MIDDLE EAST TECHNICAL UNIVERSITY (METU)

AEROSPACE ENGINEERING DEPARTMENT (AE)

TUBITAK 1001 PROJECT 115M550:

MULTISCALE MODELLING OF CARBON NANOTUBE REINFORCED

COMPOSITES MATERIALS

PROJECT REPORT 2, SEPTEMBER 2016

Ouzhan KOCA (METU - AE)

27 October 2016

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CONTENTS

1. MODELING C-C BONDS WITH STIFFNESS MATRIX..............................1

1.1. Purpose...........................................................................................................1
1.2. Finite Element Modeling................................................................................2
1.3. Conclusion......................................................................................................7
2. REFERENCES.....................................................................................................8

LIST OF FIGURES

Figure 1-1 Stiffness matrix of MATRIX27 element......................................................2

Figure 1-2 Deformation types of C bonds [1]...............................................................2

Figure 1-3: Evaluation of stiffness of linear spring from torsional spring [2]..............3

Figure 1-5: Boundary conditions for truss-spring armchair and zigzag graphene
model.............................................................................................................................4

Figure 1-6: Directional deformation of zigzag graphene sheet: a) truss element, b)

truss-spring elements.....................................................................................................4

Figure 1-7: Directional deformation of zigzag graphene sheet: a) truss element, b)

truss-spring elements.....................................................................................................5

Figure 1-8: Boundary conditions for beam models.......................................................6

Figure 1-9: Directional deformation of zigzag graphene sheet of beam model............6

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1 MODELING C-C BONDS WITH STIFFNESS MATRIX

1.1. Purpose

In previous reports spring-truss and beam modeling of graphene and CNT are
discussed. These modeling approaches focused on only stretching and bending
behaviors of the interested models. In this report effect of the 3 rd term of the force
field equation which represents dihedral angle torsion of C-C bond is investigated.

When C-C bonds are modeled with beam elements in finite element method the
dihedral torsional energy of the carbon bonds is represented by the torsional energy of
a single beam. However, torsion of a single C-C bond is physically not possible. The
torsion energy of carbon bonds is related to the energy due to the change of angle
between two C-C bonds which apart with a single C-C bond as can be seen Figure 1-
2. The spring-truss modeling is also not possible to model torsional behavior due to
no stiffness in rotation degrees of freedom. In other words, the beam and spring-truss
elements cannot simulate exact behavior of the atomic bonds. Therefore, in this study
an arbitrary element which is called MATRIX27 and whose geometry is undefined
but elastic, kinematic properties can be defined by stiffness, mass or damping
coefficients in matrix form. Firstly, a graphene sheet will be modeled as was studied
in the last report. It should be stated that, in previous studies graphene sheet
simulated under just tension loads. Assuming the effects of tension could not cause
torsional behaviors on C-C bonds, this study helps us to proof the effectiveness of
this modeling method for tensional loadings. The spring elements was used for
bending behavior of the C-C bond since only tensional degree of freedom is assigned
MATRIX27 behaves like truss element except its torsional stiffness. Stiffness matrix
of the element will be defined for just one rotational degree of freedom about the line
connecting two nodes of the element to simulate the dihedral torsional behavior.

The mechanical properties of the MATRIX27 elements to model C bonds should be

determined first. MATRIX27 element operates in the nodal coordinate system. If the
nodal coordinate system is not parallel to the global coordinate system we should use
a rotation matrix to get the values for different orientations. The matrix which

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dimension is 12 by 12, is assumed to relate two nodes with each one has 6 degrees of
freedom. Since stiffness matrix is symmetric, there should be 3 coefficients to define
stiffness terms for desired degrees of freedom and the others equal to 0.

Figure 1-1 Stiffness matrix of MATRIX27 element

1.2. Finite Element Modeling

Deformation types of the C bonds are given in Figure 1-2. As stated earlier, it is not
possible to simulate exact bending and torsional behaviors of the bonds with beam
elements. Using MATRIX27 and spring element would yield more realistic results.

Figure 1-2 Deformation types of C bonds [1]

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Modeling bond angle bending behavior of C bonds was discussed in previous work.
Linear spring elements were used to model bending behavior as shown in Figure 1-3.

Figure 1-3: Evaluation of stiffness of linear spring from torsional spring [2]

Stiffness of the linear spring was found as below,

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k b =1.73 10 N nm=173.53nN nm

Torsional force constant of C-C bond was given in first study which is also given
below,
7 1 1
k =2.78 10 N ra d =278 n N ra d

Since the elasticity modulus of C-C bond is known, stiffness of the element in
stretching direction can be calculated as below,
2
EA ( 0.0735 ) n m2
kr = =5488 GPa =655.45 nN nm
L 0.1421 nm

For armchair and zigzag chirality there are 3 types of orientation which are 0, 60
and 120. To calculate the stiffness values for new coordinates, a transformation
matrix is defined for 2 degrees of freedom of a single 2 node element as given in
Figure 1-4.

Figure 1-4: MATRIX27 schematic

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The transformation of the stiffness matrix is given as below,

[ K ' ]=[ T ]T [ K ] [ T ]

[ K ' ]= [
cos sin
sin cos
[K] ] [
cos sin
sin cos ]
C-C bonds in graphene sheet can be assumed as a 2D element. Therefore, a 2 by 2
transformation matrix should be adequate.

