Composites: Part B 36 (2005) 468477 www.elsevier.

com/locate/compositesb

Finite element modeling of single-walled carbon nanotubes

K.I. Tserpesa, P. Papanikosa,b,*
Department of Rural and Surveying Engineering, National Technical University of Athens, Zografou Campus, 9 Iroon Polytechniou St., Athens 15780, Greece b Department of Product and Systems Design Engineering, University of the Aegean, Ermoupolis, Syros 84100, Greece Received 30 August 2004; accepted 17 October 2004 Available online 2 March 2005
a

Abstract A three-dimensional nite element (FE) model for armchair, zigzag and chiral single-walled carbon nanotubes (SWCNTs) is proposed. The model development is based on the assumption that carbon nanotubes, when subjected to loading, behave like space-frame structures. The bonds between carbon atoms are considered as connecting load-carrying members, while the carbon atoms as joints of the members. To create the FE models, nodes are placed at the locations of carbon atoms and the bonds between them are modeled using three-dimensional elastic beam elements. The elastic moduli of beam elements are determined by using a linkage between molecular and continuum mechanics. In order to evaluate the FE model and demonstrate its performance, the inuence of tube wall thickness, diameter and chirality on the elastic moduli (Youngs modulus and shear modulus) of SWCNTs is investigated. The investigation includes armchair, zigzag and chiral SWCNTs. It is found that the choice of wall thickness signicantly affects the calculation of Youngs modulus. For the values of wall thickness used in the literature, the obtained values of Youngs modulus agree very well with the corresponding theoretical results and many experimental measurements. Dependence of elastic moduli to diameter and chirality of the nanotubes is also obtained. With increased tube diameter, the elastic moduli of the SWCNTs increase. The Youngs modulus of chiral SWCNTs is found to be larger than that of armchair and zigzag SWCNTs. The presented results demonstrate that the proposed FE model may provide a valuable tool for studying the mechanical behavior of carbon nanotubes and their integration in nano-composites. q 2005 Elsevier Ltd. All rights reserved.
Keywords: A. Nano-structures; B. Mechanical properties; C. Finite element analysis (FEA); Carbon nanotubes

1. Introduction In the past decade, signicant progress has been achieved in the area of nano-engineering. One of the specic elds, in which systematic research has been conducted, is the development of nano-composites. Since their discovery in 1991 by Iijima [1], carbon nanotubes (CNTs) have received great attention in terms of measurement of fundamental properties and potential applications. This is mainly due to their extraordinary physical (mechanical, thermal and electrical) properties as revealed from both theoretical and experimental studies. CNTs exhibit exceptionally high stiffness, strength and resilience. As a consequence, they
* Corresponding author. Address: Department of Product and Systems Design Engineering, University of the Aegean, Ermoupolis, Syros 84100, Greece. Tel.: C30 2103616344; fax: C30 2281097109. E-mail address: ppap@syros.aegean.gr (P. Papanikos).

1359-8368/$ - see front matter q 2005 Elsevier Ltd. All rights reserved. doi:10.1016/j.compositesb.2004.10.003

may provide the ideal reinforcing material for a new class of nano-composites [2,3]. It has been demonstrated [4] that with only 1% (by weight of matrix) of CNTs added in matrix material, the stiffness of the resulting composite lm can increase by 3642%, while the tensile strength by 25%. Recent investigations [3,4] have shown that CNTs when aligned perpendiculars to cracks are able to slow down the crack growth by bridging up the crack faces. Although CNTs can be used as conventional carbon bers to reinforce polymer matrix in order to form advanced nano-composites, they may be also used to improve the out-of-plane and interlaminar properties of current advanced composite structures [3]. The potential use of CNTs as reinforcing materials in nano-composites has originated the need to explore their exact mechanical properties, assess their deformation under mechanical loading and, as a subsequent step, identify the possible failure mechanisms that may appear. The characterization of CNTs is more complex than that of conventional materials due to the dependence of their mechanical properties on size and nano-structure.

