GhayathAlKassem PDF

MICROMECHANICAL MATERIAL MODELS for
POLYMER COMPOSITES THROUGH ADVANCED

NUMERICAL SIMULATION TECHNIQUES
Ghayath Al Kassem
Based on a scientific research (dissertation) as collaboration between the industry and RWTH
Aachen University in Germany. Supervised by:
Committee: Univ.-Prof. Dr.-Ing. Dieter Weichert

Univ.-Prof. Dr.-Ing. Christoph Broeckmann
President: Univ.-Prof. Dr.-Ing. Dr.-Ing. E.h. Walter Michaeli

From 2005 To 2009 www.ghayyath.com
Acknowledgments
I would like to express my gratitude and appreciation to my advisors,
Univ. Prof. Dr.-Ing. Dieter Weichert (RWTH-Aachen), Dr.-Ing. Andre
Zimmermann and Dr.-Ing. Kurt Hornberger (Robert Bosch GmbH), for
their valuable suggestions, helpful guidance, and keen encouragement. I
would also like to thank Dr.-Ing. Ana Rodriguez Sanchez and Dr.-Ing
Marcus Andre for their continuous help and support. I appreciate the
contribution of Miss Melanie Leroy to this work throughout her internship
on the project.
I would also like to express my deepest gratefulness to all my family
and my loved ones, especially to my little brother Eyad who believed in me,
to my father Ahmad and my mother Bouchra who gave me all the support
and inspiration for my success in life. Although thousands of miles away,
their love and support enlightened my path and gave me hope when I
needed it most.
With love and respect,

__________________________________________________
To My Family
A BSTRACT
In order to reduce laboratory and experiments expenses, one would try to

make predictions of a new material’s behavior and response by numerical
simulations, with the chief goal being to speed up the trial and error experimental
testing and to be able to simulate real phenomena that occur at the micro level of
the composites that cannot be accurately implemented in the existing analytical
models. The recent dramatic increase in computational power available for
mathematical modeling and simulation raises the possibilities that modern
numerical methods can play a significant role in the analysis of heterogeneous
microstructures. This fact has motivated the work that will be presented in this
work, which focuses on the methodology of building up an appropriate finite
element material model describing the microstructure of the composite. It contains
numerical homogenization practice and theory, as well as micro structural material
modeling by using numerical simulation techniques on representative volume
elements (RVEs).
This work deals with the determination of macroscopic material properties of

polymer composites by meso-mechanical numerical modeling. Focus is laid on the
methodology how to build up appropriate representative volume elements (RVE) to
describe the microstructure of spherical-particles and fibers reinforced composites
and how to apply appropriate 3D boundary conditions. This work includes the
comparison of the micro structural simulated FE-models with existing empirical
and semi analytical formulations like Mori-Tanaka and the interpolative double
inclusion (Lielens’ Model) that are used extensively in material modeling. Material
characterization experiments are done on a particle reinforced polymer composite
and its unfilled matrix to extract the material properties then compared with
numerical homogenization applied on our micro material models. Various
conclusions and results are discussed for the ‘know how’ in building the
appropriate or preeminent representative material model based on the
microstructure of the composite. 3D periodic and homogeneous boundary
conditions are comprehensively studied, developed and applied to our RVEs. A new
approach and technique is established for the 3D periodic boundary conditions.
Different cases of numerical homogenization are examined, the isotropic case
assumed for the particle filled composites (spherical inclusions) and the transverse
isotropic/Orthotropic cases assumed for the fully-aligned/General-Orientation
short-fiber reinforced composites (sphero-cylindrical and cylindrical inclusions).
Major Softwares and Tools: Abaqus (numerical simulation), DigiMat MF (mean-

field homogenization), DigiMat FE (microstructure generator),
NetgenSinterStrict (microstructure generator), Origin (data assessment),
Python Modules (programmed especially for this work),
Keywords: Micromechanics, FEM material modeling, fiber and particle reinforced

polymers, Representative Volume Element, Numerical Homogenization
K urzfassung
Anstatt intensive experimentelle Prüftätigkeiten zur Materialcharakterisier-

ung durchzuführen, können durch den Einsatz moderner numerischer
Simulationsmethoden das Verhalten von neuen mehrphasigen Werkstoffen auf
Basis der Mikrostruktur vorausberechnet werden. Eine adäquate Abbildung der
werkstofflichen Zusammensetzung ist hierbei notwendig, um reale Phänomene auf
mikroskopischer Ebene zu beschreiben, die nicht mit Hilfe von analytischen
Modellen abgebildet werden können. Durch die beeindruckende Entwicklung der
zur Verfügung stehenden Computerleistung in den letzten Jahren, sind die
Möglichkeiten und Anwendungsgebiete der numerischen Simulation in Bezug auf
heterogene Werkstoff-Mikrostrukturen signifikant erweitert worden. In der
vorliegenden Arbeit wird nun eine Methode vorgestellt, Mikrostrukturen mit Hilfe
der Finiten Elemente Methode abzubilden und akkurat zu beschreiben. Dies
beinhaltet sowohl eine Beschreibung der numerischen Homogenisierung, als auch
die Anwendung der Methode der repräsentativen Volumenelemente (RVE).
Die makroskopischen Eigenschaften von Kunststoff - Verbundwerkstoffen,

gefüllt mit kugelförmigen Partikeln und mit Glasfasern, werden durch den Einsatz
von RVE und numerischer Simulation berechnet. Ein Schwerpunkt bildete dabei
die korrekte Anwendung von geeigneten 3D-Randbedingungen in der numerischen
Simulation. Die Ergebnisse werden mit existierenden empirischen und semi-
analytischen Modellen, wie Mori-Tanaka und „Double Inclusion“, verglichen und
diskutiert. Experimente werden an partikel-gefüllten Polymer-Komposites und an
der ungefüllten Matrix durchgeführt, um die benötigten Materialeigenschaften für
die Simulation zu generieren und die Ergebnisse zu validieren. 3D-periodische und
homogene Randbedingungen werden umfassend untersucht, weiter entwickelt und
auf die erstellten RVEs angewendet. Ein neuer Ansatz für die Anwendung von
periodischen Randbedingungen wird vorgestellt. Verschiedene numerische
Homogenisierungsmethoden werden untersucht; isotrop mit partikel-gefüllten
Polymer-Komposites und transvers isotrop/orthotrop mit unidirektionalen und
beliebig orientierten Kurzfaserkomposites.
Haupt Softwares und Tools: Abaqus (numerical simulation), DigiMat MF (mean-

field homogenization), DigiMat FE (microstructure generator),
NetgenSinterStrict (microstructure generator), Origin (data assessment),
Python Modules (programmed especially for this work),
Keywords: Micromechanics, FEM material modeling, fiber and particle reinforced

polymers, Representative Volume Element, Numerical Homogenization
Content
CONTENT ..................................................................................................................... 3
NOTATIONS ................................................................................................................. 6
OPERATORS ................................................................................................................ 6
SYMBOLS ..................................................................................................................... 6
ABBREVIATIONS .......................................................................................................... 7
CHAPTER Ι ................................................................................................................... 8
1. INTRODUCTION .................................................................................................... 8
1.1. MOTIVATION ...................................................................................................................... 9
1.2. THEORETICAL INTRODUCTION ........................................................................................ 11
1.3. MICRO-MACRO CONCEPTUAL MODELING...................................................................... 14
1.4. HISTORICAL THEORETICAL BACKGROUND .................................................................... 15
1.5. SCOPE, FRAMEWORK AND OBJECTIVES ......................................................................... 17
CHAPTER IΙ ................................................................................................................ 19
2. HOMOGENIZATION THEORIES AND METHODS.................................................. 19
2.1. CONCEPTUAL BACKGROUND.......................................................................................... 20
2.2. PRELIMINARIES AND BASIC EQUATIONS ........................................................................ 20
2.3. SEMI-ANALYTICAL METHODS.......................................................................................... 24
2.3.1. The Theoretical Bounds of HILL – REUSS – VOIGT ....................................................... 24
2.3.2. The asymptotic HASHIN – SHTRIKMAN bounds ............................................................. 25
2.3.3. The ESHELBY Model ............................................................................................................ 26
2.3.4. The MORI-TANAKA Model .................................................................................................. 27
2.3.5. The Self-Consistent Method................................................................................................. 29
2.3.6. Interpolative Double Inclusion Model (LIELENS’ Model) ................................................. 29
2.3.7. The HALPIN-TSAI Model ..................................................................................................... 31
2.4. COMPARISON OF SEMI-ANALYTICAL METHODS ............................................................. 33
2.5. DIRECT NUMERICAL METHODS (RVE) .......................................................................... 37
2.6. AVERAGE STRAIN THEOREM .......................................................................................... 38
2.7. AVERAGE STRESS THEOREM ......................................................................................... 38
2.8. HILL’S THEOREM ............................................................................................................. 39
2.9. THE EFFECTIVE MATERIAL LAW ..................................................................................... 39
2.9.1. Small Elastic Deformation .................................................................................................... 39
2.10. MAIN STREAM AVERAGING HOMOGENIZATION ............................................................. 42
2.10.1. Formulation ........................................................................................................................ 43
2.10.1.1. Isotropic Case .................................................................................................................... 44
2.10.1.2. Transverse Isotropic/Orthotropic Case .......................................................................... 45
CHAPTER IIΙ ............................................................................................................... 48

3. A COMPREHENSIVE STUDY, 3D BOUNDARY CONDITIONS .............................. 48
3.1. INTRODUCTION ................................................................................................................ 49
3.2. IMPLEMENTED 3D HOMOGENEOUS BOUNDARY CONDITIONS FOR RVE ..................... 50
3.2.1. Theory ..................................................................................................................................... 50
3.2.2. Development and Construction ........................................................................................... 51
3.2.3. Formulation ............................................................................................................................. 53
3.3. IMPLEMENTED 3D PERIODIC BOUNDARY CONDITIONS FOR RVE ............................... 55
3.3.1. Theory ..................................................................................................................................... 56
3.3.2. Development and Construction ........................................................................................... 59
3.3.3. Formulation ............................................................................................................................. 62
3.3.4. Examination and Verification................................................................................................ 67
3.3.4.1. Different Windowing Approach ....................................................................................... 74
3.3.4.2. Numerical Accuracy .......................................................................................................... 77
3.4. FEM MODELING – AUTOMATED PROCESS ANATOMY .................................................. 78
CHAPTER IV .............................................................................................................. 80
4. RVES WITH SPHERICAL INCLUSIONS ................................................................ 80
4.1. TYPES OF MICROSTRUCTURES (RVE) .......................................................................... 81
4.2. RVE WITH EMBEDDED SPHERICAL INCLUSIONS ........................................................... 82
4.2.1. FE-model Mesh Sensitivity ................................................................................................... 83
4.2.2. Influence of Number of Inclusions ....................................................................................... 86
4.2.2.1. Using Periodic Boundary Conditions ............................................................................. 87
4.2.2.2. Using Homogeneous Boundary Conditions .................................................................. 88
4.2.2.3. Comparison between Homogeneous and Periodic Boundary Conditions ............... 89
4.2.3. FE-modeling with Different Volume Fraction ..................................................................... 90
4.2.3.1. Using Periodic Boundary Conditions ............................................................................. 91
4.2.3.2. Using Homogeneous Boundary Conditions .................................................................. 92
4.3. RVES WITH NON-FULLY-EMBEDDED INCLUSIONS ........................................................ 93
4.3.1. Method..................................................................................................................................... 93
4.3.2. RVEs with Periodic Geometry (edge-trimmed inclusions) ............................................... 96
4.3.3. RVEs with non-Periodic Geometry (edge-trimmed inclusions) ....................................... 97
4.4. FE-MODEL, ANALYTICAL MODELS AND MEASUREMENTS ............................................. 99
CHAPTER V ............................................................................................................. 106

5. RVES FOR FIBER REINFORCED COMPOSITES ................................................ 106
5.1. TYPES OF MICROSTRUCTURES (RVE) ........................................................................ 107
5.2. RVES WITH FULLY ALIGNED FIBER INCLUSIONS (EDGE-TRIMMED) ........................... 108
5.2.1. Influence of Number of Inclusions ..................................................................................... 109
5.2.2. FE-modeling with Different Volume Fraction ................................................................... 114
5.3. FE-MODELING OF A PARTIALLY ORIENTED FIBER REINFORCED COMPOSITE ............ 119
5.3.1. Statistical study .................................................................................................................... 122
5.4. FE-MODELING OF FIBER REINFORCED COMPOSITES WITH A SINGLE AND MULTI LAYER
ORIENTATION .............................................................................................................................. 123
CHAPTER VI ............................................................................................................ 127

6. SUMMARY AND OUTLOOK ............................................................................... 127
6.1. SUMMARY ................................................................................................................... 128
6.1.1. 3D Boundary Conditions ..................................................................................................... 128
6.1.2. FE-Modeling of Particle Reinforced Composites ............................................................ 129
6.1.3. FE-Modeling of Fiber Reinforced Composites ................................................................ 131
6.1.3.1. Fully aligned fiber reinforced composite ...................................................................... 131
6.1.3.2. Partially oriented fiber reinforced composite ............................................................... 132
6.1.3.3. Multi-layer fiber orientation FE-model .......................................................................... 133
6.2. FUTURE-WORKS....................................................................................................... 134
 REFERENCES .............................................................................................. 137

Notations
Operators
x A scalar

xi Components of a vector x
xij Components of a second- order tensor x
[x] , X Tensor
x Time derivative of x ( x = dx dt )
δ ij Kronecker delta; δ ij = 1 if i = j , δ ij = 0 if i ≠ j
1
xijD Components of the deviatoric tensor xijD = xij − x kk δ ij
3
x Absolute value of x
def
1
Ω ∫Ω
x Averaged value over volume ‘ Ω ’ such as, ⋅ Ω
= .dΩ
x Mean value of x
d , ∂, δ Differential operators
Hε Single inclusion strain concentration tensor
Ln Napierian logarithm
Symbols
C ijkl Stiffness tensor components
E Young’s Modulus

n Unit normal vector

np Unit vector - orientation of the maximal principal stress
t Time
T Temperature
σ Stress tensor
σ ij Components of a stress tensor
σ eff Effective stress tensor
σ ijeff Components of the effective stress tensor
ε Strain tensor
ε ij Components of a strain tensor
ε eff Effective strain tensor
ε ijeff Components of the effective strain tensor
ωD Stored energy threshold
ωe Elastic strain energy density
ρ Density
γ 12 Engineering strain, γ 12 = 2ε 12
Abbreviations
RVE Representative Volume Element
MT Mori – Tanaka Model
FEM Finite Element Method
FE Finite Element
DI Interpolative double inclusion – Lielen’s interpolative Model
DoF Degree of freedom
MSA Main Stream Averaging (Homogenization)
MP Material Properties
BC Boundary Conditions
PBC Periodic Boundary Conditions
HBC Homogeneous Boundary Conditions
SUBC Static uniform boundary conditions
KUBC Kinematic uniform boundary conditions
RP Reference Point
CHAPTER Ι
1. Introduction
Max ISmisesI =111.3 MPa Max ISmisesI =110.1 MPa Max ISmisesI =34.1 MPa
Max IS22I =143.7 MPa Max IS22I =141.5 MPa Max IS22I =45.7 MPa
In this chapter, the main concept of this work is introduced. It describes the
efficiency and benefits in understanding the mechanical behavior of composite
materials while using a modern engineering approach in simulating the
composite at the micro-structural level
MICROMECHANICAL MATERIAL MODELS FOR POLYMER COMPOSITES THROUGH ADVANCED NUMERICAL SIMULATION TECHNIQUES
1.1. Motivation
Contemporary engineering tools and applications have been significantly improved

by the use of composite materials specially designed to provide the preferred
mechanical behavior. Some desired properties for instance are light weight, high
stiffness or high flexibility, good thermal and mechanical durability, high yield
strength under static or dynamic loading and good surface hardness. Usually
homogeneous materials satisfy only some of the desired properties. That is why
more and more interest in composite materials exists in engineering, which
combine the specific properties of its constituents in a well application-oriented
approach.
As illustrated in the following example, some concrete structures used in traffic

systems need to be protected from penetrating water and frost. Usually this is done
by a polymer coating. The polymer has the desired property of great flexibility under
mechanical and thermal loads. It can sustain large deformations under tension and
compression without initiating cracks. However, for traffic systems pure polymer
coatings would have a much too weak surface hardness and stiffness, and for these
purposes its great flexibility under shear loads is a disadvantage, too. For this
reason such polymer coatings in general are stiffened with sand. The sand
increases the hardness and resistance to shear loads, while the necessary flexibility
under thermal loads is kept. Other widely used composite materials are e.g.
concrete, fiber reinforced materials, ceramics and metal composites used in high
tech applications in industry. A drawback to the use of microheterogeneous
materials could be that inhomogeneities within the microstructure cause local
stress concentration, which is often responsible for inelastic material behavior,
damage and debonding of the inclusions from the matrix material. It is essential to
know about these phenomena and to evaluate their influence on the macroscopic
behavior correctly.
What is common to all composite materials is that their macroscopic properties are
strongly influenced and determined by the properties of the microconstituents and
CHAPTER Ι - Introduction -9-

phenomena on the microscale. The description of the microstructural phenomena

leads to a better understanding of the macroscopic behavior. However, most often
the exact microstructure is not known, so in general some statistical assumption
has to be made. The macroscopic properties are determined by a homogenization
process which yields the effective stresses and strains acting on the effective,
homogenized sample of material. This sample of material is often called statistically
representative volume element (RVE).
The goal of the homogenization process is to provide data which can be used to find
a material model for the effective material, and to identify the parameters
introduced in this material model. The effective material is supposed to represent
all macroscopic properties of the microheterogeneous material. In general, one
cannot assume the effective material model to be of the same type as the model
used for the microconstituents, which significantly complicates the search for an
effective material model. Here, an exception is linear elastic material at small
strains, since the superposition principle holds for this material.
Until some years ago, homogenization and the determination of effective material
parameters could only be done by either performing experiments or tests with the
existing material sample or by applying semi-analytical methods making rather
strong assumptions on the mechanical field variables or on the microstructure of
the material. Quite often, those semi-analytical methods do not lead to sufficiently
accurate results. Especially for microconstituents with extreme properties like near
incompressibility, the determination of effective material parameters with the
commonly used semi-analytical methods leads to considerable deviation in results
from reality.
Recently it is commonly accepted that numerical simulations of the microstructural

behavior in 3D are necessary to get more accurate a priori results for the effective
properties of the material. These numerical simulations can significantly reduce the
number of time consuming and expensive experiments with laboriously
manufactured material samples. This clearly improves the development and design
of new materials for modern engineering applications.
CHAPTER Ι - Introduction - 10 -
1.2. Theoretical Introduction
One of the foremost progresses in contemporary structural components is the

enhancement done on the materials to obtain the optimum behavior relevant to its
application. This is done through the exploitation of the materials’ microstructure.
Composite materials have their macroscopic characteristics based on the mixture of
two or more pure components like particles, platelets or fibers suspended in a
binding matrix as it is shown in Fig. 1.2.1. This mixing is used in many materials
like metal, concrete,..., polymer matrix composites, etc. In the construction of
composite materials, the basic philosophy is to select material combinations to
produce desired cumulative responses. For example, in aeronautic engineering
applications the basic choice is a harder particulate phase that acts as a stiffening
factor that adds to the metal or polymer matrix enhanced properties against
abrasion and extreme temperature-fluctuation.
Base material
additives Macroscopic
structure
Binding matrix
material
Mixing New
propeller “material”
Fig. 1.2.1 Mixing a base matrix material with spherical particles
This suggests to carry out direct numerical simulation of microstructures and to try
to establish a realistic representation of the heterogeneous structure that appends
and contains all the microscale details. Doing so and in order to capture all the
details would lead to an extremely fine spatial discretization with a very large
meshes of finite elements to carry the microscale information. Such problems are
beyond the capacity of the computational power available in the foreseeable future.
That is why the approach of taking a small micro sample that contains a finite part
of inclusions to demonstrate a “representative volume element” in combination with
proper boundary conditions to represent as close as possible the real composite
material macro-behavior would provide us with a tool to enhance and practicle
understanding of the composite’s material behavior based on its micro-
constituents.
Structure with
Actual structure effective properties
Effective
Ω properties Ω
determined
IE *
σ = IE : ε*
E (1) E (2) HOMOGENIZATION
Fig. 1.2.2. Effective material properties by homogenizing the heterogeneous

microstructure
This macro response is calculated from the micro response through a variety of
methods known as numerical homogenization. Because of these essentials the use
of homogenized material models are of common place in practically all branches of
the physical sciences.
The usual approach is to compare a constitutive relation between averages, relating

volume averaged field variables. Consequently, the so called effective properties can
be used in macroscopic analysis as illustrated in Fig. 1.2.2.
L (1)
L (3)
L (2)
L (1) >> L (2) >> L (3)
Fig. 1.2.3. The size requirements of a representative volume element
The volume averaging takes place over a statistically representative volume element
(RVE). The internal fields to be volumetrically averaged must be computed by
solving a series of boundary value problems with test loadings [6]. Such
homogenization processes are referred to as “Numerical Homogenization”, “mean
field theories”, “theories of effective properties”, etc. For details, see Jikov et al. [5]
for mathematical aspects see Aboudi [1], Hashin [2], Mura [3] and Nemat-Nasser
and Hori [4] for more in-depth studies into this subject. For a sample to be
statistically representative it must usually contain a sufficient number of inclusions
and should have a larger size relative to the size of each inclusion as described in
Fig. 1.2.3. The calculations for a RVE are still large, but are much inferior in
comparison with the simulation of the real structure. Historically most classical
analytical or semi analytical methods for estimating the macroscopic response of
such engineering materials have strongly phenomenological basis, and are in reality
non-predictive of material responses that are unidentified a-priori. This is true even
in the linearly elastic, infinitesimal strain range. In plain words such models require
extensive experimental data to “tune” parameters that have little or no physical
significance. The arguments about this issue have led to the computational
approaches which require relatively simple description on the microscale,
containing parameters that are physically meaningful or realistic. In other words,
the phenomenological aspects of the material modeling are reduced, with the
burden of the work being shifted to high performance computational methods.
Stated clearly, the aim of computational micro-macro mechanics is to develop
relationships between the microstructure and the macroscopic response of a
composite material, using representative models on the microscale that are as
simple as possible and provide an acceptable presentation for the composite
material in investigation [6].
The use of the FEM for the micromechanical analyses of random composites,
which represent most of the real composites, is very expensive from a point of view
of processing time and use of computer memory. In fact, the FEM discretization of a
representative volume element (RVE) with many heterogeneities involves a problem
with a large number of degrees of freedom (the RVE contains the heterogeneities
characterizing the microstructure of the composite). Such problems have been
analysed by Ghosh et al. [74], who have developed a plane finite element model
based on a polygonal Voronoi cell [75]. Inconveniences due to the use of random
distributions of inclusions and defects can be avoided by assuming a periodic
distribution of such heterogeneities. In fact, in this case it is possible to adopt an
RVE containing a small number of heterogeneities and equipped with suitable
periodic boundary conditions.
1.3. Micro-macro Conceptual Modeling
Throughout this work, the case of linear elasticity is considered. In this perspective,
the mechanical properties of micro heterogeneous material are characterized by a
spatially variable elasticity tensor C . Generally, in order to demonstrate the

homogenized effective macroscopic response of such materials, the relation between
averages turns to be
σ Ω
= C eff ε Ω
1.3-1
where
def
1
Ω ∫Ω
⋅ Ω
= .dΩ 1.3-2
and where σ Ω
and ε Ω
are the volume average stress and strain tensor fields
within a statistically representative volume element (RVE) of volume Ω . The
quantity Ceff , is known as the effective property, and is the elasticity tensor used in
usual structural scale analysis. Similarly, one can describe other effective
quantities such as conductivity or diffusivity, in virtually the same manner, relating
other volumetrically averaged field variables. However, in this work, we describe
exclusively the mechanical linear elastostatic problems. It is emphasized that
effective quantities such as Ceff are relations between averages.
1.4. Historical Theoretical Background
Composite materials analysis is active for a considerable period of time; estimates

on effective responses have been made under a range of assumptions on the
internal fields within the microstructure. Works dating back at least to Maxwell [9]
(1867), [10] (1873) and Lord Rayleigh [11] (1892) have dealt with determining overall
macroscopic transport phenomena of materials consisting of a matrix reinforced
with spherical particles. As for Voigt [13] (1889), he is usually credited with the
early study of the effective mechanical properties of micro heterogeneous materials.
A complementary contribution was given later by Reuss [12] (1929). Voigt assumed
that the strain field within an aggregate sample of heterogeneous material was
uniform, leading to C Ω
as an expression of the effective property, while Reuss
approximated the stress fields within the aggregate of polycrystalline material as

uniform. If the Reuss field is assumed within the RVE, then an expression for the
−1
effective property is C−1 . A fundamental result (Hill [15], 1952) will be discussed
Ω
later on in the next chapter.
Within the last decades improved estimates have been pursued. For example, the
dilute-methods family assumes that there is no particle interaction. With this
assumption one requires only the solution to a single ellipsoidal particle in an
unbounded domain. This is the primary use of the elegant Eshelby [14] (1957)
formalism, based on eigen strain concepts, which is used to determine the solution
to the problem of a single inclusion embedded in an infinite matrix of material
under uniform exterior loading. By itself, this result is of little practical interest;
however the solution is relatively compact and easy to use, and thus has been a
basis for the development of many approximation methods based on non-
interacting and weakly interacting (particle) assumptions. According to Wriggers
[60], non-interaction of particulates is an unrealistic assumption for materials with
randomly dispersed particulate microstructure, at even a few percent volume fraction
(Vf).
An effort to improve the Dilute Approximations is through ideas of self consistency

