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Proc. of Int. Conf. on Structural and Civil Engineering 2012

Carbon Nanotubes Structure, Properties and

Modelling Aspects
Sindu B S1, Saptarshi Sasmal1, Smitha Gopinath1and Nagesh R Iyer1
1

CSIR-Structural Engineering Research Centre/ CSIR Campus, Taramani, Chennai, India

Email: {sindu, saptarshi, smithag, nriyer }@serc.res.in

Abstract Recent technological advancements to manipulate

materials in the nanometer scale has lead to the intense
research in nanotechnology. Owing to the superior
mechanical properties of Carbon Nanotubes (CNTs), research
has been initiated to use this nanomaterial by construction
industry. This paper describes the basic structure of CNTs, its
types, properties and various possible applications in
construction industry. Also, the unique structure of CNTs, its
types and chirality has been discussed in detail. A Finite
element analysis has been performed on a Single Walled
Nanotube (SWNT) to determine the Youngs modulus of CNT
by using a validated model in ANSYS software. The effect of
change in radius of the CNT on the Youngs modulus for two
different chiral tubes, viz., zigzag and armchair has been
studied. It is observed that the Youngs modulus of nanotube
of zigzag and armchair chirality had considerable effect for
tubes of radius less than 0.8nm. Further, when the radius of
CNT is greater than 0.8nm, the Youngs modulus did not vary
much with the change in the tube radius and its chirality.

studies have been carried out by researchers around the world

to determine its mechanical, chemical, electrical properties
and also to discover the potential areas for its application.
CNT has a range of applications from nanoscale electronics
to filler material in paints and plastic composites. But, its
potential application in construction industry has not been
fully explored. The Youngs modulus of CNT is of great
importance in order to use CNTs in construction industry.
There is no well established method to determine the Youngs
modulus of CNT. Theoretically and computationally
predicting the mechanical behavior of carbon nanotube and
its parametric study can help to reduce the scope, cost, and
time for the real experiments. For this purpose, a 3-D Finite
Element Model has been created in ANSYS and validated
and a parametric study has been carried out to determine the
influence of the tube radius on the Youngs modulus of CNT.
II. STRUCTURE OF CNT

Index Termsnanotechnology, carbon nanotubes, finite

element modelling

Carbon nanotube (CNT) is a cylindrical nanostructure

which could be thought of formed by rolling of a graphene
sheet. The radius of the nanotube ranges from 0.3nm - 100nm
and has a very high aspect ratio. CNT may be single walled
or multiwalled. Single Walled Nanotube (SWNT) is a single
sheet graphene rolled into a cylinder and Multi Walled
Nanotube (MWNT) has many layers of graphene sheet rolled
coaxially around a hollow core.
Carbon nanotubes can be specified by two different
parameters, viz., its length and chirality. Chirality of a carbon
nanotube is specified by the multipliers of two base vectors
in a chiral vector. A chiral vector is the one along which the
graphene sheet can be rolled to form a carbon nanotube.
Consider a graphene sheet as shown in Fig.1. The two
base vectors along two directions of the crystal lattice of
graphene sheet are
and . The chiral vector
can be
obtained by the summation of these two base vectors. Thus,
the chiral vector is given by equation

I. INTRODUCTION
Nanotechnology deals with the measurement and
characterization of the nano and microscale structure of
materials to better understand how this structure affects
macroscale properties and its performance (Nanoscience) and
the techniques of manipulation of the structure at the
nanometer scale to develop a new generation of tailored and
multifunctional materials (Nanoengineering). Concrete can
be nano-engineered by the incorporation of nanosized
building blocks to control material behavior and add novel
properties to it. Advances in the characterization of the
nanoscale structure of cement-based materials and in
computational materials science have provided scientists and
engineers with promising new tools to better understand and
engineer the structure of concrete and to improve concrete
performance and durability.
Much of the research has been done with nanoparticles
like nano-silica, nano -titanium oxide, nano-iron, nano-alumina,
nanoclay particles and Carbon Nanotubes (CNTs) to improve
the properties of cement concrete. It has been found that
CNTs are potential candidates for use as nanoreinforcements
in cement-based materials. Iijima [1] discovered the Carbon
Nanotubes (CNTs) while studying the carbon produced by
arc evaporation of graphite in the helium atmosphere using
High Resolution Transmission Electron Microscopy
(HRTEM). Since then, various experimental and theoretical
2012 ACEE
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=m +n
(1)
where m and n are the multipliers of the base vectors and
respectively. As per above discussion, the chirality of this
nanotube is (m,n).