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Noticeable progress has been accomplished in this area in the last few years. Two very useful critical reviews describing this progress can be found in Refs. [5,6]. Both experimental and theoretical approaches have been adopted. Since direct experimental measurements are impractical due to the very small size of CNTs, the theoretical approaches provide good alternative. The theoretical approaches followed can be divided into two main categories: the atomistic approaches and the continuum mechanics approaches. The atomistic approaches include classical molecular dynamics (representative works: Refs. [7,8]), tight-binding molecular dynamics (representative work: Ref. [9]) and density functional theory (representative work: Ref. [10]). Although these approaches can be used to deal with any problem associated with molecular or atomic motions, their huge computational tasks bound their application to problems with small number of molecules or atoms. Therefore, their application to CNTs is practical only for single-walled carbon nanotubes (SWCNTs) with small number of atoms. The continuum mechanics approaches mainly involve classical continuum mechanics (representative works: Refs. [11,12]) and continuum shell modeling (representative works: Refs. [1315]). The advantage of continuum shell modeling is that can be used to calculate both static and dynamic properties of CNTs. However, as it simulates CNTs with shells, it neglects their atomic characteristics, eliminating in that way any possible effect that may have on the mechanical behavior of CNTs. Another disadvantage of continuum shell modeling is that it does not consider the interatomic forces. It is therefore obvious that there is a need for the development of new modeling techniques able to accurately calculate the mechanical behavior of both SWCNTs and multi-walled carbon nanotubes (MWCNTs) (generally, of atomic systems with many atoms) by taking into account their atomic characteristics, in affordable computational times. It is also necessary for the techniques to be able not only to simulate the behavior of CNTs as entities but their effectiveness as load-bearing members as well. Given the potentialities of continuum mechanics approaches, it is a challenge to investigate if and under which assumptions they can be used to satisfy this need. In a recent paper, Li and Chou [12] have presented a structural mechanics approach for modeling the deformation of CNTs. Fundamental to their approach was the notion that CNTs are geometrical space-frame structures and therefore, can be analyzed by classical structural mechanics. For the simulation of CNTs as space-frame structures the authors used the stiffness matrix method. The approach of Li and Chou [12] has been applied in Refs. [12, 16] in order to calculate the elastic moduli of armchair and zigzag SWCNTs and MWCNTs, respectively. The calculation did not include chiral nanotubes. In this paper, based on the concept of Li and Chou [12], a three-dimensional (3D) FE model for armchair, zigzag and chiral SWCNTs is proposed. Contrary to the stiffness matrix

approach, the FE model requires specic values of elastic moduli and moments of inertia of the connecting beams. The paper is organized as follows: the atomic structure of SWCNTs is shortly described in Section 2. The development of the FE model of SWCNTs is described in Section 3. Section 4 comprises the description of the method of calculation of the elastic moduli (Youngs modulus and shear modulus) of SWCNTs, through the use of the FE model, as well as the numerical results of the parametric studies conducted on the effect of tube wall thickness, diameter and chirality on the elastic moduli of SWCNTs. Finally, Section 5 concludes the paper.

2. Atomic structure of CNTs There are two types of CNTs: SWCNTs and MWCNTs. MWCNTs are composed of co-axially situated SWCNTs of different radii. There are several ways to view a SWCNT. The most widely used is by reference to rolling up graphene sheet to form a hollow cylinder with end caps. The cylinder is composed of hexagonal carbon rings, while the end caps of pentagonal rings. The hexagonal pattern is repeated periodically leading to binding of each carbon atom to three neighboring atoms with covalent bonds. This covalent bond is a very strong chemical bond and plays signicant role to the impressive mechanical properties of graphitic and as a consequence, of all carbon-related nano-structures. The atomic structure of nanotubes depends on tube ~ chirality, which is dened by the chiral vector C h and the chiral angle q. The chiral vector is dened as the line connected from two crystallographically equivalently sites O and C on a two-dimensional graphene structure, as may ~ be seen in Fig. 1. The chiral vector C h can be dened in terms of the lattice translation indices (n, m) and the basic ~ ~ vectors a 1 and a 2 of the hexagonal lattice (see Fig. 1) [2] as

Fig. 1. Schematic of the hexagonal lattice of graphene sheet including denition of basic structural parameters and explanation of SWCNTs formation, after [2].