[6]. For example, in the standard Self-Consistent method, the idea is simply that a
particle ‘sees’ the effective medium instead of the matrix in the calculations. In
other words the “matrix material” in Eshelby analysis is simply the effective
medium. Unfortunately, the self-consistent method can produce negative effective
bulk and shear responses, for voids, for volume fractions of 50% and higher [60].
For rigid inclusions it produces infinite effective bulk responses for any volume
fraction and infinite effective shear responses above 40%.
Attempts have also been made to improve these approaches. For example the
Generalized Self-Consistent method encases the particles in a shell matrix material
surrounded by the effective medium (see Christensen [18]). However, such methods
also exhibit problems, primarily due to mixing scales of information in a

phenomenological manner, which are critically discussed at length in Hashin [2].
For a relatively recent and thorough analysis of a variety of classical approaches,
such as the ones briefly mentioned here see Torquato [19]-[20]. In addition to ad-
hoc assumptions and estimates on the interaction between microscale constituents,
many classical methods of analysis treat the microstructure as being a regular,
periodic infinite array of identical cells [1].
1.5. Scope, framework and objectives
This work comprises a build-up of a fully automated process for FE-models starting
from micro-structure generation to the calculation of the composite material
effective properties. It investigates, verifies and compares different types of RVEs for
sphere and sphero-cylinder inclusions representing particle and fiber reinforced
composites to existing semi-analytical models like Mori-Tanaka model, see Section
2.3.4, and the interpolative double inclusion or Lielens Model, see Section 2.3.6.
Micro-structures (RVEs) are generated as geometry with the help of the DigiMat
software package then meshed with a python script through Abaqus to obtain an
orphan mesh file. 3D boundary conditions (B.C.) are developed, tested and verified
to meet the intended numerical homogenization requirements. A new approach or
method is used to develop the 3D periodic boundary conditions that enabled us to
use it on any micro-structure independent of its geometry and does not require a
periodic mesh on the boundaries as other methods. It also enables us to control our
structure through a single independent ‘dummy’ node or element; more details are
discussed in CHAPTER IIΙ. A boundary condition module is programmed with
python language to prepare and append to the input orphan mesh file the
appropriate B.C. code. After this stage, a targeted perturbation is applied and the
job is sent to Abaqus solver. A homogenization module is developed to handle the
post processing stage over the outcome of the simulation. The types of numerical
homogenization are prompted for: Isotropic and transverse isotropic/orthotropic
cases described thoroughly in CHAPTER IΙ through Sections (2.9.1) and (2.10). This
module is responsible for calculating the composite’s effective material properties in
terms of the volume averaged stress and strain tensors of the RVE.
The framework is applied for various types of sphere, sphero-cylindrical and

cylindrical inclusion-filled RVEs. A variety of statistical testing is done to identify
the appropriate criteria for the most reliable representative volume element. A small
experimental part (single data point) is added and compared to FE-models, MT, and
Lielens model [59]. The main objectives can be summarized through the following
points:
• Build up of a micromechanical model (representative volume element) for

spherical-particles and fiber reinforced composite materials to be used as
a useful tool to verify and evaluate existing analytical and semi-analytical
material models, and to have a reliable FE-model to be used in numerical
simulation experiments that replaces real experiments
• Development of suitable 3D boundary conditions that adhere to all the
special requirements for the intended simulations and numerical
homogenization.
• Establishing an automated homogenization process acting as a tool to
determine the effective material properties of an isotropic, transverse
isotropic or orthotropic composite material based on the matrix/filler
properties and their realistic micro-geometry or structure.
• Verification and comparison between the FE-models and existing semi-
analytical models like Mori-Tanaka and the Interpolative Double
Inclusion Model (Lielens’ Model).
• A sample comparison between experimental data, semi-analytical models,
and the FE-model for spherical inclusions.
CHAPTER IΙ
2. Homogenization Theories and Methods
Ma
cro Me
so Mi
cro
RVE
Homogenization Methods
In this chapter, micro-macro scaling or homogenization theory is presented.

The most commonly known homogenization methods are described in details.
2.1. Conceptual Background
Dealing with composite materials properties is an early interest in the science of

materials. Homogenisation tools and methods to determine the effective material
properties of composites have been developed and dealt with since late 19th century
and until our times. Recently numerical homogenisation approaches based on FE
methods are being developed and enhanced to meet more realistic and precise
results based on the microstructure of the composite.
Starting from probing the inhomogeneous material, for example in linear elastic
materials to measure the Young’s modulus and Poisson ratio, a sample is tested
under tension and compression load tests. The stresses and strains measured are
the averages for the specimen. Assuming that the material is homogeneous and the
results are the effective properties of this material while in reality there is no such a
homogeneous material. Even at the micro scale when two phases are analysed, one
should always assume that each phase is homogenous by itself which is not the
case in reality since even pure material components are inhomogeneous at a certain
scale. So the assumption of homogenisation is always taken when using any type of
material properties’ predictions, whether using empirical, analytical, semi-analytical
or numerical FE-based methods.
2.2. Preliminaries and Basic Equations
In this section, some basic notations are defined. There are some formulations and
results which are needed later when we discuss the formulation of the Mori-Tanaka
model (section 2.3.4) and the Interpolative Double Inclusion or Lielens Model
(section 2.3.6). Boldface symbols denote tensors, the order of which is indicated by
the context. Einstein’s summation convention over repeated indices is used unless
3
otherwise indicated: a ij bkj ≡ ∑ a ij bkj
k =1
The inner product is generally defined as follows,
CHAPTER IΙ - Homogenization Theories and Methods - 20 -

( )
def def
A : B = Aij Bij = tr [Α ] [Β]
Τ
2.2-1
The symbols 1 and I designate the second- and fourth-order symmetric identity
tensors, respectively,
1
1ij = δ ij , and I ijkl = (δ ikδ jl + δ ilδ jk ) 2.2-2
2
Where δ ij is the Kronecker’s symbol
δ ij = 1 , if i = j and δ ij = 0 if i ≠ j 2.2-3
Hook’s elasticity operator is designated by C . In the isotropic case, it is given by:
C = 3κI vol + 2 µI dev 2.2-4
where κ and µ are the elastic bulk and shear moduli, respectively [21].
The notation C ≥ D comparing two fourth-order tensors means ‘stiffer than’ and is
defined as follows [21]:
C ≥ D ⇔ a : C : a ≥ a : D : a,
2.2-5
∀a second order symmetric tensor ( a ij = a ji )
In a micro-macro-approach, at each macro-point x , we know the macro-strain ε (x )
and need to compute the macro-stress σ (x ) , or vice-versa. At micro-level, the
macro-point is viewed as the center of an RVE with domain ω and boundary ∂ω . It

can be shown that if linear boundary conditions (BCs) are applied to the RVE, then
the problem of relating macro-strains and stresses ε and σ can be transformed
onto that of relating average strains and stresses ε and σ over the RVE [21].

We consider two-phase composites: a number of inclusions in a matrix. The matrix-

phase (m) has volume fraction Vm . The inclusions-phase has a volume fraction
V I = 1 − Vm .
As mentioned, the sub- and superscripts ‘I ’ and ‘m’ refer to the inclusions and the
matrix respectively. Hence the following are the constitutive equations for the
composite, inclusion and matrix material
σ = C eff ε ,
σ I = CI ε I , 2.2-6
σ m = Cmε m .
The volume average stress and strain tensors for inclusion and matrix materials are
written as follows,
I 1 m 1
VI V∫I Vm V∫m
σ = σ dV , σ = σ dV ,. 2.2-7
I 1 m 1
VI V∫I Vm V∫m
ε = ε dV , ε = ε dV . 2.2-8
The relationships between the total averaged stress and strain tensors with the
inclusion and matrix averages are defined by the rule of mixtures as follows,
I m
σ = VI σ + Vm σ , 2.2-9
I m
ε = VI ε + Vm ε . 2.2-10
Where V I and Vm are the volume fractions of the inclusion and matrix respectively.
Average properties and the strain concentrations are going to be portrayed for a
later use. An important concept first introduced by Hill [62] is the stress and strain
concentration tensors A and B . They are mainly correlating the average inclusion

I I
strain/stress ( ε , σ ) with the corresponding average strain/stress ( ε , σ ) of
the whole composite material. They are fourth order tensors. They are used as
follows,
I
ε =A ε , 2.2-11
I
σ =B σ . 2.2-12
We will introduce another two tensors, the first is called alternate strain
concentration tensor and denoted by Â , the second is called alternate stress
concentration tensor and denoted by B̂ . Both of these tensors relates the averages of
the inclusions and the matrix strains and stresses accordingly as shown below [48],
ˆ ε = Bˆ σ
I m I m
ε =A , σ . 2.2-13
From eqns. 2.2-10, 2.2-11, and 2.2-13 we obtain a relation between A and the Â
as follows,
A=A [
ˆ (1 − V )I + V A
I I
ˆ −1 . ] 2.2-14
Similarly from eqns. 2.2-9, 2.2-12, and 2.2-13 using the alternate stress
concentration tensors B̂ by analogy we will obtain the following relationship,
[
B = Bˆ (1 − VI )I + VI Bˆ ]
−1
. 2.2-15
With eqns. 2.2-6, one can relate the average composite stiffness and compliance in
terms of the strain/stress concentration tensors A , B and the inclusion/matrix
properties,
C eff = C m + V I (C I − C m )A , 2.2-16
S eff = S m + V I (S I − S m )B . 2.2-17

The effective or average compliance is related to the average stiffness by,
S eff = (C eff )
−1
. 2.2-18
2.3. Semi-analytical Methods
2.3.1. The Theoretical Bounds of HILL – REUSS – VOIGT
As discussed in Chapter I, early studies were carried on the concept of

homogenization of heterogeneous microstructures. Some were done more than a
century ago by VOIGT (1889)[13] and REUSS (1929)[12] who both proposed different
simple approximations for the effective material data of heterogeneous linear elastic
materials, which have been the basis for a primary result by HILL (1952)[15].
The VOIGT and REUSS assumptions have a physical interpretation as being displayed
in (Fig. 2.3.1). Looking at a rod under a tension load the VOIGT approach would be
exact for different materials being connected in parallel relative to the applied load.
The REUSS model would be exact for different materials being connected in series.
Reuss Voigt
u u
Materials in series Materials in parallel

connection connection
Fig. 2.3.1 Geometrical Interpretation of VOIGT and REUSS theoretical bounds

Taking into consideration the basic theory behind the Voigt and Reuss bounds we
can illustrate the use of the strain concentrations mention in the previous section.
Regarding Voigt bound, it corresponds to the assumption that the inclusion and the
matrix both experience the same uniform strain. Then the average strain tensors of
I
the inclusion and matrix are equal to the composite average strain ε = ε , so
using eqn. ( 2.2-11) we get A = I , therefore we conclude from the stiffness tensor
eqn. ( 2.2-16) the following expression [48],
CVoigt = C m + V I (C I − C m ) = V I C I + Vm C m . 2.3-1
This leads to the representation of the Voigt upper bound (or the rule of mixtures) of
the effective stiffness of the composite. On the other hand, Reuss assumes that the
inclusion and matrix experience same uniform stress. This means that the stress
concentration B = I and by analogy the compliance tensor eqn. ( 2.2-17) turns to be
[48],
S Reuss = S m + V I (S I − S m ) = V I S I + Vm S m . 2.3-2
This leads to the representation of the Reuss lower bound of the effective stiffness of
the composite.
2.3.2. The asymptotic HASHIN – SHTRIKMAN bounds
More tight bounds for linear elasticity were proposed by HASHIN and SHTRIKMAN
(1962), (1963). HASHIN and SHTRIKMAN bounds are based on variational principles.
They engage the principle of minimum potential energy and the principle of
minimum complementary potential energy.
The bounds for the material parameters of an isotropic linear elastic effective
material consisting of two phases with volume fractions V1 and V2 and material
parameters K 1 , K 2 , µ1 and µ 2 , respectively are (see [60] and [61])

V2 1 − V2 2.3-3
K1 + ≤ K eff ≤ K 2 +
1 3(1 − V2 ) 1 3V2
+ +
K1 − K 2 3K1 + 4 µ1 K1 − K 2 3K 2 + 4 µ 2
V2 1 − V2
µ1 + ≤ µ eff ≤ µ 2 + 2.3-4
1 6(1 − V2 )( K1 + 2 µ1 ) 1 6V2 ( K 2 + 2 µ 2 )
+ +
µ1 − µ 2 5µ1 (3K1 − 4 µ1 ) µ1 − µ 2 5µ 2 (3K 2 + 4 µ 2 )
The HASHIN and SHTRIKMAN bounds are only asymptotic bounds and strictly valid only
for a theoretically infinite size of the representative volume element they are used
for. But they are the tightest possible bounds for general isotropic materials without
restrictions on the geometry of the microstructure [61].
2.3.3. The ESHELBY Model
The introduction of the Eshelby model middle of the 20th century is one of the major
achievements in the analytical approach for predicting the effective material
properties of heterogeneous microstructures besides the previously mentioned
bounds. Many models are based on this analysis going back to the work of ESHELBY
(1957) who found a general solution for one ellipsoidal particle embedded in an
infinite matrix in linear elasticity. ESHELBY (1957) found that for a homogeneous
isotropic infinite body with an ellipsoidal inclusion subjected to a uniform
eigenstrain ε * , the resulting strain field within the inclusion is uniform and can be
described by,
ε = ξ − ε* , 2.3-5
where ξ is the called the fourth rank ESHELBY tensor. It only depends on the
geometry of the ellipsoidal inclusion and POISSON’s ratio. Eshelby’s model can be
used to predict the effective stiffness of a composite with ellipsoidal inclusions at

dilute concentrations. That is why it is sometimes called the dilute Eshelby’s model.
Note that the average strain is identical to the applied strain ε A [48]
ε = εA . 2.3-6
Therefore the relation between the average composite strain and the average
inclusion’s strain is
[
ε = ε I I + ξS m (C I − C m ) ,] 2.3-7
For a representative formulation of the above equation, see Tucker (1999)[27].

Using the principle of strain concentration tensors introduced in section 2.2 then
eqns. ( 2.2-11) and ( 2.3-7) give us,
I
ε = A Eshelby ε . 2.3-8
Therefore,
[ ]
A Eshelby = I + ξS m (C I − C m ) .
−1
2.3-9
This form will be later used for the derivation of Mori-Tanaka’s and Lielens’ models,
which are based on Eshelby’s model.
2.3.4. The MORI-TANAKA Model
The Mori-Tanaka (MT) model was proposed by Mori and Tanaka (1973) and it is
suited for composites with moderate inclusion volume fraction. For details on
formulation and numerical implementation see Doghri and Ouaar [21].
Mori-Tanaka’s assumption was that when many identical particles are introduced
to the composite microstructure, the average inclusion strain is given by

I m
ε = A Eshelby ε . 2.3-10
This means, within a concentrated composite each single inclusion sees a far field
strain that is equal to the average strain of the matrix rather than the composite as
in Eshelby’s case (See eqn. 2.3-8). Here we will use the alternate strain concentration
tensor described in eqn. ( 2.2-13) to correlate MT to Eshelby’s strain concentration
tensor,
ˆ MT = A Eshelby .
A 2.3-11
Using the above result with eqn. ( 2.2-14) one obains the Mori-Tanaka strain
concentration tensor,
[
A MT = A Eshelby (1 − v I )I + v I A Eshelby ]−1
. 2.3-12
This can be used in eqn. (2.2-16) to calculate the overall effective stiffness tensor of
the composite.
cm
cI
Fig. 2.3.2 Mori-Tanaka’s proposition

2.3.5. The Self-Consistent Method
Another approach to account for higher inclusion’s volume fractions is the self
consistent method which assumes the surrounding material of one inclusion to be
the effective material of the composite itself. Therefore, eqn. ( 2.3-9) leads to the
following form by substituting the matrix properties with the composite’s properties
[
A SC = I + ξS (C I − C ) ] −1
2.3-13
This self consistent approach is generally credited to Hill [17][16] who originally
focused on spherical particles and fully aligned fibers.
2.3.6. Interpolative Double Inclusion Model (LIELENS’ Model)
The double inclusion model (DI) was proposed by Nemat-Nasser and Hori [4] see
also Lielens [43], and supposes that each spheroidal inclusion (I ) ––of stiffness
(C I ) ––is wrapped with a matrix material of stiffness (C m ) . The outer reference
material has a stiffness (C R ) . The composite has an average or effective stiffness
(C eff ) . For details on formulation and numerical implementation see Doghri and
Ouaar [21].
By choosing the surrounding reference stiffness (C R ) to be either the matrix,

inclusion’s or the effective composite’s stiffness; one can retrieve many
homogenization models. The choice (C R = C eff ) , this means that the inclusion is
surrounded by a material having the effective stiffness of the whole composite, gives
the generalized self consistent model. A second choice is (C R = C m ) , the stiffness of
the real matrix material gives the Mori-Tanaka model, thus describing a lower

bound for the alternate concentration tensor on the presumption that the inclusion
is stiffer than the matrix, as it is shown below,
ˆ lower = A
A [
ˆ MT = A Eshelby = I + ξS m (C I − C m ) −1 . ] 2.3-14
A third choice of (C R = C I ) , the stiffness of the real inclusion (I ) . This means that
the matrix is stiffer and engulfing a softer material of the inclusion. In this case, it
is found that
ˆ upper = A
A [ ] = [A
ˆ MT −1
] = [I + ξ S (C
Eshelby −1 I I m
]
− CI ) . 2.3-15
This case can be called the inverse MT model, as it corresponds to MT for a

composite where the material properties of the inclusion and the matrix are
permuted. This describes the upper bound since the reference is taken to be the
stiffer material of the inclusion. Note that ξ I is now calculated for inclusions of
matrix material and surrounded by the inclusion material, i.e. inversed.
Â lower and Â upper correspond to lower and upper stiffness estimates

respectively, which are very much related to Hashin-Shtrikman bounds (Hashin
and Shtrikman, 1963). Consequently, Lielens (Chapter 9 in (Lielens, 1999))[59]
proposed a homogenization model that assumes for higher volume fractions the
effective properties are more drifted towards the upper bound (the stiffer phase), in
this case the inclusion. While at relatively lower volume fractions the model is
drifting results towards the lower bound (the softer phase), in this case the binding
matrix, which is based on the following interpolation between these bounds based
on the inverse of the alternate concentration tensors
{
ˆ Lielens = (1 − λ ) A
A [
ˆ lower ] −1
[
ˆ upper
+λ A ] }
−1 −1
2.3-16

where λ (V I ) is a function of the inclusions volume fraction and is a smooth

interpolation function which satisfies:
dλ λ (V I ) = 0, λ (V I ) = 1,
λ (V I ) > 0, (V I ) > 0, lim lim 2.3-17
dv I v →0
I v →1
I
Lielens proposed the following expression for λ (V I ) :
1
λ (V I ) = V I (1 + V I ) 2.3-18
2
2.3.7. The HALPIN-TSAI Model
There exist numerous micromechanics-based models which were developed to

predict a complete set of elastic constants for aligned short-fiber composites. One of
the most popular ones is the Halpin-Tsai model [71] which was initially developed
for continuous fiber composites and which was derived from the self-consistent
models of Hermans [22] and Hill [23].
The Halpin-Tsai equations can be expressed in a short and effortlessly usable form
which might be one of the reasons why they have found a broad usage:
M 1 + ξηV I M I −1
= with η = 2.3-19
Mm 1 − ηV I M I +ξ
V I is the fiber volume fraction and M stands for any of the moduli listed in Table:
2.3-1. E11 and E22 are the longitudinal and the transverse Young’s modulus, G12
and G23 the in-plane and out-plane shear modulus, respectively. K23 is the plane-
strain bulk modulus and ν 21 the longitudinal Poisson’s ratio of the unidirectional

transversely isotropic short fiber composite. The corresponding values of the

empirical parameter κ are also listed in Table: 2.3-1.
M MI Mm κ
E11 EI Em 2a
E22 EI Em 2
G12 GI Gm 1
M I −1
G23 GI Gm η=
M I +ξ
Table: 2.3-1 κ is listed for the different substitutions of MI and Mm
κ is correlated with the geometry of the reinforcement and it was found empirically
that predictions for E11, the Young’s modulus in fiber direction, are best if κ = 2a ,
where a is the fiber aspect ratio, defined as:
L
a= , 2.3-20
d
L is the fiber length and d the fiber diameter. It can be shown that for ξ → ∞ the
Halpin-Tsai equations become the rule of mixtures (Voigt bound) where fiber and
matrix experience the same, uniform strain:
M = V I M I + Vm M m , 2.3-21
The rule of mixtures is also applied to calculate the longitudinal Poisson’s ratio ν 21
although predictions are not accurate when matrix and fibers have considerably
different Poisson’s ratios.
v 21 = V I v I + Vm v m , 2.3-22
The Halpin-Tsai model can deal both with isotropic and transversely isotropic fibers
e.g carbon fibers because the underlying self-consistent theories of Hermans [22]
and Hill [23] apply also to transversely isotropic fibers.

2.4. Comparison of semi-analytical methods
The following comparison is done between different homogenization methods for

three different cases. The tested composite materials are isotropic with the following
properties listed below (shear and bulk moduli):
CASES Material Matrix (MPa) Inclusion (MPa)

Case -I- Low Contrast G=3 K=7 G = 30 K = 70
Case -II- High Contrast G=3 K=7 G = 3000 K = 7000
Case -III- Voids G=3 K=7 G=0 K=0
As shown in (Fig. 2.4.1, Fig. 2.4.2 and Fig. 2.4.3), the effective material properties
are plotted as a function of the volume fraction of the inclusion material. One can
clearly see that the direct methods have severe difficulties handling the extreme
cases of rigid or void inclusions, and the more the material data of the matrix and
the inclusion material differ, the less reliable are the analytical approximations even
for the linear elastic case. A general overview of the various analytical
approximation methods for linear elastic materials is given for example in Aboudi
(1992) [29].

