Meccanica (2010) 45: 4351

DOI 10.1007/s11012-009-9222-2

A structural mechanics approach for predicting

the mechanical properties of carbon nanotubes
H. Wan F. Delale

Received: 13 August 2008 / Accepted: 1 May 2009 / Published online: 26 May 2009
Springer Science+Business Media B.V. 2009

Abstract Based on molecular mechanics, a structural

mechanics model of carbon nanotubes (CNTs) was developed with special consideration given to the bending stiffness of the graphite layer. The potentials associated with the atomic interactions within a CNT
were evaluated by the strain energies of beam elements which serve as structural substitutions of covalent bonds in a CNT. In contrast to the original
model developed by Li and Chou (Int. J. Solids Struct.
40(10):24872499, 2003), in the current model the
out-of-plane deformation (inversion) of the bond was
distinguished from the in-plane deformation by considering a rectangular cross-section for the beam element. Consequently, the model is able to study problems where the effect of local bending of the graphite
layer in a carbon nanotube is significant. A closedform solution of the sectional properties of the beam
element was derived analytically. The model was verified through the analysis of rolling a graphite sheet into
a carbon nanotube. Using the present model, the buckling behavior of nanotubes under bending is simulated.
The predicted critical bending angle agrees well with
molecular dynamics simulations.

H. Wan F. Delale ()

Department of Mechanical Engineering, The City College
of New York, 138th Street and Convent Avenue,
New York, NY 10031, USA
e-mail: delale@ccny.cuny.edu

Keywords Carbon nanotubes Mechanical

properties Youngs modulus Bending stiffness
Buckling

1 Introduction
For more than a decade carbon nanotubes (CNTs) have
been studied extensively, both experimentally and theoretically due to their unique combinations of mechanical, electrical, thermal, optical, and chemical properties. Beside atomistic simulations (including molecular dynamics (MD), tight-binding based approaches,
and first principles of quantum mechanics), a few continuum mechanics models have also been developed
to study the mechanical behavior of CNTs [29]. In
[24] carbon nanotubes were modeled as thin cylindrical shells or beams [24] with effective thicknesses
defined to derive material properties such as Youngs
modulus, shear modulus and bending stiffness. Approaches between continuum mechanics and molecular mechanics (MM) have also been developed. Based
on molecular mechanics, the energies of a CNT undergoing mechanical deformation can be described as
functions of deformations of covalent bonds. These solutions can be divided into two groups: analytical solutions [57] and numerical solutions including finite
element simulations [1, 8, 9]. One of the benefits of finite element method is that, by substituting the carbon
nanotube with an equivalent structural assembly, not

44

Meccanica (2010) 45: 4351

Fig. 1 Inter-atomic interactions in molecular mechanics [1]

only the effective mechanical properties (such Youngs

modulus, shear modulus) of CNTs can be studied, but
also the mechanical behavior of CNTs under various
loads can be simulated. For example, Li and Chou simulated the buckling behavior of CNTs under compressive load [10] and the deformation of clamped CNTs
in tensile tests [11]. However, the bending stiffness of
the graphite layer in a CNT (which is related to the
bond inversion) was not taken into account in both
the truss model [8] and the beam model [1]. Therefore, their applications are restricted to situations in
which the deformation of the tube is uniform and the
local bending of the graphite layer is insignificant. For
problems such as buckling of a tube, the local bending of the tube is the major energy release mechanism.
Therefore, a modified model is needed in order to consider the bond inversion and include the bending resistance of the graphite layer in a CNT as revealed by
various molecular dynamics simulations [12].
In this paper, a modified structural model which
includes the bond inversion energy is developed.
A closed-form solution for the sectional properties of
the beam element is analytically derived. The bending
stiffness of the graphite sheet is simulated to verify the
model. Also as an application of the model the buckling behavior of a nanotube under bending is simulated.