C1 , C1 3 and C58 coefficients should be defined for stiffness terms of ux

degree of freedom or stretching for 0 orientation which does not need any
transformation. All matrices contracted to 4x4 matrix for illustration. Stretching
stiffness matrix for 0 oriented element is,
1 1 2 2
ux uy ux uy
655.45 0 -655.45 0 u1x
0 0 0 u1y
655.45 0 u2x
0 u2y

Sample transformation matrix of stretching and torsional behavior for 60 orientation

is given below,

u1x u1y u2x u2y

0,43301 -
0,25 -0,25 u1x
3 0,43301
0,43301 -
0,75 -0,75 u1y
3 0,43301
- 0,43301 2
-0,25 0,25 ux
0,43301 3
- 0,43301
-0,75 0,75 u2y
0,43301 3
After transformation, the stiffness matrix for 60 oriented elements becomes,

u1x u1y u2x u2y

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 163 282,3243 -163 -282,324 u1x

489 -282,324 -489 u1y

163 282,3243 u2x

489 u2y

Figure 1-5 gives the details of the boundary conditions. To simulate a simple tension
test, the graphene sheet is fixed from one end in X and Z directions and a
displacement in -X direction is applied from the other end. This end is also
constrained in Z directions. One of the upper nodes at each end is fixed in Y direction
to prevent rigid body motions.

To see the chirality effects on results two different graphene sheets which have almost
same dimensions are modeled. One of the graphene sheets has a zigzag chirality and
the other one has an armchair chirality.

Figure 1-5: Boundary conditions for truss-spring armchair and zigzag graphene
model

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 a

Figure 1-6: Directional deformation of zigzag graphene sheet: a) truss element, b)

truss-spring elements

Figure 1-7: Directional deformation of zigzag graphene sheet: a) truss element, b)

truss-spring elements

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Same boundary conditions are also applied to the beam models at different chirality
which are given in Figure 1-8.

Figure 1-8: Boundary conditions for beam models

Figure 1-9: Directional deformation of zigzag graphene sheet of beam model

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The reaction forces are computed to obtain elastic modulus of graphene with two
different finite element models. We could use equivalent sheet as similar as
equivalent beam. Finite element results are given in Table 1.

Table 1: Finite element results

Dimensio Number of Number of Reaction
Model
ns elements Nodes Forces
8.67x2.7 14.349
Zigzag 4647 8975
Truss- 1 nN
Spring Armcha 2.84x8.6 15.496
4915 9995
ir 2 nN
8.67x2.7 11.013
Zigzag 1352 2296
1 nN
Beam
Armcha 2.84x8.6 12.225
1442 2436
ir 2 nN

In order to compute the elastic modulus the graphene can be considered as a

continuous sheet. Dimensions of the graphene that is used in the analyses are
8.66812.7073 nm and thickness of the graphene is assumed as the usual value of
0.34 nm. If simple Hookes law is written for a sheet which has rectangular cross
section, modulus of elasticity becomes

F l
E= = (1.1)
wt l

If we solve Eqn. (1.1) for E we find that the modulus of elasticity of graphene sheet at
different chiralities. The results are given in Table 2.

Table 2: Calculated modulus of elasticity results for different chiralities and models

Model Chirality Modulus of Elasticity

Zigzag 1.35 TPa
Truss-Spring
Armchair 1.38 TPa
Zigzag 1.035 TPa
Beam
Armchair 1.091 TPa

It could be found that in [3], modulus of elasticity changes %3 for the graphene sheet
according to width/length ratios between 0.185 and 3.027. The width/length ratio of

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the graphene sheet in present work is around 0.3. It could be assumed that modulus of
elasticity is independent from the width/length ratio in mentioned region.
Comparisons of present work with literature are presented in Table 3.

Table 3: Modulus of elasticity of graphene sheet

Present Present Present Present Meo and Li and Ba Lu and Hu

Truss- Beam Truss-Spring Beam Rossi [4] Chou [5] o et [3]
Spring Armchai Zigzag al
Zigzag
r [6]
E (TPa)

1.09(6.9 1.035(1.5 0.9445(7.4 1.05(2.9 1.0 1.192(16.9

1.38(35.3%) 1.35(32.4%)
%) %) %) %) 21 %)

1.3. Conclusion
As can be seen in Table 3, modulus of elasticity results which is modeled with beam
elements are in better agreement with experimental value. It is stated that in [], truss-
spring models tends to create stiffer structure. One of the reasons of this stiffness
could be not using nonlinear spring instead of linear spring elements which cause
creating more stiffness even when the deformation of spring is beyond the nominal
value.

2 REFERENCES

[1] K.I. Tserpes, P. Papanikos, Composites Part B, p. 468, 2005.

[2] P. A. K. N. K. A. G.I. Giannopolus, "Evaluation of the effective mechanical
properties of single walled carbon nanotubes using a spring based finite element
approach," Computational Material Science, pp. 561-569, Aug. 2007.
[3] Z. H. Xiaoxing Lu, "Mechanical property evaluation of single-walled carbon
nanotubes by finite element modeling," pp. 1902-1913, Feb. 2012.
[4] M. R. M. Meo, "A molecular-mechanics based finite element model for strength
prediction of single wall carbon nanotubes," Material Science and Engineering,
pp. 170-177, Nov. 2016.
[5] T.-W. C. Chunyu Li, "A structural mechanics approach for the analysis of carbon
nanotubes," Internatiol Journal of Solids and Structures, pp. 2487-2499, Mar.
2003.
[6] Z. C. W. Bao WX, "Simulation of Young's modulus of single wall carbon

1 Experimental value, percentage differences are given in parenthesis with respect to

following formula; (value of the model-experimental value)/experimental value
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nanotubes by molecular dynamics," Physic B, pp. 156-163, 2004.

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