90
Kmatrix = 7 MPa
80
Gmatrix = 3 MPa Voigt
70
Kinclusion = 70 MPa Reuss
E-modulus [MPa]
60 Ginclusion = 30 MPa HSlow

50 HSup
40 Halpin
Lielens
30
Mori-Tanaka
20
Self consistent
10
0
0 0.2 0.4 0.6 0.8 1
Volume fraction (inclusion) [-]
35
Kmatrix = 7 MPa
30 Gmatrix = 3 MPa Voigt
25 Kinclusion = 70 MPa Reuss
G-modulus [MPa]
Ginclusion = 30 MPa HSlow

20 HSup
15 Halpin
Lielens
10 Mori-Tanaka
Self Consistent
5
0
0.000 0.200 0.400 0.600 0.800 1.000
Fig. 2.4.1 CASE –I– Low contrast

7000 Kmatrix = 7 MPa

Gmatrix = 3 MPa
6000 Voigt
Kinclusion = 7000 MPa
Reuss
E-modulus [MPa]
5000 Ginclusion = 3000 MPa

HSlow
HSup
4000
Halpin
3000 Lielens
Mori-Tanaka
2000
Self Consistent
1000
0
0 0.2 0.4 0.6 0.8 1
3000
Kmatrix = 7 MPa
2500 Gmatrix = 3 MPa
Voigt
Kinclusion = 7000 MPa
Reuss
G-modulus [MPa]
2000 Ginclusion = 3000 MPa

HSlow
HSup
1500
Halpin
Lielens
1000
Mori-Tanaka
Self Consistent
500
0
0.000 0.200 0.400 0.600 0.800 1.000
Fig. 2.4.2 CASE –II– High contrast

10
-Hashin-Shtrikman Kmatrix = 7 MPa
9
upper bound, HSup
8 -Reuss Gmatrix = 3 MPa
-Halpin-Tsai Kinclusion = 0 MPa
7
E-modulus [MPa]
-Lielens
(are not applicable) Ginclusion = 0 MPa
6 Voigt
HSlow
5
Mori-Tanaka
4 Self Consistent
3
2
1
0
0 0.2 0.4 0.6 0.8 1
Voluma fraction (inclusion) [-]
4.0
-Hashin-Shtrikman Kmatrix = 7 MPa
3.5 upper bound, HSup
-Reuss Gmatrix = 3 MPa
3.0 -Halpin-Tsai Kinclusion = 0 MPa
G-modulus [MPa]
-Lielens
Ginclusion = 0 MPa Voigt
2.5 (are not applicable)
HSlow
2.0 Halpin
Mori-Tanaka
1.5
Self Consistent
1.0
0.5
0.0
0.000 0.200 0.400 0.600 0.800 1.000
Volume fraction (inclusion) [MPa]
Fig. 2.4.3 CASE –III– Voids

2.5. Direct Numerical Methods (RVE)
The limitations faced when using analytical approximation methods make direct
numerical simulations necessary. Therefore, during the last years numerical
methods to directly compute the effective material data gained more and more
interest and importance. Most of those methods are developed only for linear
material laws and small deformations. Just recently and due to the increasing
computational power available, a couple of methods for non-linear elasticity and
general non-linear material behavior have been developed [61]. Theoretical work has
been done by HUET (1982)[30], HUET (1990)[31] and TORQUATO (1991)[32].
ZOHDI & WRIGGERS (2001a)[33] and ZOHDI & WRIGGERS (2001b) [34] have
worked on computational homogenization of geometrically linear and possibly
materially non-linear microstructures. For fiber reinforced materials including
delamination at small strains see e.g. DÖBERT (2001)[35]. For general 2D problems
with DIRICHLET boundary conditions fulfilled only in the integral over the
representative volume element work has been done by LARSSON & RUNESSON
(2004)[36]. Homogenization at finite strains and possibly inelastic material behavior
has been done by SCHRÖDER (2000)[37], MIEHE ET AL. (2002)[39] and MIEHE
(2003)[38]. This approach yields a load dependent effective material tangent
stiffness and this way is applicable to multi-scale methods. Multi-scale methods
have been investigated for example by ORTIZ (2003)[40].
Ω10
Homogenization
Ω 02
Ω0
Fig. 2.5.1 Representative Volume Element (RVE)

The representative volume element (RVE) is a sample of the material microstructure

that the macroscopic body consists of as shown in (Fig. 2.5.1). In order to be
representative, the size of the RVE is of great importance. As will be discussed in
details later in this monograph, HILL’s condition can be used as a criterion for the
quality of the choice of the size of the RVE. In the initial configuration the RVE
assumes the domain Ω 0 . Assuming the RVE consists of a matrix material and an
inclusion material the domain Ω 0 can be divided into the two sub-domains Ω10 and
Ω 02 representing the matrix and the particle material.
2.6. Average Strain Theorem
The average strain theorem states that for any perfectly bonded material within the
RVE and for an exterior homogeneous displacement given on the entire boundary of
the RVE, the volume average of the strain is the applied displacement on the
boundary. For details on the theory and derivation see Löhnert [61].
2.7. Average Stress Theorem
The average stress theorem states that for a given uniform external load on an RVE
the volume average of the forces within the RVE is identical to the given force on the
boundary in case of absence of body forces. Again, this can easily be proved for the
small deformation theory. For more details on the theory and derivation, see
Löhnert [61].

2.8. Hill’s Theorem
As for the practical applications, the choice of the size of the RVE is very important.
It has to be chosen in a way such that on the one hand the RVE is small relative to
the macroscopic body of interest and on the other hand it is large enough such that
the boundary field fluctuations are relatively small. It is widely accepted that HILL’s
condition is an appropriate criterion for the right choice of the size of the RVE. It
states that the energy on the micro-level has to be the same as the effective energy
for the homogenized material over the volume if uniform stresses or strains exist on
the boundary of the RVE, and it is formulated as follows,
σ:ε ω
= σ ω
: ε ω
, 2.8-1
2.9. The Effective Material Law
The aim of the homogenization procedure is to find constitutive equations for the
effective material and to fit the parameters introduced in this constitutive model to
the results of the numerical homogenization. In order to find a material law and
parameters for the effective material some further assumptions and requirements
are necessary. In case the constitutive model for the effective material is assumed to
be isotropic, it is necessary that the microstructure is statistically able to reflect
isotropic behavior. For non-spherical inclusions it is important that the distribution
as well as the orientation of the inclusions is random.
2.9.1. Small Elastic Deformation
The small elastic deformation conjecture is applied in our calculations of the

effective material properties of sphere-filled RVEs (material-microstructures) in the
case of isotropy with linear elastic assumption. The numerical homogenization is
part of a whole automated process in creating our material model that will be

discussed in details in the following chapters. The simplest case to get the effective
material model and the corresponding parameters is given for microstructures
which only consist of linear elastic materials which are perfectly bonded. Due to the
linearity on the micro-level, the effective material model is linear elastic as well
since the principle of superposition holds. As a result the material parameters will
definitely not be path dependent.
In general, even if the materials on the micro-level are isotropic, the effective
material can show anisotropic behavior. A general anisotropic linear elastic material
may have twenty one independent material parameters. With one type of test,
meaning one set of boundary conditions it is possible to calculate at most six of
those parameters, since one obtains only six independent effective stress or strain
components for the six independent strain or stress components prescribed on the
boundary of the RVE [61].
 σ 11   C eff eff
C1122 eff
C1133 eff
C1112 eff
C1123 eff
C1131   ε 11 Ω 
 Ω0   1111  0 
 σ 22 Ω0
  C1122
eff eff
C2222 eff
C2233 eff
C2212 eff
C2223 eff
C2231   ε 22 Ω 
   eff eff   
0
σ 33 C eff
C2233 eff
C3333 eff
C3312 eff
C3323 C3331  ε 33 Ω
 Ω0 
• 0 
=  1133 2.9-1
 σ 12 Ω0
  C1112
eff eff
C2212 eff
C3312 eff
C1212 eff
C1223 eff
C1231   2ε 12 Ω 
   eff eff 
 0

σ 23 eff eff eff eff
2ε 23 Ω
 Ω0   C1123 C2223 C3323 C1223 C2323 C2331   0

   C eff eff   
σ 31  1131
eff
C2231 eff
C3331 eff
C1231 eff
C2331 C3131   2ε 31 Ω
 Ω0  0 
For the isotropic case it is reduced to the following,


σ 11 Ω0

  [3k + 4µ ] [3k − 2 µ ] [3k − 2 µ ] 0 0 0   ε 11 Ω 

  0
 σ 22 Ω0
  [3k − 2µ ] [3k + 4 µ ] [3k − 2 µ ] 0 0 0   ε 22 Ω 
   
0
σ 33  [3k − 2µ ] [3k − 2 µ ] [3k + 4 µ ] 0 0 0   ε 33 Ω

 Ω0  0 
=1  • 2.9-2
 σ 12 Ω0
 3 0 0 0 [3µ ] 0 0   2ε 12 Ω 
   0

 σ 23 Ω0 
 0 0 0 0 [3µ ] 0   2ε 23 Ω 
  0


σ 31 
Ω0 

 0 0 0 0 0 [3µ ]  2ε 31 Ω 
0 

So for a general anisotropic linear elastic effective material at least 4 different

linearly independent types of tests have to be performed in order to be able to
calculate all the effective material parameters. In case of isotropy the number of
parameters reduces to two, so one type of test with an appropriate choice of
boundary conditions will be enough to obtain both material parameters. However, if
the effective material is assumed to be nearly incompressible, to get more accurate
effective material data it might be better to perform two tests, one isochoric test to
obtain the shear modulus µ eff , and one volumetric test to obtain the bulk modulus
K eff [61]. Then the effective material parameters can be computed from eqn. 2.9-2
as follows,
trσ
1 3 Ω0
K eff = 2.9-3
3 trε
3 Ω0
and
1 σd : σd
Ω0 Ω0
µ eff = 2.9-4
2 ε d
: ε d
Ω0 Ω0
trσ trε
where σ d = σ − 1 and ε d = ε − 1 are the deviatoric parts of the stress and strain
3 3
tensor, respectively.
The elastic modulus and Poisson ratio are calculated according to the classical
relations of isotropy,
9 K eff µ eff 3K eff − 2 µ eff

E eff = and ν eff = 2.9-5
3K eff + µ eff 6 K eff + 2 µ eff
In the homogenization process for isotropic material, we followed a statistical

procedure in order to dilute the effect of the non-structural geometries of our
randomly generated microstructures which exist in reality. Taking for example an

RVE made up of randomly distributed spheres, we apply a tensile load in the X, Y

and Z directions and we run a simulation job for each case. Afterward, we compute
the effective MP ( E eff and ν eff ) for each case then we calculate the average of the
three results as follows:
E eff = (E CaseI
eff eff
+ E CaseII eff
+ E CaseIII )3 2.9-6
ν eff = (ν CaseI
eff
+ ν CaseII
eff
+ ν CaseIII
eff
)3 2.9-7
In CHAPTER IV, the statistical implementation of the above homogenization will be

thoroughly discussed and compared to Mori-Tanaka and Lielens Models.
2.10. Main Stream Averaging Homogenization
The aim of the main stream averaging (MSA) homogenization procedure is to find
constitutive equations for the effective material properties using a simple direct
volume averaging equations. Many researchers like Charles L. Tucker III and Erwin
Liang [48] used this method in transverse isotropic homogenization to calculate the
longitudinal and transverse independent material properties. Also this method
bypasses the time and computation efforts needed by the optimization method to
calculate the five independent material properties as done by Gusev, see [49],[50].
In this work, we actually suggested the naming of this method to be “Main Stream
Averaging Homognisation”, because it calculates the effective material property in
the main direction of stresses relative to the perturbation used on the model. A
prerequisite for this method to properly function is to have a uni-axial stress state
in the direction of the perturbation when applying compressive or tensile loadings
on the micro-structure. I.e., we apply a definite perturbation to calculate a definite
material property. For example, if applying a tensile perturbation in the x-direction

along fiber alignment in a transverse isotropic case, then the effective longitudinal
E-modulus is a function of the volume average stress and strain tensors in the
direction of the perturbation,
σ xx Ω0
E xxeff = 2.10-1
ε xx Ω0
In this case we neglect the other stress tensor components (with a negligible error).
Actually the study of different types of RVEs that will be discussed in the coming
chapters, shows less than 0.001% error if compared to an exact solution which
exists in the isotropic case, see Section 2.9.1.
Fig. 2.10.1 Same size, non-periodic, edge trimmed sphere-filled RVE
This is valid only if we used proper boundary conditions that retain a uni-axial
stress state, which is given by the 3D homogeneous boundary conditions and our
3D periodic boundary conditions that are discussed comprehensively in CHAPTER
IIΙ.
2.10.1. Formulation
The formulations described in the following sections are arranged according to the
respective perturbation applied to the model and divided into two procedures, one
for the isotropic case with two independent parameters ( E ,ν ) and the second for the
transverse isotropic case with five independent parameters ( E11 ,ν 12 , E 22 ,ν 23 , G12 ).

2.10.1.1. Isotropic Case
Main stream averaging (MSA) homogenization method is not mainly used for the
isotropic case in view of the fact that the exact solution exists for the two
independent parameters as described in Section 2.9.1. But it is later on used in the
verification and validation of the MSA homogenization in comparison to the exact
formulation in the case of isotropy; consequently to be adopted for our transverse
isotropic case of fiber filled RVEs.
Case I: MSA Formulation for tensile perturbation in the x-direction (Fig. 2.10.1) is:
σ 11 Ω0
E eff = E11eff = 2.10-2
ε 11 Ω0
ε 22 Ω0
ε 33 Ω0
ν 12eff = − ;ν 13eff = −
ε 11 Ω0
ε 11 Ω0 2.10-3
ν eff
= (ν eff
12 +ν eff
13 )2
Case II: MSA Formulation for tensile perturbation in the y-direction (Fig. 2.10.1) is:
σ 22 Ω0
E eff = E 22
eff
= 2.10-4
ε 22 Ω0
ε 11 Ω0
ε 33 Ω0
ν 21eff = − ;ν 23
eff
=−
ε 22 Ω0
ε 22 Ω0 2.10-5
ν eff
= (ν eff
21 +ν eff
23 )2
Case III: MSA Formulation for tensile perturbation in the z-direction (Fig. 2.10.1) is:
σ 33 Ω0
E eff = E 33
eff
= 2.10-6
ε 33 Ω0

ε 11 Ω0
ε 22 Ω0
ν 31eff = − ;ν 32
eff
=−
ε 33 Ω0
ε 33 Ω0 2.10-7
ν eff = (ν 31eff + ν 32eff ) 2
In this case of isotropic homogenization and for statistical purposes, if wished, the
above equations can be used in conjunction with each other, i.e. the three
perturbations are performed and the material properties from each case are
calculated and then averaged,
E eff = (E CaseI
eff eff
+ E CaseII eff
+ E CaseIII )3 2.10-8
ν eff = (ν CaseI
eff
+ ν CaseII
eff
+ ν CaseIII
eff
)3 2.10-9
In our statistical studies on sphere-filled RVEs, we will use the exact solution in
Section 2.9.1 to calculate the two independent material properties.
2.10.1.2. Transverse Isotropic/Orthotropic Case
In our study, MSA homogenization method is used for the transverse isotropic case
of fiber reinforced composite material. The representative volume elements are filled
with sphero-cylindrical inclusions (Fig. 2.10.2).

3
1
Fig. 2.10.2 Same size, non-periodic, edge trimmed

fully aligned fiber-filled RVE
In order to calculate the five independent effective material parameters, the

microstructure undergoes three types of specific perturbations where each type
enables the calculation of the effective properties in its direction in terms of the
volume averaged stress and strain tensors as shown below:
Case I: MSA Formulation for tensile perturbation in the 1-direction, ( E11eff ;ν 12eff ) are:
σ 11 Ω0
E11eff = 2.10-10
ε 11 Ω0
ε 22 Ω0
ν 12eff = − 2.10-11
ε11 Ω0
eff
Case II: MSA Formulation for tensile perturbation in the 2-direction, ( E 22 ;ν 23
eff
) are:
eff
σ 22 Ω0
E 22 = 2.10-12
ε 22 Ω0
ε 33 Ω0
ν 23eff = − 2.10-13
ε 22 Ω0

eff
Case III: MSA Formulation for tensile perturbation in the 3-direction, ( E 33 ;ν 31
eff
) are:
eff
σ 33 Ω0
E 33 = 2.10-14
ε 33 Ω0
ε 11 Ω0
ν 31eff = − 2.10-15
ε 33 Ω0
Case IV: MSA Formulation for shear perturbation in the 12-direction, ( G12eff ) is:
σ 12 Ω0
σ 32 Ω0
G12eff = eff
, G32 = where γ 12 = 2ε 12 and γ 32 = 2ε 32 2.10-16
γ 12 Ω0
γ 32 Ω0
In our statistical studies on fiber-filled RVEs, we will use the MSA homogenisation
for the transverse isotropic case to calculate the five independent material
properties and compare them to the existing semi-analytical models. This can be
surely expanded by adding other perturbations to calculate the other independent
parameters in a model with fiber orientation, where orthotropic behaviour governs
the composite material model. In our orthotropic models we will calculate up to 7
independent parameters enough for reasonable comparison and evaluation of the
semi-analytical models like Mori-Tanaka’s and Lielens’.

CHAPTER IIΙ
3. A Comprehensive Study, 3D Boundary Conditions
X- Tensile X- Tensile
PRESCRIBED Perturbation 3D PERIODIC Perturbation
X
Y
Y X
Z
This chapter includes a detailed study of the construction of three dimensional

periodic and homogeneous boundary conditions describing the targeted
advantages they endow with later usage in the RVE’s micro-simulations
3.1. Introduction
In a numerical simulation, it is unnecessary and not efficient to simulate everything

we encounter, especially when there are reliable analytical models that sufficiently
describe and solve the task. Generally we choose a region of interest in which we
conduct a numerical simulation where limitations of analytical models exist. The
interesting region has a certain boundary with the surrounding environment.
Numerical simulations therefore have to consider the physical processes in the
boundary region by appropriately chosen boundary conditions (BC). Different
boundary conditions may cause quite different simulation results. Improper sets of
boundary conditions may introduce nonphysical influences on the simulation
system. So arranging the boundary conditions for different problems becomes very
important. While at the same time, different variables in the environment may have
different boundary conditions according to certain physical problems.
Starting by the concept of micro-scale heterogeneous materials reveals the

need to build up FE models that describe their realistic heterogeneous
microstructure. So it is not only important to define or build a representative
volume element (RVE) but also to have the proper choice of boundary conditions
that enables us to correctly predict the simulation response from which we will
calculate the effective material properties using direct numerical homogenization
methods as described in CHAPTER IΙ in Sections (2.9) and (2.10).
Boundary conditions mainly portray the macro behavior of the microstructure in

the simulation process. For instance, the two types of boundary conditions we are
using in this work depict a couple of aspects. If we pick the choice of an RVE with
3D periodic boundary conditions then the simulation results being generated would
represent a macro structure consisting of periodically-repeated cells. While the
choice of 3D homogeneous boundary conditions, the results would consider the RVE
as the macro structure itself with its micro-constituents.
CHAPTER IIΙ - A Comprehensive Study, 3D Boundary Conditions - 49 -

Generally speaking, boundary conditions represent the type and value of

constraints that control the simulation response of our microstructure (RVE) and
their usage is dependant on the type of the RVE used due to the various geometric
possibilities in generating them. The types of RVEs will be thoroughly discussed in
CHAPTER IV and CHAPTER (V).
In this chapter, the index notation is used for the detailed formulation of the
boundary conditions.
3.2. Implemented 3D Homogeneous Boundary Conditions

for RVE
The concept of the 3D homogeneous boundary conditions (HBC) is also used in our
microscopic approach in modeling and simulating the composite material
(inclusion/matrix). HBC are less time consuming than periodic boundary
conditions, hence they are more suitable for sufficiently large RVEs, i.e. containing
a high number of inclusions to be represented as close as possible to reality. In our
study they are intensively used in the modeling of fiber reinforced composite
material, where cylindrical and sphero-cylindrical inclusions are used. Keeping in
mind that PBC is logically useful with periodic microstructures (RVEs with periodic
boundary-trimmed inclusions, or fully embedded inclusions). In this work the RVEs
representing fully aligned fiber reinforced composites are not geometrically periodic
microstructures. Consequently the studies on those RVEs that are laid down in
CHAPTER V used homogeneous boundary conditions.
3.2.1. Theory
Following (Aboudi 1991) [54], homogeneous boundary conditions are obtained in

the following forms,

i. Kinematic uniform boundary conditions (KUBC): The displacement ‘ u i ’ is
imposed at point ‘ x i ’ belonging to the boundary ‘ Γ ’ such that:
u i (Γ ) = ε ij0 x j ∀x j ∈ Γ 3.2-1
Where ε ij0 is a constant tensor representing the global strains that does not
depend on x i
The KUBC are the adopted in this work representing the applied homogenous
boundary conditions on our FE-models.
ii. Static uniform boundary conditions (SUBC): The traction vector ‘ t i ’ is
prescribed at the boundary ‘ Γ ’ such that:
t i (Γ ) = σ ij0 n j ∀x j ∈ Γ 3.2-2
Where σ ij0 is a constant tensor representing the global stresses that does not depend
on x i , and ‘ n i ’the vector normal to ‘ Γ ’ at ‘ x i ’
3.2.2. Development and Construction
Homogeneous boundary conditions (HBC) are used on all our material models
especially on RVEs with relatively large number of finite elements, because HBC
provide less computational effort in simulation than the periodic boundary
conditions we mentioned above, due to the large number of constraints or
equations used in the periodicity analysis, see Section 3.3.3. During the
development stage, the first condition was to prevent rigid body movement. The idea
was to restrain certain degrees of freedom (DOF) of three adjacent faces of the cube
and set free the others and apply a certain perturbation. Two cases are developed
for the microstructure. They are homogeneous boundary conditions for:

• Uni-axial perturbations (Tension/Compression)

• Shear Loadings
In order to have a flexible control over the boundaries of the microstructure, six
reference points for each of the faces of the cube have been introduced. Six node
sets are established in reference to Fig. 3.3.3 and Fig. 3.2.1 as follows:
• Node Set - Description (Cube faces) • Ref. Point
o Xinf - All Rear Nodes (AA1D1D) o RP 1

o Xsup - All Front Nodes (BB1C1C) o RP 4
o Yinf - All Bottom Nodes (AB1C1D1) o RP 2
o Ysup - All Top Nodes (ABCD) o RP 5
o Zinf - All Right Nodes (CC1D1D) o RP 3
o Zsup - All Left Nodes (AA1B1B) o RP 6
Table 3.2-1 Boundary sets and their corresponding reference points
In the above table, each node set represents a group nodes that belongs to one of
the RVE boundary surfaces (cube faces). For example, ‘Xinf‘ is the set of nodes
belonging to inferior cube-face normal to the x-axis while ‘Xsup‘ is the set of nodes
belonging to the superior cube-face normal to the x-axis. The nomenclature of the
RVE boundary surfaces are described in Fig. 3.3.3.
In Fig. 3.2.1, a fully meshed RVE is presented along with the relative reference
points for each face (boundary). These projections show each reference point with
its relative surface. Each RP is tied to the set of nodes of the corresponding cube
face using the *TIE Abaqus command. In the following section we will establish the
two types of homogeneous boundary conditions implemented on our RVEs for:
• Tensile Perturbation
• Shear Perturbation

Fig. 3.2.1 Reference points analogy in homogeneous boundary conditions
3.2.3. Formulation
The HBC for tensile perturbation, as it’s shown in the schematic of Fig. 3.2.2, are
implemented by fixing only the normal directions of three adjacent faces of the cube
and applying a tensile perturbation on one or a combination of the other three free
faces, in one of the three directions X, Y, Z or a combination for a multi-axial
loading.