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respectively. These two types of nanotubes correspond to the two limiting cases. In terms of the roll-up vector, the armchair nanotubes are dened by (n, n) and the zigzag nanotubes by (n, 0). For chiral angles different than 0 and 308, the chiral nanotubes, which are dened by a pair of indices (n, m) where nsm are formed. Schematic representations of the three types of nanotubes are shown in Fig. 2.

3. FE modeling As mentioned earlier, CNTs carbon atoms are bonded together with covalent bonds forming an hexagonal lattice. These bonds have a characteristic bond length aCC and bond angle in the 3D space. The displacement of individual atoms under an external force is constrained by the bonds. Therefore, the total deformation of the nanotube is the result of the interactions between the bonds. By considering the bonds as connecting load-carrying elements, and the atoms as joints of the connecting elements, CNTs may be simulated as space-frame structures. By treating CNTs as space-frame structures, their mechanical behavior can be analyzed using classical structural mechanics methods. In this work, a 3D FE

Fig. 2. Schematic of armchair, zigzag and chiral SWCNTs, after [2].

follows: ~ C h Z n~ 1 C m~ 2 a a (1)

The chiral angle q is the angle between the chiral vector ~ C h with respect to the zigzag direction (n, 0) where qZ08 ~ ~ and the unit vectors a 1 and a 2 . For the chiral angles of 0 and 308, the armchair and zigzag nanotubes are formed,

Fig. 3. Simulation of a SWCNT as a space-frame structure.

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model able to assess the mechanical properties of SWCNTs is proposed. The 3D FE model is developed using the ANSYS commercial FE code. For the modeling of the bonds, the 3D elastic BEAM4 ANSYS element is used. The specic element is a uni-axial element with tension, compression, torsion and bending capabilities. It has six degrees of freedom at each node: translations in the nodal x, y, and z directions and rotations about the nodal x, y, and z-axes. The element is dened by two or three nodes as well as its cross-sectional area, two moments of inertia, two dimensions and the material properties. Fig. 3 depicts how the hexagon, which is the constitutional element of CNTs nano-structure, is simulated as structural element of a space-frame. In the same way the entire nanotube lattice is simulated. The simulation leads to the correspondence of the bond length aCC with the element length L as well as the wall thickness t with the element thickness. By assuming a circular cross-sectional area for the element, as in Fig. 3, t corresponds to the element diameter d. In Fig. 4, the side views of the FE meshes of an armchair, a zigzag and a chiral SWCNT are displayed. Although CNTs are hollow cylinders with closed caps at both ends (see Fig. 2), they are modeled as narrow cylinders with open ends in order to simplify the analysis. For the automatic generation of the FE models, a routine was created using the ANSYS macro-language. The routine requires as input the Cartesian coordinates of carbon atoms and the bond length at the state of equilibrium. The FE model uses the coordinates of the carbon atoms for creating the nodes and then appropriate connection of the nodes generates the beam elements. Initially, one beam element per bond was used in order to compare with the stiffness matrix method of Li and Chou [12]. However, convergence tests showed that if

more elements are used, the results do not vary signicantly. This is attributed to the fact that stretching is the major form of deformation of the beam element simulating the atomic bond. The size of the FE model varied from 210 elements for the zigzag (5,0) conguration to 1988 elements for the armchair (20,20) conguration. 3.1. Elastic moduli of beam elements To calculate the elastic moduli of beam elements, a linkage between molecular and continuum mechanics is used. The linkage was initially used by Odegard et al. [17] and then by Li and Chou [12]. For clarity of the paper, the linkage will be described below. From the viewpoint of molecular mechanics, CNTs may be regarded as large molecules consisting of carbon atoms. The atomic nuclei may be regarded as material points and their motions are regulated by a force-eld generated by electronnucleus and nucleusnucleus interactions. The force-eld is expressed in the form of steric potential energy, which depends solely on the relative positions of the nuclei constituting the molecule. The general expression of the total steric potential energy, when omitting the electrostatic interaction, is the following sum of energies due to valence of bonded interactions or bonded and non-bonded interactions [18] X X X X X Ur C Uq C Uf C U6 C Uvdw Utotal Z (2) where Ur is the energy due to bond stretch interaction, Uq the energy due to bending (bond angle variation), Uf the energy due to dihedral angle torsion, Uu the energy due to out-of-plane torsion and Uvdw the energy due to non-bonded van der Waals interaction. A schematic representation of the interatomic interactions in molecular mechanics, as taken into account in Eq. (2), is shown in Fig. 5. For covalent systems, the main contributions to the total steric energy comes from the rst four terms of Eq. (2). Under the assumption of small deformation, the harmonic approximation is adequate for describing the energy [19]. By adopting the simplest harmonic forms and merging dihedral angle torsion and out-of-plane torsion into a single equivalent term, we get for each energy 1 1 Ur Z kr r K r0 2 Z kr Dr2 2 2 1 1 Uq Z kq q K q0 2 Z kq Dq2 2 2 1 Ut Z Uf C Uu Z kt Df2 2 (3) (4) (5)