2 Modified structural mechanics model of CNTs

2.1 Structural mechanics model based on molecular
mechanics
The structural mechanics approach developed in [1]
is summarized here. The key strategy of the approach
is to establish an energy equivalence relationship between the molecular potential of the CNT and the
strain energy of a substituting structural assembly. In
general, the total potential of the system can be expressed as the sum of the individual energy terms as,
E = E + E + E + E + EVDW + EEL

(1)

where E , E , E , and E are potentials associated

with bond-stretching, angle-variation, inversion and
torsion, respectively (Fig. 1). EVDW and EEL , are potentials associated with van der Waals and electrostatic
interactions (both are also termed as non-bond interactions). For covalent systems, the main contributions to
the total steric energy come from the first four terms
while the non-bond interaction potentials can be neglected. Therefore, the systems energy is reduced to:
E = E + E + E + E

(2)

A wealth of literature is available to determine the

reasonable functional forms of these potential energy

Meccanica (2010) 45: 4351

45

Fig. 2 Tension, bending and torsion of a beam element [1]

terms. Various functional forms may be used depending on the particular material and the loading conditions under consideration. For convenience, the energy
terms are represented by harmonic functions,
1 
E =
kr (ri )2 ,
2

(3a)

1 
k (i )2 ,
2

(3b)

1 
k (i )2 ,
2

(3c)

1 
k (i )2
2

(3d)

bonds

E =

angles

E =

bonds

E =

bonds

In the above expressions ri is the elongation of bond

i and kr is referred to as the force constant associated
with bond stretching; i and k are the variance of
angle and the associated force constant for bending;
i is the inversion angle and k is referred to as the
force constant associated with bond inversion; i is
the twist angle and k is the force constant associated
with bond torsion.
According to the structural mechanics approach developed by Li and Chou [1], the covalent bonds between two nearest-neighboring carbon atoms are substituted by load-bearing beam elements whereas individual carbon atoms act as the joint of the beam
(Fig. 2). The energy equivalency relationship between
strain energy of beam elements and the potential of
the covalent bonds can be established. According to
the theory of structural mechanics, the strain energies
of a uniform beam subjected to axial force N , bending
moment M and torque T can be expressed in terms of
deformations as:
1 EA
(L)2 ,
2 L
1 EI
(2)2
U2 =
2 L
U1 =

(4a)
(4b)

and
U3 =

1 GJ
()2
2 L

(4c)

where E, G are the Youngs modulus and shear modulus of the beam element. A, I, J are the cross-sectional
area, moment of inertia and polar moment of inertia
of the cross-section, respectively. L is the length of
the beam element and equals to the lattice constant
(L = aCC = 0.142 nm). L,  and  are the
axial deformation under stretching, the rotational angle under bending, and the relative rotation between
the ends of the beam element under torsion. The inversion potential can not be explicitly described for a
single beam member and is neglected in Li and Chous
model [1]. Comparing (3a, b, c) and (4a, b, c), a direct
relationship between the structural mechanics parameters EA, EI and GJ and the molecular mechanics parameters kr , k , k can be deduced as follows:
EA
= kr ,
L
EI
= k ,
L
GJ
= k
L

(5a)
(5b)
(5c)

As long as the force constants kr , k , k are known,

the stiffness constants EA, EI, GJ can be readily determined. For convenience, in [1] a circular section of
diameter (d) is assumed for each beam member. As a
result, the sectional properties E, G, I, J, d, A can be
obtained by solving a set of close-formed equations as
follows. Expressing A, I, J in terms of d:
A = d 2 /4,

I = I = I = d 4 /64,

J = d 4 /32
and using (5a, b, c), the following is obtained:

16k
,
d=
kr

(6)

(7a)

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Meccanica (2010) 45: 4351

k
,
kr
 
k 2
,
I=
4 kr
A=

(7b)
(7c)

E=

kr2 aCC
,
4k

(7d)

G=

k kr2 aCC
8k2

(7e)