Z
X- Tensile
PRESCRIBED Perturbation
X TENSILE X
X
Y Z Y
Fig. 3.2.2 Homogeneous Boundary Conditions – Tensile Perturbation

(only the normal directions are fixed at the boundaries)
The loads implemented in our statistical testing of RVEs are uni-axial. The
superscripts represent the node sets described in Table 3.2-1. These displacement
conditions are formulated as follows:
X-direction
General conditions u1X sup − u Load = 0
u1X inf = 0 Y-direction Where the tensile
u 2Y inf = 0 u 2Y sup − u Load = 0 load u Load = const.
u 3Z inf = 0 Z-direction
u 3Z sup − u Load = 0
Table 3.2-2 Homogeneous tensile perturbation boundary conditions
The HBC for shear perturbation, as it’s shown in Fig. 3.2.3, are implemented by
fixing the respective in-plane directions of three adjacent faces of the cube and
applying a shear perturbation on one of the other three free faces, in one of the
three in-plane directions X, Y or Z.

U Laod
Y
XY- Shear
PRESCRIBED Perturbation
Z SHEAR Z
X
X Z X
Fig. 3.2.3 Homogeneous Boundary Conditions – Shear Perturbation

(only the in-plane directions are fixed at the boundaries)
The superscripts represent the node sets described in Table 3.2-1. These shear
displacement conditions are formulated as follows:
XY-direction
General conditions u1Y sup − u Load = 0
u1Y inf = 0 YZ-direction Where the shear
u 2Z inf = 0 u 2Z sup − u Load = 0 load u Load = const.
u 3X inf = 0 ZX-direction
u 3X sup − u Load = 0
Table: 3.2-3 Homogeneous shear perturbation boundary conditions
3.3. Implemented 3D Periodic Boundary Conditions for RVE
The periodic boundary conditions on the RVE surfaces described in Cartesian co-
ordinates are given in an early study by Suquet [46]. The concept of the 3D periodic

boundary conditions (PBC) is assumed in our microscopic approach in modeling

and simulating the composite material (inclusion/matrix). In order to homogenize
data from a 3D microstructure to a 3D meso or macrostructure with the periodicity
assumption, proper 3D periodic boundary conditions (PBC) must be used. The
assumptions needed for using PBC engulf two major conditions, first the geometric
periodicity of the microstructure, second a very small and limited number of
inclusions compared to the targeted macrostructure.
In this work, the implementation for the 3D periodicity on micro-structures,

several properties and advantages are obtained that will be discussed thoroughly in
the coming sections.
3.3.1. Theory
Consider a periodic structure consisting of a periodic array of repeated unit cells

under a macroscopic strain. The displacement field for the periodic structure can be
expressed as:
ui ( x1 , x2 , x3 ) = ε ij0 x j + ui* ( x1 , x2 , x3 ) . 3.3-1
In the above, ε ij0 is the macroscopic strain tensor of the periodic structure and the
first term on the right side of the equation ( u 0 = ε ij0 x j ) represents a linear
displacement field. The second term on the right side of the equation ui* ( x1 , x2 , x3 ) is
the periodic function. It represents a modification to the linear displacement field

due to the heterogeneous structure of the composites. Since the periodic array of
the repeated unit cells represents a continuous physical body, two continuities
must be satisfied at the boundaries of the neighboring unit cells. One is that the
displacements must be continuous, i.e., the adjacent unit cells cannot be separated
or penetrate each other at the boundaries after the deformation. The second
condition implies that the traction distributions at the opposite parallel boundaries

of a unit cell must be the same. In this manner, the individual unit cell can be
assembled as a physically continuous body. The assumption of the displacement
field in the form of eqn. 3.3-1 can not be directly applied to the boundaries since
the periodic part, ui* ( x1 , x2 , x3 ) is generally unknown. For any unit cell, its boundary
surfaces must always appear in parallel pairs, the displacements on a pair of

parallel opposite boundary surfaces can be written as
uik + = ε ij0 x kj + + ui* , 3.3-2
uik − = ε ij0 x kj − + ui* . 3.3-3
Where indices ‘‘ k + ’’ and ‘‘ k − ’’ identify the k th pair of two opposite parallel boundary
surfaces of a repeated unit cell. Note that ui* ( x1 , x2 , x3 ) is the same at the two
parallel boundaries (periodicity), therefore, the difference between the above two
equations is
uik + − uik − = ε ij0 ( x kj + − x kj − ) = ε ij0 ∆x kj . 3.3-4
Since ∆x kj are constants for each pair of the parallel boundary surfaces, with a
specified ε ij0 , the right side becomes constant and such equations can easily be
applied in the finite element analysis as nodal displacement constraint equations.
A schematic graphical representation of a 2D unit cell under macro strain with

periodic boundary conditions is displayed in Fig. 3.3.1.

Meso-scale periodic array

Periodicity with
Macrostrain
2D Representation
− u2k − − ε 22
0
∆x2k
PBC
+ u1k + + ε11
0
∆x1k
Macrostrain
ε ij0 u1k −
− u2k +
Fig. 3.3.1 Schematic representing a 2D unit cell under macro strain with
periodic boundary conditions
Eqn. 3.3-4 is a special type of displacement boundary condition. Instead of giving

known values of boundary displacements, it specifies the displacement-differences
between two opposite boundaries. Obviously, the application of it will guarantee the
continuity of the displacement field. However, in general, such displacement-
difference boundary conditions, eqn. 3.3-4, may not be complete or may not
guarantee the traction continuity conditions. The traction continuity conditions can
be written as the following:
t + − t − = 0 , where t = σ ⋅ n , 3.3-5

where t − and t + are the tractions at the corresponding parallel boundary surfaces
respectively. Fig. 3.3.2 displays a graphical representation of the traction continuity
condition of a unit cell.
+
tyk
+
tyxk
+
txyk
BOUNDARY +
INFINITESIMAL
-
-txk TRACTIONS txk
STRESSES (2D Schematic)

-
-txyk
-
-tyxk -
-tyk
Fig. 3.3.2 Traction continuity condition on the boundary of a unit cell
For the general periodic boundary value problems, eqn. 3.3-4 and eqn. 3.3-5
constitute a complete set of boundary conditions apart from rigid body motion. In
the following illustrative examples in the verification section, however, if a unit cell
is analyzed by using a displacement-based finite element method as in our case, the
application of only eqn. 3.3-4 can guarantee the uniqueness of the solution and
thus eqn. 3.3-5 is automatically satisfied. In other words, the latter boundary
condition is not necessary to be explicitly applied in the analysis.
3.3.2. Development and Construction
The idea of properly implementing 3D periodicity is to attain the desired periodic

mechanical response (strains and stresses) on the boundaries of the simulated
structure. Our developed method delivers several features in dealing with 3D
periodic analysis. These aspects can be summarized as follows:

Requirements
• No gap or overlap between the neighboring RVEs after deformation of a
periodic array representing the composite material, i.e. boundary
displacement continuity is preserved.
• Traction continuity is preserved between periodic surfaces.
• Sustaining a uni-axial stress state in case of unidirectional perturbations.
Advantages
• The whole simulation process of the micro-structure is managed through
a single control-node referred to as the ‘dummy-node’.
• Independent of the geometry of the micro-structure.
• All types of perturbations are applicable (uni-axial, Multi-axial)
• Periodic mesh on the boundaries is not a necessity, which allows easier
and more flexible geometry built-up of the micro-structures.
In order to fulfill all the requirements, a ‘dummy’ node is introduced. As the name
shows, it has nothing to do with the micro-structure; it is not linked to any element
within the model but simply to provide it with the necessary degrees of freedom
through which the RVE mechanical response is controlled.
D C
A B
Y
X
Z
D1 C1
A1 B1
Fig. 3.3.3 Representative Volume Element planar notation
The first step is to choose and group the regions on the RVE boundaries that have
to be constrained. The planar notation and numbering of the cubic representative

volume element is shown in Fig. 3.3.3. Nodes on the boundary faces of the RVE are
divided into the following groups:
• Group I: Inner face nodes are the nodes that belong to one face excluding
the nodes on the common edges and corners.
• Group II: Inner edge nodes are the nodes that belong to an edge excluding
the end nodes which resembles the corners.
• Group III: Corner or ‘Master’ nodes are the eight corner nodes of the cubic
RVE.
These three groups contain separate sets of nodes using the following notation as
described in Table 3.3-1,
• Group I: • Group IIa/b/c: • Group III:
o FaceBottom o EdgeCC1 o A
o FaceTop o EdgeBB1 o B
o FaceFront o EdgeAA1 o C
o FaceRear o EdgeDD1 o D
o FaceLeft --- o A1
o FaceRight o EdgeCD o B1
o EdgeAB o C1
o EdgeA1B1 o D1
o EdgeC1D1
---
o EdgeAD
o EdgeBC
o EdgeB1C1
o EdgeA1D1
Table 3.3-1 Notation of the node sets used in the PBC analysis

3.3.3. Formulation
Setting up the system of equations between the relative pairs is done through a
linear multi-point constraint. It requires that a linear combination of nodal
variables is equal to zero; that is,
A1uiP + A2 u Qj + ... + AN u kR = 0 , 3.3-6
where uiP is a nodal variable at node P , degree of freedom i ; and the AN are the
coefficients that define the relative motion of the nodes. After this setup, the
perturbation is introduced to the system of equation through a dummy node which
only acts as a carrier for the load and is not attached to any element in the model.
The general form of the complete set of the system of equations used in our PBC
formulation is represented in eqn. 3.3-7, where k + and k − are superscripts
representing the relative opposite periodic pairs or node sets noted in Table 3.3-1,
and u idummy is the perturbation carried on the ‘dummy’ or control node, so eqn.
3.3-6 which is an interpretation of eqn. 3.3-4 becomes,
uik + − uik − + uidummy = 0 . 3.3-7
For example, to apply a tensile displacement load in the y-direction, see Fig. 3.3.5,
while preserving periodicity, we translate this displacement through a linear
constraint between the dummy node, FaceBottom and FaceTop node sets in the y-
direction and fully equate the other two degrees of freedom, eqn. 3.3-7 becomes,
u1FaceBottom − u1FaceTop = 0
u2FaceBottom − u2FaceTop − u2dummy = 0 3.3-8
u3FaceBottom − u3FaceTop = 0

This form of equation is applied to all other pairs in relevance to each other and the
applied load as it is shown further ahead in this section. By applying the ‘dummy’
node approach, the model attains no fixation since no restriction of the rigid body
movement is described in the above set of equations, and also enables us to control
the mechanical response of the micro-structure through a single node denoted as
the ‘dummy node’.
Another challenge is faced in order to have or maintain a uni-axial stress state in

the model. For the isotropic case, it is non-relevant whether to have a General
Stress State or a Uni-axial Stress State, since we can calculate the exact solution of
the effective material properties of the two independent parameters as a function of
the volume averaged stress and strain tensors as described in Section 2.9.1. While
for the Main Stream Averaging (MSA) Homogenization case, our model must
maintain the uni-axial stress state since the formulation of the material parameters
is a function of the main stresses and strains in the direction of the perturbation
(see Section 2.10.).
The detailed sets of equations satisfying this condition and used in the periodic
boundary condition code1) are the following,
Faces of the RVE
Group I:
u1FaceBottom − u1FaceTop = 0 u1FaceFront − u1Face Re ar − u1dummy = 0 u1FaceLestt − u1FaceRight = 0
u2FaceBottom − u2FaceTop − u2dummy = 0 u 2FaceFront − u 2Face Re ar = 0 u 2FaceLestt − u 2FaceRight = 0
u3FaceBottom − u3FaceTop = 0 u3FaceFront − u3Face Re ar = 0 u 3FaceLeft − u 3FaceRight − u 3dummy = 0
1) Boundary Conditions Code: is written in a python script as part of the automated process
done through this work to calculate the effective material properties of the composite material
based on numerical simulations done on its microstructure (RVE).

Edges of the RVE
Group IIa: Group IIb: Group IIc:
u1EdgeCC1 − u1EdgeBB1 = 0 u1EdgeCD − u1EdgeAB = 0 − u1EdgeAD + u1EdgeBC − u1dummy = 0
u2EdgeCC1 − u2EdgeBB1 = 0 u1EdgeCD − u2EdgeAB = 0 − u2EdgeAD + u2EdgeBC = 0
u3EdgeCC1 − u3EdgeBB1 + u3dummy = 0 u3EdgeCD − u3EdgeAB + u3dummy = 0 u3EdgeAD − u3EdgeBC = 0
u1EdgeBB1 − u1EdgeAA1 − u1dummy = 0 − u1EdgeAB + u1EdgeA1B1 = 0 − u1EdgeBC + u1EdgeB1C1 = 0
u2EdgeBB1 − u2EdgeAA1 = 0 − u2EdgeAB + u2EdgeA1B1 − u2dummy = 0 − u2EdgeBC + u2EdgeB1C1 − u2dummy = 0
u3EdgeBB1 − u3EdgeAA1 = 0 − u3EdgeAB + u3EdgeA1B1 = 0 u3EdgeBC − u3EdgeB1C1 = 0
u1EdgeAA1 − u1EdgeDD1 = 0 u1EdgeA1B1 − u1EdgeC1D1 = 0 u1EdgeB1C1 − u1EdgeA1D1 − u1dummy = 0
u2EdgeAA1 − u2EdgeDD1 = 0 u2EdgeA1B1 − u2EdgeC1D1 = 0 u2EdgeB1C1 − u2EdgeA1D1 = 0
u3EdgeAA1 − u3EdgeDD1 − u3dummy = 0 u3EdgeA1B1 − u3EdgeC1D1 − u3dummy = 0 u3EdgeB1C1 − u3EdgeA1D1 = 0
Corners of the RVE (Master Nodes)
Group III:
u1B − u1C = 0 u1C − u1C1 = 0 u1C1 − u1B1 = 0
u 2B − u 2C = 0 u 2C − u 2C1 + u 2dummy = 0 u 2C1 − u 2B1 = 0
u3B − u3C − u3dummy = 0 u3C − u3C1 = 0 u3C1 − u3B1 + u3dummy = 0
u1A − u1D = 0 u1D − u1D1 = 0 u1D1 − u1A1 = 0 − u1A1 + u1B1 − u1dummy = 0

− u 2A + u 2D = 0 u 2D − u 2D1 + u 2dummy = 0 u 2D1 − u 2A1 = 0 − u2A1 + u2B1 = 0
u3A − u3D − u3dummy = 0 u3D − u3D1 = 0 u3D1 − u3A1 + u3dummy = 0 u3A1 − u3B1 = 0

A simple single centered particle RVE is shown in Fig. 3.3.4. A single dummy node
is used to carry the perturbation necessary to execute the intended simulation. This
process is done through establishing equations between the relative periodic sets of
nodes and inserting the perturbation of the dummy node into these equations. See
Fig. 3.3.5.
Fig. 3.3.4 Single centered-particle RVE
What is actually done, is that in order to equate a certain node set to its
counterpart, the slave and master node-based surfaces must coincide and in a
peer-to-peer nodal sequence, this means same number and position of nodes must
be preserved.
To achieve this task while having a non conform mesh on the periodic regions, a
copy of the selected surface is translated to the opposite surface and an equation
(Abaqus command *Equation) is set between the surface and its own copy, since a
copy guarantees the above mentioned criteria to equate the corresponding sets.
Afterwards, the copy is tied to the opposite surface (Abaqus command *Tie). The
choice of these node sets that are mentioned above is very crucial since the opposite

Fig. 3.3.5 Schematic representation of the dummy element method
faces of the cube have common edges and corners which make a conflict by losing
the degree of freedom if used more than once. This scheme is graphically presented
Fig. 3.3.6 Setting periodic constraint for the top and bottom node-based surfaces

in details in Fig. 3.3.6 for only one pair of node sets “FaceBottom and FaceTop”.
Similarly, all other corresponding pairs of node sets are equated.
Tying the two node-based surfaces exhibits the following functionalities [47] as it
ties two surfaces together for the duration of a simulation and constrains each of
the nodes on the slave surface to have the same motion and the same value of any
simulation response used on the master surface to which it is closest, it eliminates
the degrees of freedom of the slave surface nodes that are constrained, where
possible.
3.3.4. Examination and Verification
Three types of examinations are done on simple and structured Representative

Volume Elements to verify the above mentioned 3D periodic boundary conditions in
different aspects. Checks of the PBC approach have been done with respect to:
o The periodicity conditions.
o The numerical homogenization approach.
In the verification process, the periodic boundary conditions are applied on a cubic
representative volume element of a unit volume. The RVE has the following
specifications as described in Table 3.3-2,
<< 1 >> Matrix << 2 >> Sphere Fillers

Isotropic Elastic behavior, (min. 191 Inclusions)
(Young modulus, Poisson's ratio) Isotropic Elastic behavior,
(2800 MPa, 0.35) (Young modulus, Poisson's ratio)
(72000 MPa, 0.20)
o inclusion_shape = ellipsoid o size_rve_x = 1

o aspect_ratio = 1 o size_rve_y = 1
o phase_definition = by_size o size_rve_z = 1
o size_distribution = random o allow_interpenetration = no
o min_inclusion_size = 0.1 o minimum_relative_distance = 0

o max_inclusion_size = 0.4 o (Embedded)

o clustering = no minimum_relative_vol =1
o Incl. volume_fraction = 25% o (Inclusions allocation)
o Periodic boundary conditions max_number_of_tests = 400
o Number of elements: 111268 o tensile perturbation in 3rd direction (Z)
Table 3.3-2 Representative Volume Element Specifications
As shown in Fig. 3.3.7, the PBC satisfy both conditions of continuity on the
boundary of the micro-structure. FaceRight and FaceLeft are two opposite faces or
parallel pairs where stress and strain continuity should be satisfied. The color
gradient stands for the von Mises stresses while the peaks and valleys represent the
deformation on the parallel faces.
Fig. 3.3.7 Periodic B.C. – Graphical representation of the traction and

displacement continuity on a parallel pair of faces of the RVE

As it follows from the formulation of the PBC, the simulations have predefined
displacement constraints satisfying the displacement continuity condition that
yields the traction continuity condition as shown in Fig. 3.3.7 in the form of von-
Mises stresses calculated at the centroids of the finite elements.
Stress and strain continuity is also quantified by the calculation of the extrapolated
maximum principle stresses and strains on the parallel opposite mapped node-
pairs that belong to the FaceLeft and FaceRight respectively. The values of the
stresses and strains are extrapolated from the respective integration points using
the shape functions of the element or elements sharing the nodes.
The following figures show a statistical distribution of the relative difference of the
nodal extrapolated stresses and strains on the opposite parallel mapped node-pairs
of the FaceLeft and FaceRight respective node sets.
Mises Stresses Continuity - Relative Difference Statistical

Distribution
800
Diff. < 1% Difference < 1%
728 nodes Average Difference
700
1.642 % Difference < 3%
600 555 nodes
Number of Nodes [-]
Difference < 7%
500 Difference > 7%
400
300
200 Diff. < 5

130 nodes
Diff. < 7% Diff. > 7%
100 50 nodes 39 nodes
0
1
Fig. 3.3.8 Extrapolated Von-Mises Stresses - Relative difference between

opposite parallel node pairs of FaceLeft and FaceRight of the RVE

Stresses Continuity - Relative Difference Statistical Distribution
1100
990 995 nodes Average Difference
880
Difference < 5%
Number of Nodes [-]
770
Difference < 7%
660 Difference > 7%
550
Diff. < 3%
415 nodes
440
330
220
Diff. < 5%
110 65 nodes Diff. < 7% Diff. > 7%
20 nodes 7 nodes
0
1
Fig. 3.3.9 Extrapolated max. Principle Stresses - Relative difference between

opposite parallel node pairs on FaceLeft and FaceRight of the RVE
Strains Continuity - Relative Difference Statistical Distribution
900
Average Difference
800 824 nodes
700 Difference < 5%
Number of Nodes [-]
Difference < 7%
600 Diff. < 3%
502 nodes Difference > 7%
500
400
300
200 Diff. < 5%

114 nodes
Diff. < 7%
100 39 nodes
Diff. > 7%
23 nodes
0
1
Fig. 3.3.10 Extrapolated max. Principle Strains - Relative difference between

opposite parallel node pairs on FaceLeft and FaceRight of the RVE

The relative difference is calculated by subtracting the peer-to-peer fields of the

respective opposite parallel entities and dividing them by the minimum of both. The
percentage relative difference is given by
Χ i+ − Χ i−
* 100 , 3.3-9
Min( Χ i+ , Χ i− )
where Χ i+ and Χ i− represents the respective field output (example, von Mises
stresses, max. principle strains,…,etc) of the corresponding parallel mapped entities,

in our case the nodes of the LeftFace and RightFace sets.
Fig. 3.3.8 shows the extrapolated von Mises stresses on the opposite nodes with
peer-to-peer comparison. 85.4% of the node-pairs have an difference less than 3%
yielding an overall average relative difference of 1.642%. Fig. 3.3.9 is the same
study but over the extrapolated maximum principle stresses, where 93.9% of the
node-pairs shows a consistency with a difference less than 1% yielding an overall
average relative difference of 1.025%. Similarly, Fig. 3.3.10 relates to the
extrapolated maximum principle strains, where 88.3% of the node-pairs showing an
difference less than 1% yielding an overall average relative difference of 1.375%.
Nevertheless, one should keep in mind that the numerical error due to the
extrapolation from the integration points to the nodes is a major contributor to the
above results. These results show the continuity conditions of stresses and strains
on the boundaries are acceptably fulfilled by the implementation of our 3D periodic
boundary conditions with negligible numerical errors.
Another sample test is made to check whether the PBC code provides the uni-axial
stress state in case of uniaxial perturbation. In Fig. 3.3.11, the deformed and the
undeformed micro-structure is presented, a tensile perturbation is applied, and as
we can see the deformation occurs periodically in the direction of the perturbation.

 Uni-axial Stress State

 No fixations
Undeformed
RVE Deformed RVE
Fig. 3.3.11 Periodic B.C. – Tensile perturbation – Uniaxial Stress State
This phenomenon is quantified by measuring the summation of the volume

averaged stresses of all the elements in the x, y and z directions, and keeping in
mind that the representative volume elements have unit volume. The RVE used has
the following specifications:

(72000 MPa, 0.20)

o size_distribution = fixed o allow_interpenetration = no
o clustering = no o (Embedded)
o Incl. volume_fraction = 17% minimum_relative_vol =1
o Periodic boundary conditions o (Inclusions allocation)
o Homogeneous boundary conditions max_number_of_tests = 10000
o Number of elements = 181253 o tensile perturbation in 3rd direction (Z)
Table: 3.3-3 Representative Volume Element Specifications
In Table: 3.3-4, HBC and PBC are compared to each other on the same RVE.
Theoretically homogeneous boundary conditions yield no stresses other than in the

direction of the perturbation; therefore they result in a uni-axial stress state under
uni-axial loading. The results show that all the principal stresses of the
microstructure are accumulated in the z-direction or the direction of the
perturbation while using the periodic boundary conditions in comparison to the
homogeneous boundary conditions. This property is very much useful when
applying the Main Stream Averaging homogenization (MSA) to our microstructures.
Fig. 3.3.12 is a graphical representation in two dimensions showing an example of
uniaxial stress state. For more details of the constraints applied in the PBC please
go back to the PBC code formulation in Section 3.3.3.
Periodicity with Meso-scale

General Stress Periodic Array
State
Periodicity with
Uniaxial Stress State
Compression Perturbation
Periodicity with
Uniaxial Stress State
Tensile Perturbation
Fig. 3.3.12 Periodicity with uni-axial stress state - Graphical representation

Boundary
Conditions
Σσ xx Σσ yy Σσ zz
Homogeneous 0.00 MPa. 0.00 MPa. 250.11 MPa.
Periodic 2.20 MPa. 2.18 MPa. 249.50 MPa.
Table: 3.3-4 Uniaxial Stress State – Periodic and Homogeneous

Boundary Condition - Summation of stresses in the three
principle directions x, y and z
3.3.4.1. Different Windowing Approach
In this example, it is intended to verify the periodicity condition of a microstructure

distributed in a meso-scale periodic array as shown in (Fig. 3.3.13),
Fig. 3.3.13 Windowing approach, meso-scale periodic array
Consider the above meso-scale periodic array of sphere particles, by taking two
different windows we define two single celled micro-structures, the first is called
cornered single-particle RVE and the other is centered single-particle RVE. The two
micro-structures are generated and computed with the FE software package
‘Abaqus’.