Fig. 4. Side views of the FE meshes of the (a) (8,8), (b) (8,0) and (c) (5,11) SWCNTs.

where kr, kq, and kt are the bond stretching, bond bending and torsional resistance force constants,

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where a denotes the rotational angle at the ends of the beam. The strain energy of a uniform beam under pure torsion T is 1 L T2 1 T 2 L 1 GJ Z Db2 dL Z (8) UT Z 2 0 GJ 2 GJ 2 L where Db is the relative rotation between the ends of the beam and J the polar moment of inertia. It can be concluded that Ur, UA represent the stretching energies in the two systems (molecular and structural), Uq, UM the bending energies, and Ut, UT the torsional energies. It can be assumed that the rotation angle 2a is equivalent to the total change Dq of the bond angle, DL is equivalent to Dr, and Db is equivalent to Df. Therefore, by comparing Eqs. (3)(5) with Eqs. (6)(8), the following direct relationships between the structural mechanics parameters EA, EI and GJ and the molecular mechanics parameters kr, kq and kt are obtained
Fig. 5. Interatomic interactions in molecular mechanics.

EA Z kr ; L

EI Z kq ; L

GJ Z kt L

(9)

respectively, while Dr, Dq and Df represent bond stretching increment, bond angle variation and angle variation of bond twisting, respectively. In order to determine the elastic moduli of beam elements, relations between the sectional stiffness parameters in structural mechanics and the force-eld constants in molecular mechanics need to be obtained. For simplicity reasons, the sections of the bonds are assumed to be identical and circular, and therefore the moments of inertia are equal, i.e. IxZIyZI. The elastic moduli that need to be determined are the Youngs modulus E and shear modulus G. The deformation of a space-frame results in changes of strain energies. Thus, the elastic moduli can be determined through the equivalence of the energies due to the interatomic interactions (Eqs. (3)(5)) and the energies due to deformation of the structural elements of the spaceframe. As each of the energy terms of Eqs. (3)(5) represents specic deformations, and no interactions are included, the strain energies of structural elements under specic deformations will be considered. According to classical structural mechanics, the strain energy of a uniform beam of length L and cross-section A under pure axial force N is UA Z 1 2 L
0

Eq. (9) comprise the basis for the application of structural mechanics to the analysis of CNTs and carbon-related nanostructures. By assuming a circular beam section with diameter d, and setting AZpd2/4, IZpd4/64 and JZpd4/ 32, Eq. (9) give s kq k2 L k2 k L ; E Z r ; G Z r t2 d Z4 (10) 4pkq kr 8pkq Given the force constants kr, kq and kt, the bond diameter and the elastic moduli can be obtained from Eq. (10). In the present model, for the kr and kq constants the values of 938 kcal moleK1 AK2Z6.52!10K7 N nmK1 K1 K2 and 126 kcal mole rad Z8.76!10K10 N nm radK2, taken from [20], have been, respectively, adopted. For the kt, the value of 40 kcal moleK1 radK2Z2.78!10K10 N nm radK2 is adopted based on Refs. [20,21]. Li and Chou [12] have examined the inuence of force-eld constants to the computation of Youngs modulus of graphene sheet. They compared the values of kr and kq used in the present model with those of 804 kcal moleK1 AK2 and 140 kcal moleK1 radK2, respectively. They found that the inuence is insignicant. In addition, the authors reported weak inuence of kt on the computations. This is also observed by the present FE model and is due to the absence of torsional forces in the elements. It is noted that the stiffness matrix approach used by Li and Chou [12] does not require the evaluation of elastic moduli. For krZ6.52!10K7 N nmK1, kqZ8.76!10K10 N nm radK2, ktZ2.78!10K10 N nm radK2 and LZaCCZ0.1421 nm, Eq. (10) provide dZ0.147 nm, EZ5.49 TPa and GZ0.871 TPa. The procedure followed above provides a unique value of the bond diameter (Zwall thickness). However, different values of the wall thickness have been used in the literature. In order to compare the evaluated