2.2 Modified structural mechanics model

Since the potential associated with bond inversion is
neglected in the above approach [1], the bending resistance for the graphite layer of a CNT can not be
appropriately addressed. In fact, as it will be shown
later in the paper, the bending stiffness calculated from
the sectional properties of the beam element used in
[1] is almost twice of the actual value. Also according to atomistic simulations [1620] and other analyses [4, 5, 22], it appears that the CNT wall is very
soft in resisting bending deformation. To describe
the bending stiffness of CNTs by the continuum expression (De = ECNT t 3 /12(1 2 ), where E, t, are
the Youngs modulus, thickness and Poissons ratio of
the CNT wall), one has to use a special set of (ECNT , t)
with typical values of (4.75.5 TPa, 0.0660.089 nm)
as suggested in the literature [3, 1315]. Note that a
different set of (ECNT , t) is used in describing the axial stiffness of the tube, typically (1 TPa, 0.34 nm).
In the present work, the beam model developed by
Li and Chou is modified such that the circular crosssection of the beam element is replaced by a rectangular section. The potential associated with bond inversion is taken into account indirectly since the bond
inversion in a CNT can not be directly described for
a single beam element. The strain energy of rolling a
graphite sheet into a nanotube is derived and compared
to results from atomistic simulations. Consequently, a
closed-form solution of the sectional properties of the
beam element is obtained.
For a rectangular cross-section (Fig. 3), the crosssectional area A, moments of inertia (I , and I ) and
the polar moment of inertia (J ) of the beam element
can be expressed as functions of the rectangular dimensions (b, h):
A = bh,

I =

J = I + I

1 3
b h,
12

I =

1 3
bh ,
12

Fig. 3 A modified structural mechanics model of SWNT

The correlations of energies associated with bond

stretching, bending and torsion are then rewritten as,
EA
= kr ,
aCC

(9a)

EI
= k ,
aCC

(9b)

G(I + I )
= k
aCC

(9c)

Since the contribution of torsional energy is not significant (as also pointed out in [1]), and the value of
the torsional force constant k is not well determined
from MD simulations, in the present model the torsional energy (9c) is neglected. Instead, we assume
the Poissons ration () of the beam element to be
0.3 and the shear modulus can then be obtained as
G = E/2(1 + ). Thus, we need an additional equation to determine the three unknowns b, h and E.
The out-of-plane moment of inertia (I ) is derived
from the equivalent strain energy (obtained from the
structural model) of rolling a graphite layer and the
rolling energy computed from atomistic simulations.
For convenience, symmetric cases are considered, resulting in an analytical solution for I . By rolling a
graphite sheet along symmetric direction, an armchair
or zigzag carbon nanotube can be obtained. In the following, these two cases are analyzed.
2.2.1 Armchair nanotube (n, n)

(8)

When rolling the graphite into an armchair nanotube,

it is assumed that only the inclined bonds and the

Meccanica (2010) 45: 4351

47

Fig. 4 Illustration of rolling a graphite sheet into armchair and zigzag CNTs

transverse bonds (perpendicular to the tube axis)

(Fig. 4) contribute to the bending resistance. Bonds in
other orientations are not bent since they are parallel to
the axis of rolling. Therefore, the total strain energy is
the sum of strain energies of bending of inclined and
transverse bonds. If the number of inclined bonds in
an armchair nanotube (n, n) is denoted as , then the
number of transverse bonds (perpendicular to the tube
axis) is /2. The total number of carbon atoms in the
tube is,
N = + 2n

(10)

From structural mechanics, the strain energy of a single transverse bond subject to bending moment M is

uo2 =

aCC

2EI aCC
M2
dl =
2
2EI
dCNT

(11)

where, E is the Youngs modulus of the beam element.

The strain energy due to pure bending for a single inclined bond is

uo1 =
0

aCC

EI aCC
(M/2)2
dl =
2
2EI
2dCNT

(12)

Then, the total energy per atom can be calculated as:

=
Ubend

EI aCC
2EI aCC
+
2
2
2
dCNT
2dCNT

3 EI aCC


N
(13)

2 ( + 2n)
2dCNT

For a very long tube  n, and the strain energy per

atom due to the rolling of a graphite layer can be approximated as,

Ubend
=

3EI aCC

(14)

2
2dCNT

This is in agreement with atomistic simulations where

2 )
the strain energy per atom is proportional to (1/dCNT
[1620]. The values of energy per atom are available
from atomic simulations (although there are slight differences among different simulations) for a wide range
of nanotubes with different diameters.