They both have structured geometry and mesh as shown by the cross sections in
(Fig. 3.3.14). The analysis is geometrically linear with a tensile strain load in the
second direction or y-direction, having a value of 0.6% of the cube edge. A three
dimensional solid continuum element is used; it is an 8-node linear brick, reduced
integration with hourglass control. The two microstructures represent the same
composite, i.e. the same volume fraction and material properties of their individual
material components.
Both representative volume elements show traction and displacement continuity on

the boundaries, the periodic boundary conditions are successful in showing the
influence of the inclusions with respect to each other within the meso-scale periodic
array.
INCLUSION
Vf = 44.4%
E = 75 GPa
ν = 0.17
Max lS22l = 130.4 MPa Max lS22l = 129.1 MPa
Mises lSl = 99.12 MPa

MATRIX
Mises lSl = 99.98 MPa
E = 1.5 GPa
ν = 0.22
Different Windowing
Comparison
Centered particle Cornered particle
Fig. 3.3.14 3D periodicity verification - different windowing approach
In Fig. 3.3.14 and Table: 3.3-5, the maximum local stresses are compared as they
are found in the area of interaction between the repeated inclusions whether in the
centered or cornered RVE, they show a very minor numerical difference due to
different structure of the microstructures and subsequently a minor difference of
the mesh on the boundaries. The 3D periodic boundary condition in debate has put
forward the intended targets to move ahead in applying it to more geometrically

complicated types of microstructures as they will be described in CHAPTER IV and

CHAPTER V.
CORNERED CENTERED
Maximum Stresses Single Particle RVE Single Particle RVE
Difference
(MPa Units) (MPa Units) (%)
*Maximum Stress S 22 = 129.1 130.4 1.01%
Mises
*Max. von Mises Stress S 22 = 99.12 99.98 0.87%
Table: 3.3-5 Max. Stresses Comparison - different windowing approach
In this sample test we also intend to check and compare the results after applying
numerical homogenization for an isotropic case over the two RVEs in Fig. 3.3.14.
The effective material properties ( E eff ;ν eff ; K eff ; µ eff ) are calculated using the
formulation of the small elastic deformation theory for isotropic material described
in Section 2.9.1.
CORNERED CENTERED
Effective Material Properties Single Particle RVE Single Particle RVE
Difference
(MPa Units) (MPa Units) (%)

*Effective Shear Modulus µ eff = 2232.894 2253.333 0.9071%
*Effective Bulk Modulus K eff = 2294.737 2300.851 0.2657%
*Effective Elastic Modulus E eff = 5058.090 5096.312 0.7500%
*Effective Poisson Ration ν eff = 0.132631 0.130839 1.3700%
Table: 3.3-6 PBC Numerical Stability Comparison
The comparison in Table: 3.3-6 shows the difference in the final effective material
properties of the composite, given that with the application of periodic boundary
conditions to these RVEs should theoretically provide the same results. But as we
mentioned that due to different geometries the meshing have a minor difference

that cannot be avoided especially on the boundaries, this explains the small relative
difference in the homogenized material properties. Nevertheless, it suggests the PBC
method is correctly implemented.
3.3.4.2. Numerical Accuracy
In this sample test we intend to check the numerical accuracy of the whole process
of applying the periodic boundary conditions and homogenization. In order to
achieve this we assumed both phases (Matrix, filler) to have the same material
properties, i.e. we expect to have the MP of the resulting homogenized composite to
be exactly the same as the inputs of its constituents except for a minor error that
enables us to check the numerical accuracy of the method.
Table: 3.3-7 shows a comparison between the resulting effective Elastic modulus of
the structured micro-structures, the centered and the cornered single-particle
RVEs.
MP
CORNERED CENTERED Difference
Single Particle RVE Single Particle RVE RVE1 & RVE2
O/P (MPa) I/P (MPa) Difference O/P (MPa) I/P (MPa) Difference (MPa Units)
E eff 75066.4 75000.0 0.0885% 75067.6 75000.0 0.0902% 0.0017%
Table: 3.3-7 PBC Numerical Accuracy Comparison
Similarly, the analysis applied is linear with tensile perturbation of 0.6% strain load
with periodic boundary conditions and both micro structures representing same
material. The input material properties of the matrix and the filler are the same; in
this case both have same elastic modulus of 75000 MPa. The difference between the
output (O/P) effective E-modulus of the homogenized material and the input (I/P)
E-modulus is very small, indicating that the homogenization process is numerically
highly accurate. The difference between the cornered and the centered RVEs shows

an insignificant effect of the different windowing approach used proving the

periodicity is well implemented.
3.4. FEM Modeling – Automated Process Anatomy
The flow chart in Fig. 3.4.1 shows in details the path through which the FE-model
passes through. The major steps like Boundary Conditions and the Implemented
Homogenization Methods modules are discussed comprehensively in CHAPTER IIΙ
and CHAPTER IΙ Sections (2.9.1 and 2.10). The other steps and levels are discussed
in the statistical tests and results done throughout CHAPTER IV and CHAPTER (V)
This process is used for the statistical studies done in the next coming two chapters
on composite materials with different types of microstructures.
Fig. 3.4.1 Flow chart of FE material modeling

The effective material properties are computed through the numerical

homogenisation implemented in the above flow chart (Fig. 3.4.1), and then they are
compared to Mori-Tanaka and Lielens analytical models. Some of the studies
include verifications and tests for the influences of different important parameter
that are predominant and essential for building up the best representative material
model or microstructure (RVE). It is employed throughout CHAPTER IV and (V).

CHAPTER IV
4. RVEs with spherical inclusions
This chapter includes the modeling of sphere shaped particle reinforced

composite materials and a comprehensive statistical testing in comparison
with semi-analytical models (Mori-Tanaka’s and Lielens’ models).
4.1. Types of Microstructures (RVE)
Using the finite element analysis of a periodic/non-periodic cubic RVE of volume L3

with randomly distributed spherical particles, we calculate the homogenized effective
elastic constants of the composite. This process and the developed tools will be
presented in the coming sections.
The representative volume element used is taken as a cube with a volume,

3
V RVE = Ledge = 1 u.v. (unit volume) and an edge length, Ledge = 1 u.l. (unit length). This
standardization is required because of the wish to implement an automated process
starting from the generation of the RVE up to the calculation of the effective
material properties.
The RVE is generated by the DigiMat [72], a software package that allows the
construction of the geometry before it is exported to Abaqus software for meshing
the microstructure.
Microstructure Generator
TYPE (3) TYPE (4)

TYPE (1) TYPE (2)
Trimmed Embedded
Inclusions Inclusions
Periodic distribution Non-periodic distribution

Random distribution Random distribution
of identical particles of identical particles
of identical particles of non-identical
particles
CHAPTER IV - RVEs with spherical inclusions - 81 -

Fig. 4.1.1 displays the different types of sphere-filled RVEs that are going to be used
in several studies against a series of variable-parameters and boundary conditions
influences. These types are categorized into the following groups:
• Fully Embedded spheres (no trimming of inclusions on RVE boundaries)

o Same inclusions size (random distribution in space) - (type-2)
o Different inclusions size in a given range (random distribution in space) -
(type-4)
• Edge Trimmed spheres (allow trimming of inclusions on RVE boundaries)

o Periodic Geometry on the boundaries - (type-3)
• Same inclusions size (random distribution in space)
o Non-periodic Geometry on the boundaries - (type-1)
• Same inclusions size (random distribution in space)*
The meshing of the RVEs is done through Abaqus meshing tools. The boundary
conditions and the numerical homogenization are written in python programing
language [73] as scripts part of the the overall process described in Section 3.4.
4.2. RVE with Embedded Spherical Inclusions
Using this type of RVE with different criteria and boundary conditions, the following
main points of the statistical studies, verifications and comparisons are presented:
• Microstructure mesh sensitivity
• Influence of the number of fillers on the homogenized material properties
• FE-modeling and homogenization with different volume fraction of inclusions
Periodic and homogeneous boundary conditions are compared and studied on the
different types of RVEs.

4.2.1. FE-model Mesh Sensitivity
The RVEs that are used in the analysis are generated with random distribution of
inclusions, thus having different geometries each time the same microstructure is
created. This would make it impossible to generate identical meshes. Identical
meshes for different RVEs are needed in order to properly compare results obtained
from simulations. Every RVE generated is made up of randomly distributed
inclusions; this means if we generate the same RVE twice we would get a different
distribution of inclusions, thus having different meshes. The only variable we
control that provides the mesh size is the seeding size. Seedsize is the size of the
segments that divide a geometrical entity that yield either a finer or a coarser mesh.
For example, a Seedsize of 0.05 means that the geometric entity is divided into an
equal number of segments with the size of 5% of the overall entity size. This means,
as Seedsize decreases the resulting mesh is finer and vice versa.
So the criterion we used for having similar rather than identical meshes for different
RVEs, is the Seedsize. In order to measure the influence of Seedsize on the effective
material properties a default minimum Seedsize value is chosen to be 0.05. A
relative variation or difference is calculated with respect to this value as follows
X s − X 0.05
* 100 , 4.2-1
Min( X s , X 0.05 )
where ‘ X ’ represents the homogenized or effective material property at a given

Seedsize, in this case, it is the Young’s modulus and Poisson ratio. The superscript
‘ s ’ is the value of the Seedsize.

0.50% Rel. variation Poisson's Ratio 92500

0.45% Rel. variation E-Modulus
Elements Number 85000
0.40% Poly. (Elements Number) 77500
Elements Num. [-]

Rel. Variation [%]
0.35% 70000
0.30% Periodic BC 62500
50 same size
0.25% Embedded
55000
spherical 47500
0.20% inclusions
40000
0.15%
32500
0.10% 25000
0.05% 17500
0.00% 10000
0.04 0.06 0.08 0.1 0.12 0.14 0.16
"Mesh Seedsize" [-]
Fig. 4.2.1 Effect of mesh refinement (seedSize) on: a. the effective elastic
modulus and Poisson ratio of the composite. b. number of finite elements
Seedsize is inversely proportional to the number of elements in the model; this

means lower seed size results of a finer mesh. In Fig. 4.2.1 the relative variation of
the homogenized E-modulus and Poisson ratio is plotted against the Seedsize used
on an RVE consisting of 50 embedded randomly distributed identical spheres with
periodic boundary conditions. The analysis is linear elastic and the composite is
assumed isotropic. Linear perturbation on the RVE is applied in the X, Y, and Z
directions and the resulting material parameters from the homogenization of the
three simulations are averaged. This procedure is followed throughout the
homogenization process in the case of isotropy for all types of RVEs. It is used in
order to dilute the non-structural geometry of the microstructures, for details and
formulations see Section 2.9.1.
It is noticeable that at a Seedsize of 0.08 the relative variation of the E-modulus is

0.02% and the variation slope is minimal and constant below this value, while for
Seedsize greater than 0.08, the variation slope accelerates, thus making the

influence of the mesh more critical. Upon this study it is concluded that an
optimum Seedsize should be less than 0.08 and a value of 0.05 is chosen as a
default value to be used for all our FE-models unless otherwise mentioned.
Mesh Sensitivity (element size)
1.E-05
Average Element size (80%)
Average Element Volume
1.E-05
8.E-06
(unit volume)
6.E-06
Negligible Effect
4.E-06
2.E-06
0.E+00 35
0 10 20 30 40 50 60
Number of Particles [-]
Fig. 4.2.2 Mesh sensitivity criterion for different geometries with respect to
the number of inclusions, taken as the average volume of the largest
80% of all the elements of the microstructure (Same Vf and seedSize)
After the choice of 0.05 mesh seed side, another test is done to check the meshing
sensitivity of the FE-models. We tried to find a criterion to compare the NON-
IDENTICAL meshes we obtain for the same RVE being generated multiple times,
since the randomly distributed inclusions create different geometries i.e. different
meshes. This criterion is based on distinguishing the refinement of the meshes of
the analyzed FE-models. It states that we chose the largest 80% (by volume) of the
finite elements of each RVE and we calculate their average volume. This means that
as the mesh is finer this average volume should decrease and vice versa. Fig. 4.2.2

shows a study done on a group of 15 RVEs of the same material and inclusion
volume fraction = 15% and a fixed Seedsize = 0.05 with randomly distributed
spherical inclusions. They are statistically distributed as 3 RVEs on each number of
particles interval from 10 to 50 particles per microstructure. The data show that
above 35 particles the effect of mesh refinement becomes asymptotically smaller
and will be neglected in the sequel. Consequently, with a fixed Seedsize and a high
number of inclusions (>35) the microstructures become less mesh sensitive even
with their dissimilar geometries resulting from the random distribution of
inclusions.
4.2.2. Influence of Number of Inclusions
The RVEs used in this study are generated with random distribution of totally
embedded same-size inclusions of the same material and having the same volume
fraction but different numbers of spheres. The plots presented in this section are
described in a way that for each data point plotted on the resulting graphs
corresponds to 9 simulations (or 9 FE-models), this means at each point 3
statistically different RVEs are generated having same input data except for the
random distribution of their inclusions. Each RVE is simulated with 3 tensile
perturbations in X, Y, and Z directions. Given that the microstructure represents an
isotropic material, an average of the resulting effective MP is taken to the plot.
Repeating this homogenization process on the other remaining two RVEs will make
3 average data points, afterwards we average these points to get the final
homogenized data point called “FE-Average”. Statistically speaking, each data point
represents therefore an averaging of 9 models. The particles volume fraction used is
15% and the input material properties for the two phases are the following,
Matrix: E m = 2800 MPa and ν m = 0.35
Inclusion (Quartz): E I = 72000 MPa and ν I = 0.2

4.2.2.1. Using Periodic Boundary Conditions
In Fig. 4.2.3 the Mori-Tanaka and Lielens material models are compared with the
FE-model having periodic boundary conditions, for details see Section 3.3.
4150 1620
FE Average Mori-Tanaka FE Average Mori-Tanaka
Lielens Average 1
1590 Lielens Average 1
4075 Average 2 Average 3
Average 2 Average 3 1560
Shear Modulus [MPa]

FE Average (trend line) FE Average (trend line)
E-Modulus [MPa]
4000 1530
Em = 2800 MPa Same size
Periodic Boundary Conditions Em = 2800 MPa Same size νm = 0,35 Embedded spheres
ν m = 0,35 Embedded spheres 1500 Ep = 72000 MPa Seedsize = 0.05
Seedsize = 0.05
3925 Ep = 72000 MPa
Vf = 15% νp = 0,2 Vf = 15%
ν p = 0,2
1470
3850 1440
1410
3775
1380
Periodic Boundary Conditions
3700 1350
0 10 20 30 40 50 60 70 0 10 20 30 40 50 60 70
Number of Spherical Inclusions [-] Number of Spherical Inclusions [-]
3930 0,3530
Mori-Tanaka Lielens FE Average Mori-Tanaka
3910 Average 1 Average 2 Lielens Average 1
Average 3 FE Average 0,3480 Average 2 Average 3
3890 FE Average (trend line) FE Average (trend line)
Bulk Modulus [MPa]
Poisson Ratio [-]
0,3430 Same size Em = 2800 MPa

3870 Embedded spheres νm = 0,35
Seedsize = 0.05 Ep = 72000 MPa
Vf = 15%
3850 0,3380 νp = 0,2
νm = 0,35 Embedded spheres
3830 Ep = 72000 MPa Seedsize = 0.05
0,3330
νp = 0,2 Vf = 15%
3810
0,3280
3790
3770 0,3230
0 10 20 30 40 50 60 70 0 20 40 60 80
Fig. 4.2.3 Influence of the number of inclusions on an FE-model.

Statistical results and comparison of the effective MP of isotropic
composite ( E eff ,η eff , K eff , and ν eff ) with respect to Mori-Tanaka and
Lielens material models using periodic boundary conditions.
The isotropic material properties are statistically calculated using a numerical

homogenization for the respective RVEs with different number of spheres with a
range from 10 to 60 particles, for details on the numerical homogenization and the
whole process see Section 2.9.1 and Section 3.4. As it is noticed, the FE-model is
stiffer than both analytical ones.

As the number of particles increases the FE-model becomes more statistically stable
and as it contains more than 35 inclusions the influence of the inclusions number
becomes negligible.
4.2.2.2. Using Homogeneous Boundary Conditions
4300 1620
Lielens Average 1 1590 Lielens Average 1
Shear Modulus [MPa]
FE Average (trend line)
FE Average (trend line)
E- Modulus [MPa]
4100 Homogeneous Boundary Conditions 1530

Em = 2800 MPa Same size Em = 2800 MPa Same size
νm = 0,35
Ep = 72000 MPa
Embedded spheres
Seedsize = 0.05
1500 Ep = 72000 MPa Seedsize = 0.05
4000 νp = 0,2 Vf = 15% νp = 0,2 Vf = 15%
1470
3900 1440
1410
3800
1380
Homogeneous Boundary Conditions
3700 1350
0 10 20 30 40 50 60 70 0 10 20 30 40 50 60 70
1620 0,3530
1590 Lielens Average 1 Lielens Average 1
0,3480 Average 2 Average 3
Poisson Ration [MPa]
Shear Modulus [MPa]
FE Average (trend line) FE Average (trend line)

1530 0,3430 Em = 2800 MPa Same size
1500 Ep = 72000 MPa Seedsize = 0.05
Ep = 72000 MPa Seedsize = 0.05
νp = 0,2 Vf = 15% 0,3380 νp = 0,2 Vf = 15%
1470
1440 0,3330
1410
0,3280
1380
Homogeneous Boundary Conditions Homogeneous Boundary Conditions
1350 0,3230
0 10 20 30 40 50 60 70 0 20 40 60 80

Lielens material models using homogeneous boundary conditions.
FE-model having homogeneous periodic boundary conditions, for details see Section
3.2. The homogenization process is applied to calculate the isotropic effective
material properties of the FE-models. Similar trend of results is obtained in
comparison to the periodic boundary conditions.

So as a conclusion, with higher number of inclusions (>35) the statistical scattering

of results is minimized. Also, no matter what boundary conditions are used, the FE-
models are stiffer than MT and Lielens models and the minimum number of
inclusions to have a reliable and representative volume element is taken through
out this study to be 35 inclusions. Lielens model shows, in both B.C. cases, a better
overall result than the MT model in comparison to the FE-model. Regarding the
Bulk modulus, it shows that the FE-model lies between both but closer to Mori-
Tanaka. It is still not a persuasive result since the bounding range for all three
models is very small nearly 1.4%, this leaves us with a conclusion that the Bulk
modulus graph has no significance in regards to the models comparison. The
Poisson ratio for the two analytical models is nearly the same.
4.2.2.3. Comparison between Homogeneous and

In Fig. 4.2.5 a comparison between the HBC and PBC for a totally embedded
particles RVEs shows stiffer results when using the HBC. This is due to the higher
constraint model when using the homogeneous boundary conditions which shows
that the type of boundary conditions along with the type of RVE, plays a crucial role
in determining the mechanical response of the microstructure. Further studies will
be conducted in the following sections to oversee the compatibility of boundary
conditions and other types of RVEs

4150
PBC (FE-average) HBC (FE-average) 1600 PBC (FE-average) PresBC (FE-average)
4100
Lielens Mori-Tanaka Lielens Mori-Tanaka
4050
Shear Modulus [MPa]

1550
E- Modulus [MPa]

4000 νm = 0,35 Embedded spheres Em = 2800 MPa Same size
Seedsize = 0.05 νm = 0,35 Embedded spheres
Ep = 72000 MPa
3950 νp = 0,2
Vf = 15% 1500 Ep = 72000 MPa Seedsize = 0.05
νp = 0,2 Vf = 15%
3900
1450
3850
3800
1400
3750
3700 1350
0 10 20 30 40 50 60 70 0 10 20 30 40 50 60 70
3930 0,3480
PBC (FE-average) PresBC (FE-average) PBC (FE-average) HBC (FE-average)
3910
Lielens Mori-Tanaka 0,3430 Lielens Mori-Tanaka
Poisson Ration [MPa]

3890
Bulk Modulus [MPa]
3870 0,3380
3850
3830 0,3330
3810
0,3280
3790
3770 0,3230
0 10 20 30 40 50 60 70 0 20 40 60 80

composite ( E eff ,η eff , K eff , and ν eff ) between Homogeneous and Periodic
boundary conditions.
4.2.3. FE-modeling with Different Volume Fraction
The RVEs used in this study are generated with random distribution of totally
embedded different size spherical inclusions ranging in diameter size (0.1<d<0.4) or
between 10% and 40% of the RVE side length. Multi data point graphs are
generated with different volume fractions and compared to the FE-model. All RVEs
contain a minimum of 50 up to 200 particles and a seed size = 0.05. The same
material properties and statistical approach is considered as described in Section
4.2.2 but in this case four different RVEs are generated at every volume fraction
with X, Y, and Z perturbations making up to 12 simulations per data point. Periodic
and homogeneous boundary conditions are applied and results are discussed as
shown in Fig. 4.2.6 and Fig. 4.2.7.

4.2.3.1. Using Periodic Boundary Conditions
FE-model having periodic boundary conditions, for details see Section 3.3. The
isotropic material properties are statistically calculated as discussed in Section
2.9.1 using a numerical homogenization for the respective RVEs with different
volume fractions. At lower volume fractions a very small difference is observed
between the three models, while as the volume fraction increases a larger difference
is seen especially with Mori-Tanaka’s model. Overall, the FE-model shows a slightly
stiffer result than the two analytical models. Lielens’ model shows the closest
results to our FE-model in the main three parameters E eff ,η eff , and ν eff . For example
5700 2300
Average 1 Embedded RVE Average 1 Embedded RVE
0.1 < Incl. Size < 0.4 Average 2 0.1 < Incl. Size < 0.4
Average 2 2100 Periodic B.C.
5200 Periodic B.C. Average 3
Average 3 Minimum of
Shear Modulus [MPa]
Minimum of
Average 4
E- Modulus [MPa]
50 upto 200 Inclusions

Average 4 50 upto 200 Inclusions
1900
Seedsize = 0.05 FE Average Seedsize = 0.05
4700 FE Average
Lielens
Lielens
1700 Mori-Tanaka
Mori-Tanaka Poly. (FE Average)
4200 Poly. (FE Average) Inclusions = spheres
Inclusions = spheres
B.C. = Periodic
Em = 2800 MPa
1500 B.C. = Periodic
Em = 2800 MPa
νm = 0,35
3700 νm = 0,35
Ep = 72000 MPa
1300 Ep = 72000 MPa
νp = 0,2
νp = 0,2
3200 1100
5 10 15 20 25 30 5 10 15 20 25 30
Inclusion's Volume Fraction [%] Inclusion's Volume Fraction [%]
5000 0.345
Average 1 Embedded RVE Inclusions = spheres
B.C. = Periodic
4800 Average 2 0.1 < Incl. Size < 0.4 0.340 Em = 2800 MPa
Periodic B.C.
Average 3 νm = 0,35
4600 Minimum of 0.335
Bulk Modulus [MPa]
Ep = 72000 MPa
Poisson Ratio [-]
νp = 0,2
4400 FE Average Seedsize = 0.05 0.330
Lielens
Average 1
4200 Mori-Tanaka 0.325
Average 2
Poly. (FE Average) Inclusions = spheres
4000 B.C. = Periodic 0.320 Average 3 Embedded RVE
Em = 2800 MPa Average 4 0.1 < Incl. Size < 0.4
3800 νm = 0,35 0.315 FE Average Periodic B.C.
Ep = 72000 MPa Lielens Minimum of
3600 νp = 0,2 50 upto 200 Inclusions
0.310 Mori-Tanaka
Seedsize = 0.05
Poly. (FE Average)
3400 0.305
5 10 15 20 25 30 5 10 15 20 25 30
Fig. 4.2.6 FE-modeling with different inclusion’s volume fraction.