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a)

Fig.1 Unit cell of (4,1) CNT

There is another vector called translational vector which is

perpendicular to chiral vector along the length of the
nanotube defined as
=

(2)

where,
=
b)

c)

Fig. 2 a) Zigzag and Armchair formed from graphene sheet

b) Zigzag CNT c) Armchair CNT

in which

Armchair CNT are metallic while all other CNTs are

semiconducting. Collins et. al [3] determined that the
electronic properties of CNTs are dependent on the chemical
environment to which it is exposed. The presence of air or
oxygen dramatically influences the electrical resistance and
thermoelectric power. This property can be used to use CNT
as sensitive chemical gas sensor.
CNTs exhibit extraordinary strength with modulus of
elasticity on the order of TPa and tensile strength in the
range of GPa. . Yu et al. [4] conducted tensile tests of MWNT
pulled by AFM tips and studied its behavior under Scanning
Electron Microscope (SEM) and determined that CNTs have
an average Youngs modulus around 1 TPa, a tensile strength
of 60 GPa, and an ultimate strain of 12%. Compared to steel,
CNTs have a modulus of elasticity approximately 5 times
higher, a tensile strength 100 times larger, can reach elastic
strain capacities 60 times greater than steel, and yet have a
specific gravity one sixth that of steel.
CNT also possess excellent thermal properties. Pop et al.
[6] found that the thermal conductance and the thermal
conductivity of SWNT as 2.4nWK -1 and 3500Wm -1K-1
respectively.

and d is the highest common divisor of (n,m).

and d is the highest common divisor of (n,m).
A rectangle bounded by vectors
and forms a unit
cell of a carbon nanotube.
There are two common types of nanotubes based on
the way the graphene sheet is rolled to form CNT; they are
zigzag and armchair as shown in Fig.2. If the chirality of
nanotube is (n,0), it is called zigzag nanotube and if it is (n,n),
it is called armchair nanotube.
Since the chiral vector is rolled to form a tube, the length
of the chiral vector is equal to the circumference of the
nanotube. The length of the chiral vector is given by,
(3)
where
is the carbon-carbon bond length in the graphene
sheet which is 1.421.
Hence, the diameter of the nanotube is given by,
(4)

IV. APPLICATIONS OF CNT

CNT has found its potential application to be used as a
filler material in plastic composites and paints. Due to its
superior electrical properties, it has found its application in
nanoelectronics. It can be used in transistors, logic gates,
integrated circuits and emitters in field effect displays.
Because of the superior mechanical properties, it has been
reported by Ruoff and Lorrents [5] that CNTs can be used as

III. ELECTRICAL, MECHANICAL AND THERMAL PROPERTIES OF

CNT
CNTs have unusual electronic, thermal and mechanical
properties. Louie [2] suggested that the electronic property
of CNT depends on its chirality and the tube diameter.
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studies to determine the mechanical properties of CNT are
numerous and advanced than experiments due to the
technological challenges in the nanosize materials. There are
two main classes of theoretical methods which include
atomistic methods and continuum mechanics based methods.
Atomistic based methods are computationally complex
because of the large number of atoms required to be handled
whereas the continuum mechanics based methods are being
commonly used. In this paper, a validated a 3-D Finite Element
Model created in ANSYS is used to determine the Youngs
modulus of zigzag and armchair CNTs and a parametric study
on the radius is also carried out.

a potential reinforcing material to develop composites of

desirable mechanical properties. Wagner et al. [7] examined
the stress induced fragmentation of MWNTs in polymer films
and determined that the interfacial shear stress was found to
be 500MPa and higher which implies that the interface stress
transfer efficiency was increased by one order higher than
the conventional fiber-based composites. Quain et al. [8]
dispersed MWNT in polystyrene homogeneously by
solution evaporation method and showed that 1% addition
of MWNT increased the tensile strength of the composite
by 36% - 42% and breaking stress by 25%. Ma et al. [9]
developed Carbon nanotube Silicon carbide composite
through hot press method. The three point bending and the
fracture toughness of the composite was found to increase
by 10% compared to the monolithic ceramic material

VI. NUMERICAL SIMULATION

A 3-D Finite Element Model has been created in ANSYS
in which nodes were placed in the location of carbon atoms
and the covalent bonds between the carbon atoms were
replaced by three dimensional BEAM 4 elements. BEAM 4
element has six degrees of freedom and is defined by two
nodes as well as its cross-sectional area, two moments of
inertia, two dimensions and material properties.
From classical mechanics, the stretching stiffness, KF and
the bending stiffness, KM of the beam are as follows:

V. APPLICATIONS OF CNT IN CONSTRUCTION INDUSTRY

The enhancement in the mechanical properties of
polymeric and ceramic composites made the researchers to
think about the use of CNT as reinforcments cement/concrete
composites. Li et al. [10] studied the mechanical behavior of
cement composites incorporating MWNT treated by H2SO4
and HNO3. The amount of CNT added was 0.5% by weight of
cement. The composite was cured for 28 days and the
compressive strength and flexural strength tests conducted
on the specimens showed an increase in 19% and 25% of the
respective strengths and also possessed the crack bridging
properties. The study on porosity and pore volume using
Mercury intrusion porosimetry showed that the use of CNT
has decreased the porosity of cement by 64% and also has
decreased its total pore volume.
Li et al. [11] studied the possibility of use of MWNT films
as strain sensors. MWNTs were prepared by filtration
techniques and were bonded onto the specimens using nonconductive adhesive. Conventional strain gages were fixed
on the specimen on the other side for comparison. The
specimen was subjected to uniaxial load - unload cycle.
Wheatstone bridge was connected to the MWNT to covert
the resistance changes to output voltage. It has been found
that the strain obtained by this method was proportional to
the applied strain. Dynamic tests carried out proved that
MWNTs were more efficient than the conventional strain
gauges indicating CNTs can be used potentially in Structural
Health Monitoring and in the vibration control of bridges.
Carpinteri and Pugno [12] introduced the concept of
super-bridges (kilometer long bridges suspended over
carbon nanotube cables). Their analysis shows that the
limiting main span length of the suspension bridges can be
increased by a facor of 3 if the suspension cables were made
of CNTs.
The Youngs modulus of CNT is of great importance for
developing a composite material by adding CNTs. Various
researchers carried out experimental studies based on
techniques using HRTEM, Scanning Electron Microscopy
(SEM) and Atomic Force Microscopy (AFM) to determine
the Youngs modulus of SWNTs and MWNTs. Theoretical
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KF =

(5)

KM =

(6)

Jalalahmadi and Naghdabadi (2007) used Morse potential in

which the bond angle bending potential term was included
by Belytschko et al (2002) which is given by
(7)

(8)
where Estretch is the bond energy due to stretching and the
Eangle is the bond energy due to bending. The parameters in
the above expression were changed to fit the Brenner
potential and are given below:
r0 = 1.39x10-10 m, De = 6.03105x10-19 Nm,
= 2.625x1010 m-1,
0 = 2.094 rad, k = 0.9x10-18 Nm/rad2, ksextic = 0.754 rad-4
Equation (8) is differentiated and the stretching and bending
stiffness are obtained as 854nN/nm and 0.9nN.nm/rad 2
respectively.
Jalalahmadi and Naghdabadi [13] used Morse potential in
which the parameters were changed to fit the Brenner
potential and obtained the effective bending and stretching
stiffness of the bond as 854nN/nm and 0.9nN.nm/rad 2
respectively. Using these values and assuming circular crosssection, the diameter and the Youngs modulus of the beam
element can be found as 0.1296 nm and 9.382TPa respectively.
Since the model is in linear regime, the strain energy, U of
the SWNT is given by
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U=

It can be seen from Table I that the Youngs modulus of the

SWNT obtained from Finite Element Modelling as mentioned
above agrees well with the results obtained by Jalalahmadi
and Naghdabadi [13].
A parametric study has been carried out to study the
effect of change in radius of the nanotube on the Youngs
modulus for two different chiral tubes, viz., zigzag (n, 0) and
armchair (n, n) was studied. The radius of the nanotube was
varied from 0.3nm to 3nm keeping the aspect ratio constant
equal to 6 in both the cases. The Youngs modulus of the
nanotube was plotted with respect to the tube radius for two
different chiral tubes which is shown in Fig. 4.

(9)

where is the stress, is the strain, E is the Youngs modulus,

L is the length of the nanotube and A is the area which is
equal to Dt in which D is the diameter and t is the thickness
of the tube. From this, the Youngs modulus of the nanotube
can be obtained as
E=

(10)

A Finite Element model of SWNT of particular diameter and

length with the properties as described above has been
generated in ANSYS software. It is fixed at one end and a
tensile strain is applied on the other end as shown in Fig.3.
The total strain energy, U of the SWNT is calculated by
summing up the strain energies of each beam element of the
generated model and the Youngs modulus is calculated using
the above expression.

Fig. 4 Youngs modulus vs radius of CNT

VII. RESULTS AND DISCUSSION

It is seen from the plot that the Youngs modulus of the
nanotube depends on the chirality of the tube. The Youngs
modulus of the zigzag nanotube is higher than that of armchair
nanotube of same radius. It is seen from the plot that the
tensile stiffness of zigzag nanotube was 13% greater than
armchair when the radius of the tube was 0.3nm. The difference
in tensile stiffness of both the tubes decreased gradually
upto the radius of 0.8nm. For nanotubes of radius greater
than 0.8nm, the difference in percentage of tensile stiffness
of CNT reduced to 0.7%, i.e, almost remained equal. This
shows that Youngs modulus of nanotubes of radius greater
than 0.8nm does not depend on the tube radius and its
chirality.

a)

ACKNOWLEDGMENT
b)
Fig. 3 Finite Element model of a) (10,0) and b) (7,7) CNT

This paper is being published under the kind permission

of the Director, CSIR-SERC.

TABLE I. COMPARISON O F Y OUNGS MODULUS OBTAINED BY J ALALAHMADI AND

NAGHDABADI [13] AND THAT OBTAINED IN THIS STUDY

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