2 , then
as U bend /dCNT
If we denote the value Ubend

Ubend
=

3EI aCC
2
2dCNT

U bend
2
dCNT

(15)

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Meccanica (2010) 45: 4351

Table 1 The sectional properties of the modified beam model

b = 0.127 nm
I

h = 0.086 nm

= 6.732 106

nm4

E = 8476.836 GPa

A = 0.011 nm2

= 1.468 105

nm4

G = 3260.322 GPa

Thus,

= 0.3

2.2.3 Sectional properties of the modified beam

model

EI =

2U bend
3aCC

(16)

Using (5a), (8) and (16) we obtain:


8U bend
h=
2
aCC
kr

(17)

Using (8), (9b) and (17), the sectional properties of the

beam can be calculated. The results are summarized in
Table 1.
2.2.4 Bending stiffness of the graphite layer

Using the results of [16] for a (4, 4) SWNT,

2
U bend /dCNT
= 0.26 eV (or 0.0417 nN nm) where
dCNT = 0.542 nm, we obtain h = 0.086 nm.

The effective bending stiffness of a SWNT shell can

also be expressed as function of the sectional properties of the beam element. For a cylindrical thin shell
rolled up from a plate, the strain energy is,

2.2.2 Zigzag nanotube (n, 0)

U = 2De L/d

Following the process used for armchair nanotubes,

the same result of I can be found for zigzag nanotubes. Assuming the number of inclined bonds is ,
then the total number of atoms in a zigzag tube is,

where, L, d are the length and diameter of the cylindrical shell. De is the effective bending stiffness of the
shell. If a graphite sheet is assumed to be a continuum
plate and the CNT is assumed to be a cylindrical thin
shell, then the strain energy per atom can be expressed
as,

3
N = n
4

(18)

The bending strain energy of a single inclined bond

can be expressed as a function of the tube diameter
dCNT as,
uo =

3EI aCC

(19)

2
2dCNT

The total strain energy per atom is then calculated

as

Ubend

3EI aCC
2
2dCNT

3EI aCC

(20)
N= 
2
2 34 n dCNT

For a very long tube,  n, and (20) becomes,

Ubend
=

3EI aCC
2
2dCNT

(21)

This result is the same as that obtained for an armchair nanotube in (14). Thus the same value is obtained
for h.

U0 =

2De LCNT
N dCNT

(22)

(23)

For example for a (n, n) armchair tube

of length LCNT
the number of atoms is 4nLCNT /( 3aCC ). Noting
that dCNT = 3aCC n/ , then (23) can be rewritten as,

3 3De aCC
U0 =
(24)
2
2dCNT
Comparing (24) with MD simulation results [16], we
obtain De = 1.46 eV. This is in close agreement with
the result in [5] where De = 1.395 eV.
Also comparing (24) with (14), we obtain,

(25)
De = EI / 3
which relates the effective bending stiffness of the
graphite with the bending stiffness of the beam element in the present model.
It is noted that the same conclusion can be drawn
for zigzag nanotubes.

Meccanica (2010) 45: 4351

49

Table 2 Comparison of the rolling energy per atom obtained from MD simulation and the current FE calculations
Tube

(3, 3)

dCNT (nm)

0.407

Rolling energy per atom (eV)

Ref. [17]

Ref. [16]

Ref. [18]

Ref. [19]

Ref. [20]

FEA (present)

FEA (Original)

0.442

0.441

0.703

(6, 0)

0.47

0.33

0.342

0.545

(4, 4)

0.543

0.265

0.26

0.26

0.275

0.261

0.416

(7, 0)

0.548

0.26

0.27

0.258

0.411

(8, 0)

0.626

0.19

0.187

0.298

(5, 5)

0.678

0.17

0.162

(9, 0)

0.705

0.14

0.159

(10, 0)

0.783

0.128

(6, 6)

0.814

0.12

(8, 4)

0.829

(7, 7)

0.949

0.08

(8, 8)

1.085

(15, 0)