Lielens material models using periodic boundary conditions

at 23.75% volume fraction the E-modulus is, 4761 MPa. (FE-Model), 4715 MPa.
(Lielens), and 4443 MPa. (MT). For the Bulk modulus, as discussed previously in
Section 4.2.2.2, it shows similar results, where Mori-Tanaka is closer to the FE-
model, but the difference between the three models is rather small.
4.2.3.2. Using Homogeneous Boundary Conditions
5700 2300
Average 1 Inclusion = spheres Average 1 Inclusion = spheres
Em = 2800 MPa Em = 2800 MPa
Average 2 Average 2
νm = 0,35 2100 νm = 0,35
Shear Modulus [MPa]
Ef = 72000 Ef = 72000
Average 4
E- Modulus [MPa]
Average 4 νf = 0,2 νf = 0,2

1900 FE-Average
4700 FE-Average
Lielens
Lielens
1700 Mori-Tanaka
Mori-Tanaka
Poly. (FE-Average)
4200 Poly. (FE-Average) Embedded RVE Embedded RVE
0.1 < Incl. Size < 0.4 1500 0.1 < Incl. Size < 0.4
Homogeneous BC Homogeneous BC
Minimum of Minimum of
3700
50 upto 200 Inclusions 1300 50 upto 200 Inclusions
Seedsize = 0.05 Seedsize = 0.05
3200 1100
5 10 15 20 25 30 5 10 15 20 25 30
5000 0.350
Lielens Inclusion = spheres Inclusion = spheres Embedded RVE
4800 Em = 2800 MPa 0.345 Em = 2800 MPa 0.1 < Incl. Size < 0.4
Average 1 Prescribed BC
ν νm = 0,35
Average 2 m = 0,35 0.340
Ef = 72000, νf = 0,2 Minimum of
4600 Ef = 72000
Bulk Modulus [MPa]

0.335
Poisson Ratio [-]
νf = 0,2 Seedsize = 0.05

4400 Average 4
Mori-Tanaka 0.330
4200 FE-Average 0.325 Average 1
Poly. (FE-Average) Embedded RVE Average 2
4000 0.1 < Incl. Size < 0.4
0.320 Average 3
Homogeneous BC 0.315 Average 4
3800 Minimum of FE-Average
50 upto 200 Inclusions 0.310 Lielens
3600 Seedsize = 0.05
0.305 Mori-Tanaka
Poly. (FE-Average)
3400 0.300
5 10 15 20 25 30 5 10 15 20 25 30 35

Lielens material models using homogeneous boundary conditions
In Fig. 4.2.7 results show that in general also HBC gives stiffer results than the
PBC. This is plausible due to the more constraint conditions. As discussed in the
previous results with periodic boundary conditions, the three models yield
approximately the same results at low volume fractions (<10%,15%). At higher

volume fractions they slightly differ, but overall, Lielens model shows better results
in comparison to the FE-model, giving the way to conclude that regardless of the
boundary conditions, Lielens model is the most suitable among the considered
analytical models.
4.3. RVEs with Non-fully-embedded Inclusions
4.3.1. Method
Other types of RVE are those ones generated with edge-trimmed inclusions as
described in Section 4.1. In this study we used only one RVE at each volume
fraction but by applying the X, Y, and Z perturbations making three simulation
models for every data point. This will allow us to see how much statistical
dispersion one gets for an FE-model of an isotropic composite with minimum of 50
particles per RVE if one used the X, Y, and Z perturbations. In this study we
compared which type of boundary conditions (HBC or PBC) suits which type of RVE
whether it’s periodic geometry or non-periodic geometry on the boundaries (RVE
type-1 and 3). It includes the following points:
• Periodic RVE with Periodic and Homogeneous Boundary Conditions

• Non-periodic RVE with Periodic and Homogeneous Boundary Conditions
A 40% inclusion volume fraction is reached. The matrix/filler properties are:

Matrix: E m = 1500 MPa and ν m = 0.22
Inclusion: E I = 75000 MPa and ν I = 0.17
P.S.: In the following graphs of Young’s and shear moduli, Voigt upper bound is not
visible and out of range because the composite used has a very high stiffness
contrast between its matrix and the fillers.

PBC - periodic RVE PBC non-periodic RVE

4400 4400
Double Inclusion Double Inclusion
4000 4000 Mori Tanaka
Mori Tanaka
Voigt
Voigt
3600
E-Modulus [MPa]
3600 Reuss
Reuss
E-Modulus [MPa]
FE Model (Average X,Y,Z)

3200 3200 Poly. (FE Model (Average X,Y,Z))
Poly. (FE Model (Average X,Y,Z))
2800 2800
2400 2400
Em=1500MPa
Em=1500MPa
νm=0,22
2000
νm=0,22
Ef=75000MPa
2000 Ef=75000MPa
νf=0,17
νf=0,17
1600 1600
10 15 20 25 30 35 40 45 10 15 20 25 30 35 40 45
Volume fraction [%] Volume fraction [%]

1800 2000
1600 Mori Tanaka 1800 Mori Tanaka

Shear Modulus [MPa]
Voigt
Shear Modulus [MPa]
Voigt
Reuss 1600 Reuss
1400 FE Model (Average X,Y,Z)
Poly. (FE Model (Average X,Y,Z)) 1400
1200
1200
1000
1000 Em=1500MPa
Em=1500MPa
νm=0,22 νm=0,22
800 Ef=75000MPa 800 Ef=75000MPa
νf=0,17 νf=0,17
600 600
10 15 20 25 30 35 40 45 10 15 20 25 30 35 40 45

0.230 0.230
0.213 0.213
Poisson Ratio [-]
Poisson Ratio [-]
Double Inclusion
Double Inclusion
Mori Tanaka
0.195
Mori Tanaka
Em=1500MPa
0.195 Voigt Em=1500MPa
Voigt νm=0,22
Reuss
Reuss νm=0,22
FE Model (Average X,Y,Z) Ef=75000MPa
Ef=75000MPa
FE Model (Average X,Y,Z) νf=0,17
νf=0,17 Poly. (FE Model (Average X,Y,Z))
0.178 0.178
0.160 0.160
10 20 30 40 10 20 30 40

composite ( E eff ,η eff , and ν eff ) with respect to Mori-Tanaka, Lielens
material models and the upper and lower bounds of Reuss and Voigt
respectively using Periodic boundary conditions

HBC - periodic RVE HBC non-periodic RVE

4400 4400
4000 Mori Tanaka 4000 Mori Tanaka
Voigt Voigt
3600
E-Modulus [MPa]
3600
E-Modulus [MPa]
Reuss Reuss
3200 Expon. (FE Model (Average X,Y,Z)) 3200 Poly. (FE Model (Average X,Y,Z))
2800 2800
2400 Em=1500MPa 2400

νm=0,22
Em=1500MPa
2000 Ef=75000MPa
2000 nm=0,22
νf=0,17 Ef=75000MPa
1600 1600 nf=0,17
10 15 20 25 30 35 40 45 10 15 20 25 30 35 40 45

1800
1800 Double Inclusion Double Inclusion
Mori Tanaka Mori Tanaka
Voigt
1600
1600 Voigt
Shear Modulus [MPa]
Shear Modulus [MPa]

Reuss Reuss
FE Model (Average X,Y,Z) 1400 FE Model (Average X,Y,Z)
1400
Expon. (FE Model (Average X,Y,Z)) Poly. (FE Model (Average X,Y,Z))
1200 1200
1000 1000
Em=1500MPa Em=1500MPa
νm=0,22 νm=0,22
800 Ef=75000MPa 800 Ef=75000MPa
νf=0,17 νf=0,17
600 600
10 15 20 25 30 35 40 45 10 15 20 25 30 35 40 45

0.230 0.230
0.213 0.213
Poisson Ratio [-]
Poisson Ratio [-]
Double Inclusion
Double Inclusion
Mori Tanaka Em=1500MPa
0.195 Mori Tanaka Em=1500MPa 0.195 Voigt νm=0,22
Voigt νm=0,22
Reuss Ef=75000MPa
Ef=75000MPa
Reuss νf=0,17
νf=0,17 FE Model (Average X,Y,Z)
0.178 0.178
0.160 0.160
10 20 30 40 10 20 30 40

composite ( E eff ,η eff , and ν eff ) with respect to Mori-Tanaka, Lielens
material models and the upper and lower bounds of Reuss and Voigt
respectively using Homogeneous boundary conditions
Periodic boundary conditions are used on two types of RVEs, the first set with
periodic geometry and the second set with non-periodic geometry. Knowing a priore

that PBC is suitable only to periodic microstructures, either the inclusions are
edge-trimmed or fully embedded. So the results of the other set with non-periodic
microstructures are shown for emphasis. The effective material properties of the
FE-model are plotted with the Voigt-Reuss bounds, Mori-Tanaka’s and Lielens’
model. It is clear that the FE-model lies within the bounds and that Lielens model
shows the closest fit at higher volume fraction, and at low volume fractions both
Lielens’ and MT are suitable. Similarly, in Fig. 4.3.2 results show that Lielens’
model coincides with the FE-model of HBC with non-periodic microstructure with
minimal data dispersion.
It is concluded that the use of PBC is suitable on periodic microstructures and HBC
on non-periodic microstructures, while the former generally yields softer results
than the latter. More statistical studies are done to confirm the results and
comparisons with the analytical models by developing more RVEs at each data
point as it will be shown in the next sections.
4.3.2. RVEs with Periodic Geometry (edge-trimmed

inclusions)
We will now show the relevant comparison results of the RVEs with periodic
geometry and periodic boundary conditions with Mori-Tanaka and Lielens’ analytical
models. The data represent 3 different RVEs generated at each volume fraction with
3 different perturbations for each microstructure. The legends RVE1, RVE2, and
RVE3 refer to the average of the results of 3 models with different tensile
perturbations in different directions. The legend “FE-average” is the total average
value of the homogenization results of 9 simulations at each data point.
Results show that at higher volume fractions (up to 30% in this case), DI or Lielens’
model yields the best results for the Poisson ratio, Young’s and shear moduli while
both MT and DI are suitable at lower volume fractions.

The dispersion or statistical scatter is minimal (maximum of 3%) in comparison

with the initial study in Fig. 4.3.1 that is done on a single RVE with three results at
each data point.
5750 2200
RVE1 Edge-trimmed RVE1 Edge-trimmed
same-size inclusions same-size inclusions
5250 RVE2 Periodic geometry 2000 RVE2 Periodic geometry
RVE3 Periodic BC RVE3 Periodic BC
Shear Modulus [MPa]

50 upto 54 Inclusions 50 upto 54 Inclusions
E- Modulus [MPa]
4750 FE-average Seedsize = 0.05 1800 FE-average Seedsize = 0.05

Lielens Lielens
4250 Mori-Tanaka 1600 Mori-Tanaka
Poly. (FE-average) Poly. (FE-average)
Inclusion = spheres Inclusion = spheres
3750 Em = 2800 MPa 1400 Em = 2800 MPa
νm = 0,35 νm = 0,35
Ef = 72000 MPa Ef = 72000 MPa
3250 1200
νf = 0,2 νf = 0,2
2750 1000
0 5 10 15 20 25 30 35 0 5 10 15 20 25 30 35
5500 0.350
RVE1 Edge-trimmed Edge-trimmed
same-size inclusions 0.345 same-size inclusions
RVE2 Periodic geometry Periodic geometry
5000 Periodic BC 0.340
RVE3 Periodic BC
Bulk Modulus [MPa]

Poisson Ratio [-]
FE-average Seedsize = 0.05 0.335 Seedsize = 0.05

4500 Lielens RVE1
0.330
Mori-Tanaka RVE2
Poly. (FE-average)
0.325 RVE3
4000 Inclusion = spheres
FE-average Inclusion = spheres
Em = 2800 MPa 0.320 Em = 2800 MPa
νm = 0,35 Lielens
0.315 νm = 0,35
3500 Ef = 72000 MPa
Ef = 72000 MPa
Mori-Tanaka
νf = 0,2
0.310 νf = 0,2
Poly. (FE-average)
3000 0.305
0 5 10 15 20 25 30 35 0 5 10 15 20 25 30 35

composite ( E eff ,η eff , K eff and ν eff ) with respect to Mori-Tanaka, Lielens
material models using periodic geometry with periodic boundary
conditions
4.3.3. RVEs with non-Periodic Geometry (edge-trimmed

inclusions)
The comparison results of the RVEs with non-periodic geometry and homogeneous
boundary conditions are displayed in Fig. 4.3.4. the same statistical procedure is
followed with 9 simulations on each volume fraction data point, the homogenization

results of the Poisson ratio, Young’s and shear moduli show that DI or Lielens’
model is the best fit model for all volume fractions (up to 30% in this study), while
MT is for volume fractions <10%.
5750 2200
RVE1 Edge-trimmed RVE1 Edge-trimmed
same-size inclusions same-size inclusions
5250 RVE2 2000 RVE2 non-periodic geometry
non-periodic geometry
Homogeneous BC RVE3 Homogeneous BC
Shear Modulus [MPa]

RVE3
E- Modulus [MPa]
4750 FE-average Seedsize = 0.05 1800 FE-average Seedsize = 0.05

Lielens Lielens
4250 1600 Mori-Tanaka
Mori-Tanaka
Poly. (FE-average)
Poly. (FE-average) Inclusion = spheres Inclusion = spheres
3750 Em = 2800 MPa 1400 Em = 2800 MPa
νm = 0,35 νm = 0,35
Ef = 72000 MPa Ef = 72000 MPa
3250 1200
νf = 0,2 νf = 0,2
2750 1000
0 5 10 15 20 25 30 35 0 5 10 15 20 25 30 35
5500 0.350
RVE1 Edge-trimmed Edge-trimmed
same-size inclusions 0.345 same-size inclusions
RVE2
Poisson Ratio Modulus [-]
non-periodic geometry non-periodic geometry

5000 RVE3 0.340
Homogeneous BC Homogeneous BC
Bulk Modulus [MPa]

FE-average 0.335
Seedsize = 0.05 Seedsize = 0.05
4500 Lielens RVE1
0.330
Mori-Tanaka RVE2
Poly. (FE-average) Inclusion = spheres
0.325
4000 RVE3
Em = 2800 MPa
0.320 FE-average Inclusion = spheres
νm = 0,35 Em = 2800 MPa
Ef = 72000 MPa 0.315 Lielens νm = 0,35
3500
νf = 0,2 Mori-Tanaka Ef = 72000 MPa
0.310 νf = 0,2
Poly. (FE-average)
3000 0.305
0 5 10 15 20 25 30 35 0 5 10 15 20 25 30 35

composite ( E eff ,η eff , K eff and ν eff ) with respect to Mori-Tanaka, Lielens
material models using non-periodic geometry with homogeneous
boundary conditions
These results show the same trend as for periodic microstructures with periodic
boundary conditions in the previous section but with stiffer results as it is already
discussed in Section 4.2.2.3 and shown in Fig. 4.2.5 . If looking at both studies the
periodic microstructures with PBC and non-periodic microstructures with HBC, we
find that DI or Lielens’ model fits better the latest.

4.4. FE-model, Analytical models and Measurements
In this section an FE model with spherical inclusions is generated and analyzed to

calculate the homogenized effective material properties and compared to the
analytical models of Mori-Tanaka and Lielens and with experimental measurements
of an epoxy resin composite material. The MP measurements of the individual
components of the composite are listed in Table: 4.4-1, while the FE-model
specifications are described in Table: 4.4-2.
Quartz E-Modul [MPa] ν [−]

Filler - - - 72000 - - - 0.20
T = 23°C, v =1mm/min
Duroplasts
E-Modul [MPa] ν [−]
epoxy resin
Test 1 Test 2 Test 3 Average Test 1 Test 2 Test 3 Average
Unfilled - 2910 2870 2890 - 0.38 (0,38) 0.38
T = 23°C, v =1mm/min
Duroplasts
E-Modul [MPa] ν [−]
epoxy resin
Test 1 Test 2 Test 3 Average Test 1 Test 2 Test 3 Average
Filled
(17% Incl.) 4310 4230 4430 4323 0.355 0.36 0.355 0.357
Table: 4.4-1 Material properties measurements of the unfilled and sphere
filled composite material, epoxy-resin.

(72000 MPa, 0.20)

o size_distribution = fixed o allow_interpenetration = no
o clustering = no o (Embedded Inclusions)
o Periodic boundary conditions o (Inclusions allocation)
o 179000<Number of elements: <182000 o tensile perturbation in three directions
Table: 4.4-2 Specifications of the RVEs used in the FE modeling in

comparison to Mori-Tanaka and Lielens’ models and the
experimental measurements of a particle-filled composite

This study is performed on three RVEs with similar specifications but the only
difference is the random distribution of the inclusions. The spherical inclusions are
totally embedded and of same size. Tensile perturbations in the three directions are
applied to each RVE with two types of boundary conditions, the periodic and the
homogeneous ones. Table: 4.4-3 to Table: 4.4-9 display the statistical results of
the numerical homogenization of the FE model with periodic and homogeneous
boundary conditions. The analysis is linear and the composite material has an
isotropic behavior. As it is mentioned in previous sections, the statistical approach
in this study is achieved by applying tensile perturbations in the three directions
and calculating the effective material properties for each case. Three RVEs with
random distribution of inclusions are generated, so this means the average of 9 FE-
models of the isotropic composite is calculated.
The tables below show the average deviation percentage between individual cases.
Average deviation is the average of the absolute deviations of data points from their
mean value. It is a measure of the variability in a data set. The average deviation
percentage is calculated using the following expression,
Average deviation =
1 ∑M i −M
* 100 ,
n M
4.4-1
1
and M =
n
∑Mi ,
M i represents the value of the material parameter of data point ‘ i = 1,2,..., n ’, where
“ n ” is the number of data points that are used to calculate their average deviation;
M is the material parameter average or mean value of all the data points in study.
From Table: 4.4-3 until Table: 4.4-6, periodic boundary conditions are used for the
FE-model. In Table: 4.4-3 the Young’s modulus results show a maximum average
deviation value of 0.15% between the different perturbations in X, Y, and Z
directions of the same RVE, a maximum average deviation value of 0.22% between
different RVEs, and the overall average deviation did not exceed the 0.06%.
Similarly, for the other material parameters, the overall average deviation did not

exceed 0.23%. Such results show that the FE -model with periodic boundary
conditions is statistically reliable.
Elastic Modulus [MPa] - PBC

X Y Z Average
RVE1 4150 4140 4132 4141 0.14%
RVE2 4148 4152 4162 4154 0.13%
RVE3 4167 4159 4177 4168 0.15%
FE-average 4155 4150 4157 4154 0.06%
Average
0.20% 0.17% 0.40% 0.22% Deviation
Table: 4.4-3 Finite element modeling with PBC - Statistical results
for the Young’s modulus
Shear Modulus [MPa] - PBC

X Y Z Average
RVE1 1526 1522 1518 1522 0.17%
RVE2 1525 1527 1530 1527 0.12%
RVE3 1533 1529 1536 1533 0.14%
FE-Average 1528 1526 1528 1527 0.05%
Average
0.22% 0.18% 0.43% 0.24% Deviation
for the Shear’s modulus
Bulk Modulus [MPa] - PBC

X Y Z Average
RVE1 4938 4935 4960 4944 0.22%
RVE2 4940 4935 4965 4946 0.24%
RVE3 4942 4942 4967 4950 0.22%
FE-average 4940 4937 4964 4947 0.23%
Average
0.03% 0.06% 0.05% 0.04% Deviation
for the Bulk’s modulus

Poisson Ratio - PBC
X Y Z Average
RVE1 0.3599 0.3602 0.3612 0.3604 0.14%
RVE2 0.3600 0.3598 0.3603 0.3600 0.05%
RVE3 0.3594 0.3597 0.3598 0.3597 0.04%
FE-average 0.3598 0.3599 0.3604 0.3600 0.07%
Average
0.07% 0.05% 0.14% 0.07% Deviation
for the Poisson ratio number
From Table: 4.4-7 until Table: 4.4-10, homogeneous boundary conditions are used
for the FE-model. In Table: 4.4-7 the Young’s modulus results show a maximum
average deviation value of 0.25% between the different perturbations in X, Y, and Z
directions of the same RVE, a maximum average deviation value of 0.28% between
different RVEs, and the overall average deviation did not exceed the 0.07%.
Similarly, for the other material parameters, the overall average deviation is
negligible and did not exceed 0.27%. Such results show that the FE -model with
homogeneous boundary conditions is also statistically reliable.
Elastic Modulus [MPa] - HBC

X Y Z Average
RVE1 4192 4182 4169 4181 0.20%
RVE2 4194 4196 4211 4201 0.16%
RVE3 4205 4217 4234 4215 0.25%
FE-average 4197 4199 4205 4200 0.07%
Average
0.12% 0.29% 0.57% 0.28% Deviation
Table: 4.4-7 Finite element modeling with HBC - Statistical results
for the Young’s modulus

Shear Modulus [MPa] - HBC

X Y Z Average
RVE1 1543 1539 1533 1538 0.23%
RVE2 1544 1545 1549 1546 0.15%
RVE3 1548 1552 1559 1551 0.23%
FE-average 1545 1545 1547 1546 0.05%
Average
0.15% 0.30% 0.61% 0.30% Deviation
for the Shear’s modulus
Bulk Modulus [MPa] - HBC

X Y Z Average
RVE1 4945 4941 4959 4948 0.15%
RVE2 4948 4933 4974 4952 0.30%
RVE3 4926 4959 4982 4962 0.40%
FE-average 4940 4944 4972 4952 0.27%
Average
0.19% 0.20% 0.17% 0.11% Deviation
for the Bulk’s modulus
Poisson Ratio - HBC

X Y Z Average
RVE1 0.3587 0.3589 0.3599 0.3592 0.13%
RVE2 0.3587 0.3582 0.3589 0.3586 0.07%
RVE3 0.3577 0.3583 0.3584 0.3584 0.07%
FE-average 0.3584 0.3585 0.3590 0.3586 0.08%
Average
0.12% 0.08% 0.16% 0.08% Deviation
for the Poisson ratio number

The homogenized effective material properties, as shown in details in the previous

statistical data tables, are calculated and compared to Mori-Tanaka’s model, the
interpolative double inclusion model (Lielens’ model) and the experimental
measurements as shown in Fig. 4.4.1.
4500 1650
Exp. Exp.
4400 FE-HBC FE-HBC
Exp. FE - PBC 1600 Exp.
FE - PBC
4300 4323 DI 1593
DI
FE - HBC MT
1550 FE - HBC MT
4200
Shear Modulus [MPa]

4200 FE - PBC DI 1546 FE - PBC DI
E- Modulus [MPa]
4100 4154 4142 1527 1520

MT 1500 MT
4000 4038 1480
1450
3900
3800 1400
3700
1350
3600
3500 1300
1 1
5100 0.3660
Exp. Exp.
FE-HBC MT
5050 Exp. 0.3640 FE-HBC
FE - PBC DI 0.3641
DI DI
FE - PBC
5038 0.3620 DI 0.3626
5000 5023 MT
MT FE - PBC
0.3600
Bulk Modulus [MPa]
FE - HBC FE - PBC MT FE - HBC 0.3600

Poisson Ratio [-]
4950 4953 0.3580

4952 4947 Exp. 0.3586
4900 0.3560 0.3570
4850 0.3540
0.3520
4800
0.3500
4750 0.3480
4700 0.3460
1 1
Fig. 4.4.1 Comparison between measurements, analytical models (Mori-

Tanaka and Lielens/interpolative Double Inclusion models) and the
FE-model.
The graphs in Fig. 4.4.1 show that the FE-model with homogeneous boundary
conditions gives the closest result although the FE-model with PBC and Lielens’
model are of not much difference for this material. The experimental measurements
are the stiffest as shown in Young’s modulus graph.
These results shows the real need to have a micromechanical material model that
helps us identify the best suitable analytical model for a range of data, especially
the inclusion’s volume fraction. Other benefits can be extracted from such FE-
models, now we have a representative microstructure of our material that enables

us to include any phenomenon at the micro level within the composite, and to do
relevant analysis and simulations in order to predict material behavior and
response. For instance, micro cracking can be included, or micromechanical
damage models, in order to observe the effect of those phenomena on the
composites material properties. Also studies on the composite’s life time can be
carried out knowing that damage and creep experiments are usually expensive.
These facts are the basic motivation of this work, so that further built-up can be
done in many other aspects based on the micromechanical FE-model and the
methodology that is being developed and verified throughout this work.

CHAPTER V
5. RVEs for fiber reinforced composites
This chapter includes the modeling of fiber reinforced composite materials and
a comprehensive statistical testing in comparison with the existing semi-
analytical models (Mori-Tanaka’s and Lielens’ models).
5.1. Types of Microstructures (RVE)
The types of RVEs used in this chapter represent the microstructure of three types
of fiber reinforced composite material. As it is known that the overall stiffness of the
composite is strongly influenced by the orientation of the fiber inclusions
themselves, RVEs with different fiber orientation will be analyzed. The fiber
orientation defines each RVE type as shown in Fig. 5.1.1,
• Fully-aligned (Type 1)
• Partially-aligned (Type 2)
• General orientation (single and multi-layered) (Type 3)
Fig. 5.1.1 Types of RVEs representing a fiber-reinforced composite material
This chapter focuses on the effect of number of inclusions on the homogenized

material properties and what is the minimum number of inclusions that provides a
volume element representative of the composite. It will also deal with the effect of
CHAPTER V - RVEs for fiber reinforced composites - 107 -

fiber orientation on the effective material properties. The results of the numerical
homogenization will be compared to the analytical models of Mori-Tanaka and
Lielen.
5.2. RVEs with Fully Aligned Fiber Inclusions (edge-

trimmed)
In this section, RVE Type (1) as displayed in Fig. 5.1.1, a fully aligned fiber
reinforced FE-model, is generated and statistically examined and compared versus
the MT (Mori-Tanaka) and DI (Interpolative Double Inclusion, Lielens’) analytical
models. The global axes are X, Y, and Z and represented by 1,2, and 3 indices or
subscripts. The fibers in the following studies are aligned in the X-direction. First,
the influence of the number of inclusions within the RVE on the effective material
properties is studied. Second, inclusions’ volume fraction in comparison with
analytical models is investigated. Both studies are carried out on a statistical basis
of three different RVEs at each data point. A transverse isotropic behavior is
assumed for the composite. Main stream averaging (MSA) homogenization of
Section 2.10 is applied through the homogenization module (see Section 3.4) that is
programmed with Python language to calculate the five independent effective
material parameters of the homogenized composite. In this case, the longitudinal
material parameters are E11 , υ 12 , and G12 (XY longitudinal plane) and the transverse
material parameters are E 22 and υ 23 (YZ transverse plane of symmetry).
Sphero-cylindrical inclusions are considered in these studies. The RVEs have a

non-periodic geometry and trimming of the inclusions on the boundaries is allowed.
The RVE geometry is generated by the DigiMat-FE software and meshed using
Abaqus software meshing tool. Homogeneous boundary conditions are applied on
the microstructures as described in Section 3.2 using the boundary conditions
module (see Section 3.4).

5.2.1. Influence of Number of Inclusions
In this study, a fully aligned fiber reinforced FE-model is statistically studied for the
influence of the number of inclusions on the effective material properties. A
sufficient or minimum number of inclusions should be reached in order to have a
minimum dispersion in the results.
RVEs with the same inclusion’s volume fraction but different number of inclusions
are generated. A range of 15 to 60 inclusions is taken and the effective material
properties are calculated for each RVE. Statistically, three RVEs are generated with
the same inclusions’ and volume fraction but with random distribution. The
material behavior of the composite is assumed to be transverse isotropic and five
independent parameters of the homogenized composite are calculated by applying
the corresponding perturbations (see Section 2.10).
The specifications of the RVEs are presented in details in Table 5.2-1 below,
<< 1 >> Matrix << 2 >> Fiber Fillers

Isotropic Elastic behavior, Isotropic Elastic behavior,
(Young modulus, Poisson's ratio) (Young modulus, Poisson's ratio)
(2800 MPa, 0.35) (72000 MPa, 0.20)
o inclusion_shape = sphero-cylinder o size_rve_x = 1

o phase_definition = by_number o size_rve_z = 1
o number_of_inclusions = 15 o allow_interpenetration = no
o size_distribution = fixed o minimum_relative_distance = 0
o clustering = no o (Edge-trimmed Inclusions)
o (Inclusions allocation)
o 44982 <Number of elements: < 118116 o tensile and shear perturbations
Table 5.2-1 Specifications of the RVEs used in the FE modeling for the
influence of the number of inclusions in comparison to Mori-Tanaka
and Lielens’ models of fully aligned fiber-reinforced composite
In order to have same inclusion’s volume fraction in all the RVEs but considering a
different number of inclusions, the inclusion’s length and diameter differ from RVE

to RVE but preserving a constant aspect ratio of the fibers (L/D = constant,
Inclusion’s length divided by its diameter).
Fig. 5.2.1 to Fig. 5.2.5 present the results of the five independent effective material
parameters E11 , υ 12 , E 22 , υ 23 and G12 respectively. Inclusions’ volume fraction of 10%
and an aspect ratio equal to 10 are purposely chosen at these relatively low levels,
since at this range usually both analytical models (MT and DI) provide a good
approximation as it is experienced in the particle reinforced composites examined in
CHAPTER IV. In Fig. 5.2.1 it is observed that for increasing number of inclusions
the difference between the effective longitudinal Young’s modulus and the analytical
models decreases.
Fig. 5.2.6 shows the statistical dispersion or the percentage difference between
maximum and minimum values of the homogenized effective longitudinal Young’s
modulus E11 of the three RVEs generated with the same number of inclusions,
keeping in mind that all the RVEs in this study have constant fiber aspect ratio and
volume fraction.
The statistical dispersion in RVEs with up to 20 inclusions is approximately 9% and

is much bigger than that of RVEs with more than 20 inclusions which have an
acceptable range between 0.88% and 4.8%. Comparing the graphs of the material
parameters, we see that most of the influence of the inclusions number is on the
E11 which is the stiffness in the direction of the alignment of the fibers and generally
on the longitudinal properties, while the number of inclusions has a minimal
influence on the transverse properties in a fully aligned fiber reinforced composite.

8400
E11 - Longitudinal E-modulus [MPa]
Edge-trimmed Sphero-cylindrical fibers Mori-Tanaka

8200 Lielens
Incl. Size = 0.8 Aspect ratio = 10
8000 Homogeneous BC Inclusions' Vf = 10% RVE1
Seedsize = 0.05 Em = 2800 MPa RVE2
7800
νm = 0,35 RVE3
7600 Ef = 72000 FE-average
7400 νf = 0,2 Poly. (FE-average)
7200
7000
6800
6600
6400
6200
6000
10 20 30 40 50 60 70
Number of Inclusions [-]
Fig. 5.2.1 E11 – The effective longitudinal Young’s modulus
0.345
ν12 - Longitudinal Poisson Ratio [-]
0.341
0.338
0.334
Sphero-cylindrical fibers
0.331 Aspect ratio = 10 Mori-Tanaka
Inclusions' Vf = 10% Lielens
Em = 2800 MPa RVE1
0.327 Edge-trimmed RVE2
νm = 0,35
Incl. Size = 0.8 Ef = 72000 RVE3
0.324 Homogeneous BC
νf = 0,2 FE-average
Seedsize = 0.05 Poly. (FE-average)
0.320
10 20 30 40 50 60 70
Fig. 5.2.2 ν12 – The effective longitudinal Poisson ratio

3690
Edge-trimmed Sphero-cylindrical fibers Mori-Tanaka
E22 - Transverse E-modulus [MPa]
Incl. Size = 0.8 Aspect ratio = 10

Lielens
Homogeneous BC Inclusions' Vf = 10%
RVE1
3640 Seedsize = 0.05 Em = 2800 MPa
RVE2
νm = 0,35
RVE3
Ef = 72000
FE-average
3590 νf = 0,2
Poly. (FE-average)
3540
3490
3440
10 20 30 40 50 60 70
Fig. 5.2.3 E22 – The effective transverse Young’s modulus
0.455
Mori-Tanaka
ν23 - Transverse Poisson Ratio [-]
Edge-trimmed Sphero-cylindrical fibers

Aspect ratio = 10 Lielens
0.450 Incl. Size = 0.8
Homogeneous BC Inclusions' Vf = 10% RVE1
Seedsize = 0.05 Em = 2800 MPa RVE2
0.445 νm = 0,35 RVE3
Ef = 72000 FE-average
0.440 νf = 0,2 Poly. (FE-average)
0.435
0.430
0.425
0.420
10 20 30 40 50 60 70

1420
G12 - long. Shear Modulus [MPa]
1370
1320
1270
Sphero-cylindrical fibers Mori-Tanaka
Aspect ratio = 10 Lielens
1220 Inclusions' Vf = 10%
RVE1
Edge-trimmed Em = 2800 MPa
RVE2
Incl. Size = 0.8 νm = 0,35
RVE3
1170 Homogeneous BC Ef = 72000
FE-average
Seedsize = 0.05 νf = 0,2
Poly. (FE-average)
1120
10 20 30 40 50 60 70
Fig. 5.2.5 G12 – The effective longitudinal shear modulus
Statistical Dispersion for E11

10%
9% Difference between Max. and Min.
Percentage difference [-]
8%
7%
6%
5%
4%
3% Range = 3.94 %
2%
1%
0%
10 15 20 25 30 35 40 45 50 55 60 65
Fig. 5.2.6 Statistical Dispersion for the effective longitudinal Young’s

modulus ‘E11’ for RVEs with different number of inclusions

As for the appropriate number of inclusions, we have used a minimum number of

approximately 100 inclusions per RVE in the sequel.
5.2.2. FE-modeling with Different Volume Fraction
A fully aligned fiber reinforced FE-model is statistically studied for different

inclusions’ volume fraction. The homogenized effective material properties for the
FE-model are calculated using the same process mentioned in Section 3.4. The two
analytical models Mori-Tanaka and the interpolative double inclusions known as
Lielens’ model (MT and DI) are compared with the FE-model for an inclusions’
volume fraction that ranges from 5% to 20%, with an inclusion’s aspect ratio equal
to 20.
The specifications of the RVEs are presented in details in Table 5.2-2 below,

(2800 MPa, 0.35) (72000 MPa, 0.20)
o inclusion_shape = sphero-cylinder o size_rve_x = 1

o inclusion_size = 0.8 o allow_interpenetration = no
o 100<number_of_inclusions <451 o minimum_relative_distance = 0
o size_distribution = fixed o (Edge-trimmed Inclusions)
o clustering = no minimum_relative_vol =0
o Incl. volume_fraction = variable o (Inclusions allocation)
o 327494 <Number of elements: < 686482 o tensile and shear perturbations
Table 5.2-2 Specifications of the RVEs used in the FE modeling for the
influence of inclusions’ volume fraction in comparison to Mori-Tanaka
and Lielens’ models of fully aligned fiber-reinforced composite
The RVEs have non-periodic geometry and edge-trimmed inclusions. Homogeneous

boundary conditions are applied and main stream averaging (MSA) homogenization

method is used to compute the five independent effective material parameters of the
transverse isotropic composite.
In Fig. 5.2.7 to Fig. 5.2.11 the independent homogenized effective material

parameters of a transverse isotropic composite polymer are plotted with MT and DI
analytical models against the inclusions’ volume fraction. It is known that the
interpolative double inclusion model is developed to give a better result at relatively
higher volume fractions than the Mori-Tanaka’s model, for details see Section 2.3.6.
In this study, the maximum inclusions’ volume fraction reached is 20%. The
complexity or limitations of generating RVEs with high inclusion’s volume fractions
and relatively high aspect ratios lies in the big amount of fibers needed to fill up the
RVE results in a complex geometry that requires very fine meshing which
consequently leads to a huge number of finite elements that exceeds our
computational capacity for statistical studies. For this reason we reached a 20%
fibers’ volume fraction and an aspect ratio of 20 in fiber reinforced models. The
statistical approach we used requires generating three RVEs for each data point.
The large the number of inclusions generated under these specifications of
relatively high fibers’ aspect ratio of 20, each RVE contained between 100 to 450
inclusions depending upon the inclusions’ volume fraction. This yielded a very large
number of finite elements (between 327494 and 686482), thus requiring a very high
computational effort (CPU power and mainly memory) to perform the simulations
and numerical homogenization. If the inclusions’ volume fraction is increased at a
constant aspect ratio, then the number of inclusions will increase dramatically,
thus developing a more complicated geometry that results in a finer mesh and
consequently a larger number of finite elements.
Fig. 5.2.7 and Fig. 5.2.11 show that at low inclusions’s volume fractions (<10%), the
analytical and the numerical models give nearly overlapping results, while up to the
20% volume fraction both analytical models diverge but still in an acceptable
distance from our FE-model. This shows that for fully aligned fibers up to 20%
inclusions’ volume fraction, both analytical models and the FE-model yield similar
results that deviate from each other to a maximum of 3% at higher volume
fractions.

It is noticeable, that the statistical dispersion of data points of the FE-model is

minimal at all volume fractions and did not exceed 0.9%. The different RVEs
generated at each data point differ only in the fibers distribution, but there is no
clustering of inclusions and all have same orientation. This means, the
rearrangement and distribution of fibers in the RVE would not have any significant
influence on the overall effective material properties.
14500
Edge-trimmed RVE E11
E11 - Longitudinal E-modulus [MPa]
13500 Incl. Size = 0.8

Aspect ratio = 20
12500 Homogeneous BC
Minimum of
11500 100 upto 450 Inclusions
10500 Seedsize = 0.05
Sphero-cylindrical
9500 Fibers
Em = 2800 MPa Mori-Tanaka
8500 νm = 0,35 Lielens
7500 Ef = 72000 RVE 1
νf = 0,2 RVE 2
6500 RVE 3
FE-Average
5500 Poly. (FE-Average)
4500
0 5 10 15 20 25
Inclusion's Volume Fraction [%]
Fig. 5.2.7 E11 – The effective longitudinal Young’s modulus

0.345
Edge-trimmed RVE
ν12 - Longitudinal Poisson ratio [-]
(ν12) Incl. Size = 0.8

0.340 Aspect ratio = 20
Homogeneous BC
Minimum of
0.335 100 upto 450 Inclusions
Mori-Tanaka Seedsize = 0.05
RVE 1
0.330 RVE 2
RVE 3
Lielens Sphero-cylindrical
0.325
FE-Average Fibers
Poly. (FE-Average) Em = 2800 MPa
νm = 0,35
0.320
Ef = 72000
νf = 0,2
0.315
0 5 10 15 20 25
4500
Edge-trimmed RVE
E22 - Transverse E-modulus [MPa]
Incl. Size = 0.8

4300 Aspect ratio = 20 E22
Homogeneous BC
4100 Minimum of
Seedsize = 0.05
3900 Sphero-cylindrical
Fibers
3700
νm = 0,35 Lielens
Ef = 72000 RVE 1
3500 νf = 0,2 RVE 2
RVE 3
3300 FE-Average
Poly. (FE-Average)
3100
0 5 10 15 20 25
Fig. 5.2.9 E22 – The effective transverse Young’s modulus

0.475
ν23 - Transverse Poisson ratio [-]
Edge-trimmed RVE
Incl. Size = 0.8
0.465 Aspect ratio = 20
Homogeneous BC (ν23)
Minimum of
0.455 100 upto 450 Inclusions
Seedsize = 0.05
0.445
Mori-Tanaka
Sphero-cylindrical Lielens
0.435 Fibers RVE 1
Em = 2800 MPa RVE 2
0.425
νm = 0,35 RVE 3
Ef = 72000 FE-Average
νf = 0,2 Poly. (FE-Average)
0.415
0 5 10 15 20 25
1600
G12 - Longit'al Shear modulus [MPa]
Edge-trimmed RVE
1550 Incl. Size = 0.8
Aspect ratio = 20
1500 Homogeneous BC
1450 Minimum of
1400 Seedsize = 0.05
Sphero-cylindrical
1350 Fibers
1300 νm = 0,35 Lielens
1250 Ef = 72000 1
νf = 0,2 2
1200 3
Average
1150 Poly. (Average)
1100
0 5 10 15 20 25
Fig. 5.2.11 G12 – The effective longitudinal shear modulus

5.3. FE-Modeling of a partially oriented fiber reinforced

composite
In this section, RVE Type (2) as displayed in Fig. 5.1.1, a partially oriented fiber
reinforced FE-model is generated and analyzed. The inclusions’ volume fraction is
7.75% and their aspect ratio is 25. Partially oriented fibers means that
approximately 90% of the fibers are aligned in a single direction.
The RVE specifications are listed in details in Table 5.3-1 below,

(3294 MPa, 0.345) (72000 MPa, 0.20)
Orientation tensor components

o orientation_11 = 0.90 o orientation_12 = 0.04
o inclusion_shape = cylinder o size_rve_x = 1

o phase_definition = by_size_range o size_rve_z = 1
o min_inclusion_size = 0.50 o allow_interpenetration = no
o max_inclusion_size = 0.99 o minimum_relative_distance = 0
o size_distribution = random o (Fully embedded Inclusions)
o number_of_inclusions = 144 minimum_relative_vol =1
o Incl. volume_fraction = 7.75% o (Inclusions allocation)
max_number_of_tests = 10000
o Homogeneous boundary conditions o clustering = no
o Number of elements: = 357913 o tensile and shear perturbations
Table 5.3-1 Specifications of the RVE used in the FE modeling for a partially
oriented fiber reinforced composite in comparison to Mori-Tanaka’s
analytical model

8000
7054 FE Model
Analytical Model
Young's and Shear moduli [MPa]
7000 6483
6000
5000
3956 4005 3985 3989
4000
3000
2000 1636 1576
1000
0
E11 E22 E33 G12
Effective Material Properties
Fig. 5.3.1 FE-model homogenized effective Young’s moduli in the three

principle directions and the shear modulus in XY plane in comparison
to DigiMat-MF (Mean Field), based on Mori-Tanaka’s analytical model.
To calculate the respective material parameters, tensile perturbations in x,y, and z

directions and a shear perturbation in the xy-plane are applied to the RVE with
each time to determine the relevant homogenized material properties as described
in Section 2.10.1.2.
Results in Fig. 5.3.1 show a comparison graph for the Young’s moduli in all
directions but a difference in the x-direction (E11) is noted between the MF and FE
models where most of the fibers are aligned. The results calculated using DigiMat-
MF (Mean Field) based on Mori-Tanaka’s analytical model is approximately 7.1%
stiffer than our FE-model, while Young’s moduli in the other directions (E22, E33)
yielded similar results with a minor difference not exceeding 1.2%. The difference in
shear modulus G12 is 3.6%.

0.480
Poisson ratio in the principle planes [-]
FE Model
0.440 0.415
0.398 Analytical Model
0.400
0.360 0.356
0.360
0.320
0.280
0.240
0.201
0.200 0.183
0.160
0.120
0.080
0.040
0.000
ν12 ν23 ν31
Fig. 5.3.2 FE-model homogenized effective Poisson ratio in the three

principle planes in comparison to to DigiMat-MF (Mean Field), based
on Mori-Tanaka’s analytical model.
These results for partially oriented fiber reinforced composites show that the major
difference between the analytical model and the RVE is in the stiffness in the
direction where most of the fibers are aligned (x-direction). These results also
demonstrate that in a partially oriented fiber reinforced composites, the overall
material behavior can be considered as transverse isotropic. Orthotropic behavior is
not much evident in this model. If we compared the Young’s moduli E22 and E33 of
each model alone, for example in the FE-model they are 3956 MPa and 4005 MPa
respectively; they give very close results proving that plane Y-Z is a plane of
symmetry of a transverse isotropic material. This is true, since orthotropy increases
as the fibers attain higher planar orientation which is not the case here.

5.3.1. Statistical study
A statistical study is presented for four representative volume elements modeling a

partially oriented fiber reinforced composite. All have the same specifications
mentioned in Table 5.3-2, but with different random fibers distribution for
statistical purposes.
<< 1 >> Matrix inclusion_shape = cylinder orientation_11 = 0.9

Isotropic Elastic behavior aspect_ratio = 25 orientation_22 = 0.08
(Young modulus, Poisson's ratio) phase_definition = by_size orientation_33 = 0.02
(3294, 0.345) inclusion_size = 0.99 orientation_12 = 0.04
<< 2 >>Cylinder Fillers size_distribution = fixed orientation_23 = 0.004
Incl_volume_fraction = 5% coated = no orientation_13 = 0.017
Isotropic Elastic behavior
(Young’s mod., Poisson's Minimum number of.
ratio) Elements = 171430
Maximum number of.
(72000, 0.20) Elements = 177288
(min. 118 Inclusions)

Table 5.3-2 Representative Volume elements specifications
E11 E22 E33 G12 V12 V23 V31

RVE1 5231 3715 3747 1503 0.3692 0.3803 0.2382
RVE2 5286 3708 3749 1520 0.3697 0.3817 0.2354
RVE3 4824 3709 3768 1603 0.3889 0.3615 0.2495
RVE4 5393 3716 3749 1483 0.3629 0.3860 0.2332
FE-Average 5184 3712 3753 1527 0.3727 0.3774 0.2391
Average
Deviation 2.78% 0.07% 0.16% 1.99% 1.74% 1.69% 1.75%
Table 5.3-3 Homogenized material parameters for partially oriented fiber reinforced
composite
Table 5.3-3 shows the results of numerical homogenization of four RVEs extracting
the effective orthotropic material parameters ( E11 , υ 12 , E 22 , υ 23 , E 33 , υ 31 and G12 ).
Average deviation percentage is calculated as per eqn. 4.4-1, showing no major

statistical significance and recorded a maximum of 2.78% for the longitudinal

Young’s modulus E11 .
5.4. FE-Modeling of fiber reinforced composites with a

single and multi layer orientation
In this section, RVE Type (3) as displayed in Fig. 5.1.1, a generally oriented fiber
reinforced FE-model is generated of inclusions’ volume fraction of 5% and an aspect
ratio of 20. This FE-model is generated with three layers of orientation where the
fibers of the outmost layers have the same orientation which differs from the one in
the middle as shown in Fig. 5.4.1.
Fig. 5.4.1 Multi-layered RVE for a fiber reinforced composite with general
fiber orientation

In reality, fibers usually have different orientation at different sections of the

composite due the flow profile during the injection molding process. Usually when
the fibers orientations are experimentally measured, they are calculated over the
thickness of the specimen in an averaging scheme. In this chapter a RVE with three
layers are built. The two outmost layers are with the same orientation while the
orientation of the middle layer differs. Further a RVE with a single layer of
orientation which is the average of the three layers as shown in Table 5.4-1 is
analyzed.
3-layer RVE 1-layer RVE

Layer-1 Layer-2 Layer-3 Layer-1
orientation_11 0.7875 0.3 0.7875 average → 0.625
orientation_12 0.04 -0.05 0.04 average → 0.01
Table 5.4-1 Orientation tensor components of a 3-layered and a
single layered RVE for a fiber reinforced composite
The specifications of the RVEs generated for the 3-layered and single-layered
models are described in Table: 5.4-2.