1.174

0.17

0.271

0.157

0.250

0.138

0.126

0.201

0.113

0.117

0.186

0.12

0.113

0.18

0.086

0.137

0.069

0.0613

0.075

0.064

0.102

0.057

0.056

0.089

2.2.5 FEM verification of the model

The present model can then be used to predict the effective mechanical properties such as Youngs modulus (ECNT ) and shear modulus (GCNT ) of CNTs. The
results are not repeated here since they are in agreement with those obtained by Li and Chou [1]. It is
found that the modifications introduced in the present
model do not have any significant effect on the predictions of ECNT and GCNT of CNTs, because these
properties depend only on the in-plane stiffness of the
graphite sheet. However, in case of bending the results
obtained using the current modified model are significantly different. To illustrate this, in what follows the
bending behavior of a graphite sheet is simulated.
First, the rolling energy per atom is computed by finite element analysis (FEA) using the modified beam
model with the sectional properties listed in Table 1.
In the literature, the rolling energy for different types
of nanotubes have been computed using MD simulations. The results from the original model, the current modified beam model and MD simulations are
given in Table 2. It is seen that the FEA results using
the present model agree very well with the atomistic
computations. However, using the sectional properties
given by Li and Chou [1], the calculated rolling energy per atom is about twice of that obtained using the
modified model. Therefore, one may conclude that, in
cases where the bending deformation is dominant, the

current modified beam model gives more accurate results for the predicted mechanical properties of CNTs.

3 Buckling of CNTs under bending

As an application, the modified model is also used to
study the buckling behavior of CNTs under bending.
In order to compare the results with molecular dynamics simulation performed in [21], the same nanotube
is studied. As shown in Fig. 5, a 7.53 nm long zigzag
nanotube (17, 0) is constructed with beam elements of
modified sectional properties (Table 1). Displacement
boundary conditions are applied on the atoms at the
end rings in such a way that atoms at both ends remain
circular and in a plane perpendicular to the deformed
axis throughout the deformation. The length of the deformed tube axis remains unchanged and its curvature
is essentially uniform. Atoms on the left end are fixed
and those on the right end ring are rotated by a certain
angle ( ) while their radial displacements are fixed to
preserve the circular shape of the cross-section. During the simulation, the bending angle is increased by
small increments chosen by the program to accurately
simulate the large rotation problem.
The strain energy as a function of the bending angle
( ) is plotted in Fig. 6. As shown in the figure, as increases initially the strain energy scales with 2 . Once
buckling is triggered at a critical bending angle (cr ),

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Meccanica (2010) 45: 4351

Fig. 5 Bending buckling of a 7.53 nm long (17, 0) CNT

the strain energy decreases abruptly. From the simulation, the critical angle is found to be cr = 22.32. The
result agrees very well with the MD simulation result
of 24 reported in [21].
The simulation result using the sectional properties
from the original model [1] is also plotted in Fig. 6.
In that case, cr is found to be 45.28, which is about
twice the value obtained from the current prediction
and the MD simulation. Thus, it can be concluded that
the modified model can be used to study the buckling
behavior of CNTs.

4 Conclusions
In the present work, a structural mechanics model of
CNTs was developed based on molecular mechanics.
The model proposed by Li and Chou [1] is modified
by taking into account the bending stiffness of the
graphite layer of the CNT. The out-of-plane deformation (inversion) of the bond is included by considering
a rectangular cross-section for the beam element. Consequently, the model was able to study problems where
local bending of the graphite layer in a CNT can not
be neglected. A closed-form solution of the sectional
properties of the beam element was analytically derived. The model was verified through simulation of
rolling a graphite sheet into a CNT and comparing the
results with those obtained from atomistic simulations.
Using the present model, the buckling behavior of a
CNT under bending was simulated. The predicted critical bending angle agrees well with molecular dynamics simulation [21].

Fig. 6 Strain energy as a function of the bending angle

The present model, as a complement of the structural mechanics model developed by Li and Chou [1],
can be implemented to simulate the mechanical behavior of CNTs under various load conditions. With the
help of finite element analysis, the current approach is
faster than atomistic simulations. Therefore it can be
used to simulate problems involving a large number of
atoms. In addition, it can easily be extended to modeling of multi-walled nanotubes (MWNTs), since the
non-bond interactions (van der Waals) can be modeled
by non-linear spring elements.
Acknowledgement This work was supported by PSC-CUNY
Grant No.: 69113 00-38.

Meccanica (2010) 45: 4351

51

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