(3294 MPa, 0.345) (72000 MPa, 0.20)
Orientation tensor components

o As in Table 5.4-1
o inclusion_shape = cylinder o size_rve_x = 1


o inclusion_size 1-layer RVE o allow_interpenetration = no

0.7 o minimum_relative_distance = 0
o inclusion_size 3-layer RVE o (Fully embedded Inclusions)
0.33 minimum_relative_vol =1
o size_distribution = fixed o (Inclusions allocation)
o number_of_inclusions 1-layer RVE max_number_of_tests = 15000
74 o clustering = no
o number_of_inclusions 3-layer RVE o Periodic boundary conditions
266+229+266 = 761 o tensile perturbations
o Incl. volume_fraction = 5%
o Number of elements 3-layer RVE:
398441
o Number of elements 1-layer RVE:
216837
Table: 5.4-2 three-layer and single-layer RVEs Specifications
5500
Young's moduli in three directions [MPa]
3-layer FE-Model
5000 4697 1-layer FE-Model
4500 4266
4030 3975
4000 3820 3816
3500
3000
2500
2000
1500
1000
E11 E22 E33
Fig. 5.4.2 FE-model comparison of the homogenized effective Young’s

moduli in the three principle directions of a single and multi layer
orientation of a fiber reinforced composite

To calculate the respective material parameters, tensile perturbations in x, y, and z

directions are applied to the RVE with each time calculating the relevant
homogenized material properties as described in Section 2.10.1.2.
Results in Fig. 5.4.2 and Fig. 5.4.3 show that the E11 modulus of the multi-layer
RVE differs from the value predicted for the RVE with an averaged single layer
orientation. The difference in the stiffness or Young’s modulus (E11) of the 3-layer
RVE is approximately 10%.
0.440
3-layer FE-Model
Poisson ratio in three directions [-]
0.400 1-layer FE-Model

0.346 0.358
0.360 0.343 0.346
0.320 0.301
0.271
0.280
0.240
0.200
0.160
0.120
0.080
0.040
0.000
ν12 ν23 ν31
Fig. 5.4.3 FE-model comparison of the homogenized effective poisson ratio

in the three principle planes of a single and multi layer orientation of a
fiber reinforced composite

CHAPTER VI
6. Summary and Outlook
This chapter includes a summary of major conclusions and the future works
which can be based on this monograph
6.1. SUMMARY
6.1.1. 3D Boundary Conditions
Periodic and homogeneous boundary conditions developed in this work intended to

optimize their usage for the numerical simulation of microstructures. Regarding the
3D periodic boundary conditions, previous attempts were used for the same
purpose of homogenization but many obstacles faced the developers. For instance,
Charles L. Tucker III and Erwin Liang [27] in their publication [27] could not apply
multi-axial perturbations on the microstructure using their approach of periodic
boundary conditions. In addition, they had to have periodic geometry of the
microstructure and symmetrical mesh on the boundaries as it was the case of Xia
et al. [67]. These obstacles are bypassed by applying our approach in using the
‘dummy’ or control node concept in conjunction with an appropriate set of
equations and constraints on the boundaries. We were able to apply the load and
translate it to the microstructure while preserving the periodicity conditions.
The above combination of obstacles is solved in our 3D periodic boundary

conditions approach, i.e. any type of loading can be applied (uni-axial, multi-axial)
and on any microstructure (periodic, non periodic, symmetrical mesh on boundaries,
non symmetrical mesh, .. etc).
Comprehensive studies in CHAPTER IIΙ are done on the development and

verification of the homogeneous and periodic boundary conditions (HBC and PBC),
where studies showed that the numerical stability and the accuracy in satisfying
the periodicity conditions of the PBC are very much acceptable with no significant
errors on the overall homogenized effective material properties of the FE-model
(RVE). The PBC requirements and advantages are as follows,
CHAPTER VI - Summary and Outlook - 128 -

Properties
• No separation or overlap between the neighboring RVEs after deformation
of a periodic array representing the composite material, i.e. boundary
displacement continuity is preserved.
• Traction continuity is preserved between periodic surfaces.
• Sustaining a uni-axial stress state in case of unidirectional perturbations.
Advantages
• The whole simulation process of the micro-structure is managed through
a single control-node referred to as the ‘dummy-node’.
• Independent of the geometry of the micro-structure.
• All types of perturbations or loadings are applicable (uni-axial, Multi-
axial, thermal, thermo-mechanical,…)
• Periodic mesh on the boundaries is not a necessity, which allows easier
and more flexible built-up of the microstructures.
6.1.2. FE-Modeling of Particle Reinforced Composites
The FE-model or the representative volume element is generally seen as a volume of

a heterogeneous material that is sufficiently large to engulf all major heterogeneities
of the composite’s microstructure, and to be statistically representative of that
composite material.
Several major aspects had to be studied to affirm the compatibility of our

model with respect to the targeted material behavior of the macro-structure.
Boundary condition studies revealed that periodic boundary conditions are more
relevant and appropriate to use with the two cases of periodic geometries whether
edge-trimmed particles or fully-embedded. RVEs with PBC yielded softer results
than homogenous boundary conditions (HBC), and this is plausible due to the over
constrained conditions the HBC provide.

In addition, another study on the influence of the number of particles which has
been carried out can also be considered a study versus the size of the particles. The
volume fraction is fixed and all particles have same size, thus as number of
particles increases the size of particles decreases proportionally. The results showed
that as number of inclusions increases, more stable homogenized material
properties are obtained or minimal statistical dispersion (<<< 1%). This is plausible,
because as the number of inclusions in the RVE tends to infinity the heterogeneous
microstructure tends to homogeneity and the effect of the inclusions randomness in
the microstructure tends to zero. As the results show, a minimum of 40 spherical
inclusions is a good number to avoid undesired statistical errors. Previously, some
research was done on the influence of the size of the RVE on output results; for
example, (Zeman,2003) [68] reported that the transverse elastic behavior of
continuously reinforced composites can be satisfactorily described by unit cells
containing arrangements of 10 to 20 fibers. For the case of elastic statistically
isotropic composites with matrix and sphere-like particles, (Drugan and
Willis,1996)[69] estimated that for approximating the overall moduli with errors of
less than 5% or less than 1%, respectively, a non-periodic RVE with edge sizes of
approximately two or five inclusion diameters are sufficient for any volume fraction;
see also (Drugan,2000) [70]. Those researchers used the ratio between the cube
edge length “L” and the same size spheres’ diameter “D” and came up with a range
of 2 to 5. In our case the range of 10 to 60 same size particles is equivalent to range
of “L/D” between 3.3 and 6.0, but the less than 1% relative deviation was found
near and above the “L/D = 5.2” which is equivalent to approximately 40 same size
spherical particles inside a unit volume cubic RVE.
A statistical study is done for different inclusions’ volume fraction calculating

the overall homogenized effective material properties and comparing the FE-model
with the Mori-Tanaka’s and Lielens’ models. This study is also done on same-size,
fully embedded spherical particles RVEs Up to 30% inclusion’s volume fraction.
Both homogeneous and periodic boundary conditions (HBC and PBC) are used.
Results of RVEs with periodic and homogenous boundary conditions show that at
low volume fractions (<10%) the three models overlap in their representation of the
effective properties of the composite. While at higher volume fractions (>15%) they

differ rather little, but overall, Lielens model shows better results in comparison to
the FE-model. This allows concluding that regardless of the boundary conditions,
Lielens model is closer to the FE-model especially at higher volume fractions. A
similar study is carried out with the HBC and PBC but on non-fully embedded
inclusions, i.e. they are trimmed on the boundaries of the cubic RVE. It is
concluded that the use of PBC is suitable on periodic microstructures and HBC on
non-periodic microstructures, while the former generally yields softer results than
the latter.
Last but not least the comparison between experimental measurements of a

particle reinforced composite material with 17% inclusions’ volume fraction,
analytical models, and the FE-model has been made. The material properties of the
filler and the unfilled material (matrix) were measured and used as inputs for the
analytical models and the RVEs. Though knowing in advance that usually in such
composites, the material properties (MPs) measured for the unfilled-material may
not be accurately compared to the MPs of the same material in the reinforced state.
This means, experimentally it is not possible to separate the filler from the matrix
and characterize the matrix disconnectedly to identify the exact properties at the
given reinforced state. So it has to be prepared from scratch but with no fillers, and
this would yield some differences from the properties when it is in the reinforced
state. The results show that the FE-model gives the closest result to the
measurements, although the FE-model and Lielens’ model are of not much
difference for this material.
6.1.3. FE-Modeling of Fiber Reinforced Composites
6.1.3.1. Fully aligned fiber reinforced composite
Fully aligned fiber reinforced FE-model is statistically studied for the influence of
the number of inclusions on the effective material properties, and compared to
Mori-Tanaka and Lielens analytical models. The RVEs are consistent and have

constant inclusions’ volume fraction and aspect ratio, while the only variable is the
number of inclusions and their random distribution within the RVE. A sufficient or
minimum number of inclusions is reached in order to have a minimum dispersion
in the results. As it is shown in Fig. 5.2.6, the statistical dispersion in RVEs with up
to 20 inclusions is approximately 9% and is much bigger than that of RVEs with
more than 20 inclusions which have an acceptable range of dispersion of 3.94%. So
for a minimal influence of inclusions number on the effective MP, a minimum of 25
inclusions should be considered. Results show that most of the influence of the
inclusions number is on the E11 which is the stiffness in the direction of the
alignment of the fibers and generally on the longitudinal properties, while the
number of inclusions has a minimal influence on the transverse properties in a
fully aligned fiber reinforced composite.
The same model is also statistically studied for an inclusions’ volume fraction that
ranges from 5% to 20%, with an inclusion’s aspect ratio of 20. The RVEs have a
non-periodic geometry and edge-trimmed inclusions. Homogeneous boundary
conditions are applied and main stream averaging (MSA) homogenization method is
used to compute the five independent effective material parameters of the
transverse isotropic composite. Fig. 5.2.7 to Fig. 5.2.11, show that at low
inclusions’s volume fractions (<10%), the analytical and numerical models are
nearly overlapping, while up to the 20% volume fraction both analytical models
diverge but still in an acceptable range from our FE-model. This shows that for fully
aligned fibers up to 20% inclusions’ volume fraction, both analytical models and the
FE-model yield similar results that deviate from each other to a maximum of 3% at
higher volume fractions between 10%-20%. So for fully aligned fibers the averaging
approach used in the analytical models is reliable in comparison to the FE-model.
6.1.3.2. Partially oriented fiber reinforced composite
RVE Type (2) as displayed in Fig. 5.1.1, a partially oriented fiber reinforced FE-
model is generated and analyzed. The inclusions’ volume fraction is 7.75% and their
aspect ratio is 25. Partially oriented fibers, means that approximately 90% of the

fibers are aligned in a single direction. Results in Fig. 5.3.1 show a comparison
graph for the Young’s moduli in all directions but a difference in the x-direction
(E11) is noted between the MF and FE models where most of the fibers are aligned.
The results calculated using DigiMat-MF (Mean Field) based on Mori-Tanaka’s
analytical model is approximately 7.1% stiffer than our FE-model, while Young’s
moduli in the other directions (E22, E33) yielded similar results with a minor
difference not exceeding 1.2%. The difference in shear modulus G12 is 3.6%. These
results for partially oriented fiber reinforced composites show that the major
difference between the analytical model and the RVE is in the stiffness in the
direction where most of the fibers are aligned (x-direction). These results also
demonstrate that in a partially oriented fiber reinforced composites, the overall
material behavior can be considered as transverse isotropic. Orthotropic behavior is
not much evident in this model. If we compared the Young’s moduli E22 and E33 of
each model alone, for example in the FE-model they are 3956 MPa. and 4005 MPa
respectively, they give very close results proving that plane Y-Z is a plane of
symmetry of a transverse isotropic material. This is true, since orthotropy increases
as the fibers attain higher planar orientation which is not the case here.
6.1.3.3. Multi-layer fiber orientation FE-model
RVE Type (3) as displayed in Fig. 5.1.1, a generally oriented fiber reinforced FE-
model is generated of inclusions’ volume fraction of 5% and an aspect ratio of 20. A
three layer FE-model is compared to a single layer FE-model, see Fig. 5.4.1. The
fiber orientation tensor of the single layer RVE is calculated by taking the average of
the orientation tensors of the three layered RVE. This approach helps to check
whether it is convenient to model a muli-layer fiber orientation FE-model rather
than an averaged single layer fiber orientation model. In experiments, fibers are
measured through the thickness of the test sample and results for fiber orientation
are collected at different positions (layers). Most injection molded fiber reinforced
composites have several major zones of fiber orientation due to the flow profile, one
at the peripheries and another at the center of the flow. The Fe-model comparison
between 3-layered and single layered results showed a considerable difference of

10% in the value of E11 (longitudinal Young’s modulus), see Fig. 5.4.2. A multi-layer
fiber orientation modeling yields more realistic results and adds a significant
enhancement in predicting the effective material properties.
6.2. FUTURE-WORKS
Now that the micromechanical material FE-model is established, the next step
should be thorough investigations on the interface between the matrix and fillers,
such as debonding and crack initiation phenomena.
The search for suitable failure criteria is to be pursued through specific

experiments to be implemented in the FE-model. Furthermore, micromechanical
damage models ought to be investigated and realized. All the future experiments
and simulations will be focusing on the post yield phase of the composite material
behavior under loadings.
The suggested process is depicted in Fig. 6.2.1 and Fig. 6.2.2. The major goal
is to achieve a macro-scale model based on a micro-scale model that includes the
most prominent micromechanical influences on the quality and life time of the
composite which is the ultimate goal for various industries especially the industries
that deal with polymer composites, as the usage spectrum of sophisticated polymer
composites in industry is on the rise. This could be used with benefit for the design
of composites and the relative manufactured products.

Ghayath A. Al Kassem
ORIENTATION Future Works – Interactive Plan
FLOW CHART
Fig. 6.2.1
Literature Search
EXPERIMENTAL SIMULATION PHASES
Characterization of Fracture Energy Fracture Energy Characterization Formulation and Model: Fatigue Crack
the Matrix For the pure Matrix of the Interface 1) Implementation of Void Growth in the Bulk
of Composite Material
“ Undamaged State “ Elements
Fatigue Analysis Fatigue Crack Growth Fatigue Crack Growth Fatigue Analysis Cohesive Elements Model: Fatigue Crack
for the pure Matrix in the pure Matrix along the Interface 2) Between Solid Elements Growth along the
PHASE-I-
In Composite Material
FOR MODELLING
Interface
EXPERIMENTS AND BASICS
CHAPTER VI - Summary and Outlook

Micromechanics Simulation Micromechanics Simulation Micromechanics Simulation Micromechanics Simulation Micromechanics Simulation CRITERION FOR DAMAGE
with undamaged for composite with Matrix of Fatigue Crack Growth in of crack path in composites; of crack path in composites;
Matrix behavior represented by Composite Material Fracture via Fracture via Extracted from
phenomenological damage Cohesive Elements Void Elements Micromechanics Simulation
SIMULATIONS
mechanics model
PHASE-II-
MICROMECHANICS
CONSTITUTIVE MODEL Micromechanics Based Micromechanics Based Micromechanics Based Micromechanics Based
FOR COMPOSITE IN Damage Model for Damage Model for Damage Model for Damage Model for
UNDAMAGED STATE Composite, based on Composite, based on Composite, based on Composite, based on
phenomenological Damage fatigue crack growth model Cohesive elements Void Elements
MODELS
Model for Matrix

MACRO SCALE
PHASE-III-
Combination of
Combination of
APPLICATION OF APPLICATION OF
Combination of
MACROSCALE MACROSCALE
MODELS TO SAMPLE MODELS TO PARTS
SIMULATIONS
MACRO SCALE
PHASE-IV-
GEOMETRIES
Provided, life time data
available in-house
Argument for fatigue samples; Homogeneous

INVESTIGATION OF loading in the interior of the sample is represented
CORRELATION BETWEEN LIFE
TIME DATA AND RESULTS
MODELS
FROM MACROSCALE
PHASE-V-
ASSESMENT OF
SIMULATIONS
Orientation flow chart - Future and ongoing works (road-map)

- 135 -
- -1) Properties used throughout the simulation 2) To be Compared with the final results (Damage model)
Ghayath AL KASSEM
General Plan
GENERAL PLAN
Fig. 6.2.2
FLOW CHART
Another Micromechanics
Approach!!! Approach
(C) (D)
(A) (B)
Characterization of the phases Establishing a simple 3D
Characterization of the Literature Search in
(particles, matrix and interface) Representative Volume
new composite material Damage and
Element (RVE)
Fracture Mechanics
1- Characterization of the matrix:
CHAPTER VI - Summary and Outlook

1- The New Material properties: 1- Crack propagation a. “Undamaged state”.
- Determination of the Young’s modulus as function criteria - Information from literature and in-house knowledge on the - One particle in the
of temperature, tensile tests at CR/APP3 (in-house). - Through the matrix distinction between creep (irreversible deformation) and viscoelasticity center of a cube.
- Poisson’s ratio: DKI for optical strain into the interface (reversible deformation) for polymers, especially epoxies. - Size corresponding
measurements. around the particles. -Determination of Young’s modulus as a function of temperature: to the volume fracture
- Viscoelasticity: DMA, check current capacities of - Or only through the tensile tests at APP3 of the constituents
in-house, in case of restricted capacity go for --> matrix. - Poisson’s ratio: characterization of epoxy-based adhesives. DKI* (Matrix-Particle) in the
alternatives - Or only delamination for optical strain measurements. new material
in the interface. -Viscoelasticity: DMA*, check current capacities of in-house, in case - Periodic boundary
of restricted capacity go for alternatives --> alternatives. conditions.
b- Studying the reversible and irreversible deformation of the matrix.

2- Performing cyclic fatigue tests on new material
2- Defining damage in - Planning some basic experiments: load change experiments (step
samples
the micromechanics load), loading and unloading intervals, for viscoelasticity: original shape
- Strain-controlled fatigue tests at LBF *, considering
approach recovered, for creep: permanent deformation.
space parameters (temperature, frequency, R-value,
amplitude, sample number).
c- Performing cyclic fatigue tests on pure matrix specimens.
-Use Lemaitre-based damage model. Checking
- Strain-controlled fatigue tests at LBF, consider parameter space
TEM* capabilities at MPI* Stuttgart.
(temperature, frequency, R-value, amplitudes, sample number) GOAL
- Characterize damage mechanism, thinking about characterization
methods, checking TEM capabilities at MPI Stuttgart.
NO - Derive phenomenological
Achieved damage model from a
YES meso scale model.
2- Characterization of the interface: - Correlate life time data

a- Implementing fracture mechanics at the interface in modelling. with calculated and
- Test cohesive elements, check influence and behaviour. measured damage.
b- DCB (double cantilever beam) experiments between a pure matrix and pure particle
surfaces. To extract the cohesive properties and the crack criteria in normal direction.
*LBF, Fraunhofer-Institut für Betriebsfestigkeit und

Systemzuverlässigkeit - *TEM, Transmission Electron
General Plan flow chart - Future and ongoing works (road-map)

3- Characterization of the particles: properties taken from the literature Microscopy - *MPI, Max-Planck Institute - *DMA, Dynamic
- 136 -
Mechanical Analysis *DCB Double Cantilever Beam
 References
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MICROMECHANICAL MATERIAL MODELS for

POLYMER COMPOSITES THROUGH ADVANCED

Committee: Univ.-Prof. Dr.-Ing. Dieter Weichert

President: Univ.-Prof. Dr.-Ing. Dr.-Ing. E.h. Walter Michaeli

I would like to express my gratitude and appreciation to my advisors,

Univ. Prof. Dr.-Ing. Dieter Weichert (RWTH-Aachen), Dr.-Ing. Andre

Zimmermann and Dr.-Ing. Kurt Hornberger (Robert Bosch GmbH), for

their valuable suggestions, helpful guidance, and keen encouragement. I

contribution of Miss Melanie Leroy to this work throughout her internship

I would also like to express my deepest gratefulness to all my family

and inspiration for my success in life. Although thousands of miles away,

With love and respect,

In order to reduce laboratory and experiments expenses, one would try to

This work deals with the determination of macroscopic material properties of

Major Softwares and Tools: Abaqus (numerical simulation), DigiMat MF (mean-

Keywords: Micromechanics, FEM material modeling, fiber and particle reinforced

Anstatt intensive experimentelle Prüftätigkeiten zur Materialcharakterisier-

Die makroskopischen Eigenschaften von Kunststoff - Verbundwerkstoffen,

Haupt Softwares und Tools: Abaqus (numerical simulation), DigiMat MF (mean-

Keywords: Micromechanics, FEM material modeling, fiber and particle reinforced

CHAPTER IIΙ ............................................................................................................... 48

CHAPTER V ............................................................................................................. 106

CHAPTER VI ............................................................................................................ 127

 REFERENCES .............................................................................................. 137

Contemporary engineering tools and applications have been significantly improved

As illustrated in the following example, some concrete structures used in traffic

CHAPTER Ι - Introduction -9-

phenomena on the microscale. The description of the microstructural phenomena

Recently it is commonly accepted that numerical simulations of the microstructural

1.2. Theoretical Introduction

One of the foremost progresses in contemporary structural components is the

Fig. 1.2.1 Mixing a base matrix material with spherical particles

E (1) E (2) HOMOGENIZATION

Fig. 1.2.2. Effective material properties by homogenizing the heterogeneous

The usual approach is to compare a constitutive relation between averages, relating

L (1) >> L (2) >> L (3)

Fig. 1.2.3. The size requirements of a representative volume element

1.3. Micro-macro Conceptual Modeling

spatially variable elasticity tensor C . Generally, in order to demonstrate the

within a statistically representative volume element (RVE) of volume Ω . The

1.4. Historical Theoretical Background

Composite materials analysis is active for a considerable period of time; estimates

approximated the stress fields within the aggregate of polycrystalline material as

later on in the next chapter.

An effort to improve the Dilute Approximations is through ideas of self consistency

also exhibit problems, primarily due to mixing scales of information in a

1.5. Scope, framework and objectives

The framework is applied for various types of sphere, sphero-cylindrical and

• Build up of a micromechanical model (representative volume element) for

2. Homogenization Theories and Methods

In this chapter, micro-macro scaling or homogenization theory is presented.

2.1. Conceptual Background

Dealing with composite materials properties is an early interest in the science of

2.2. Preliminaries and Basic Equations

The inner product is generally defined as follows,

CHAPTER IΙ - Homogenization Theories and Methods - 20 -

Where δ ij is the Kronecker’s symbol

Hook’s elasticity operator is designated by C . In the isotropic case, it is given by:

C = 3κI vol + 2 µI dev 2.2-4

In a micro-macro-approach, at each macro-point x , we know the macro-strain ε (x )

and need to compute the macro-stress σ (x ) , or vice-versa. At micro-level, the

macro-point is viewed as the center of an RVE with domain ω and boundary ∂ω . It

CHAPTER IΙ - Homogenization Theories and Methods - 21 -