N2 1 N 2 L 1 EA Z DL2 dL Z 2 EA 2 L EA

(6)

where DL is the axial stretching deformation. The strain energy of a uniform beam under pure bending moment M is UM Z 1 2 L
0

M2 2EI 2 1 EI a Z 2a2 dL Z L 2 L EI

(7)

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elastic moduli of the SWCNTs with the literature results, the FE model was implemented using various values of wall thickness. To satisfy the energy equivalence between molecular and structural approaches, the moment of inertia I was evaluated from Eq. (9) and not as pd4/64.

4. Elastic moduli of SWCNTs As stated in Section 1 the potential use of CNTs as reinforcing materials in nano-composites or in present advanced composites, originated the need to investigate their mechanical properties. Two of the properties receiving great attention, because they are appointing the effectiveness of CNTs, are the Youngs modulus and tensile strength. Many theoretical and experimental research efforts have been placed on the investigation of Youngs modulus of CNTs. Lau et al. [6] have recently published a very useful review describing these efforts. From the review, it is clear that the values of Youngs modulus of CNTs either calculated using theoretical methods or measured using experimental techniques show a very wide scatter. The reason for that refers to the physical difculty of direct experimental measurements, the approximable nature of theoretical methods used and mainly to the dependence of Youngs modulus to various geometrical and nano-structural parameters. In the following, the FE model is applied to assess the effect of wall thickness, diameter and chirality on the Youngs and shear moduli of SWCNTs. 4.1. Calculation of elastic moduli The Youngs modulus of a material is the ratio of normal stress to normal strain as obtained from a uni-axial tension test. Following this denition, the Youngs modulus of SWCNTs is been calculated using the following equation YZ s F=A0 Z 3 DH=H0 (11)

Fig. 6. Schematic of the cross-section of a SWCNT.

where T stands for the torque acting at the one end of the SWCNT, q for the torsional angle of the tube and J0 for the polar moment of inertia of the cross-sectional area. For calculating J0, the SWCNT is considered as a hollow tube of diameter D and thickness t. In this case, J0 is equal to p= 32DC t4 K DK t4 (see Fig. 6). The elongation DH and the torsional angle q are calculated by the FE model. In order to apply the conditions of tension and torsion, the nodes of the bottom end of the SWCNT have been fully bult-in (zero displacement and rotation conditions), while the nodes of the upper end, are subjected to tensile and tangential forces, respectively. Fig. 7 shows the FE meshes of the three SWCNTs of Fig. 4 with the applied boundary conditions. The rst and third SWCNT have been subjected to tension, while the second SWCNT to torsion. As may be seen in Fig. 7(b), in the case of torsion loading, the nodes of the upper end are restricted from moving in the radial direction. 4.2. Parametric studies 4.2.1. Effect of wall thickness on Youngs modulus of SWCNTs The exact dimensions of CNTs at the equilibrium state are still a matter under investigation. In contrary to bond length aCC, for which the experimentally observed value of 0.1421 nm has been accepted as the exact value, the wall thickness t of CNTs has not yet clearly specied. As in the present FE model, CNTs are simulated as space-frame structures, t needs to be specied in a continuum sense. Besides, as stated earlier, the wall thickness t corresponds also to the diameter d of beam elements used for the modeling of CNTs (see Fig. 3). Several values ranging from 0.064 to 0.69 nm have been adopted for the CNT wall thickness. In the majority of studies, it has been assumed that the wall thickness of CNTs is equal to the interlayer spacing of graphite (0.34 nm). However, in two recent studies, values different than the interlayer spacing of graphite have been proposed. Odegard et al. [17] found, by associating FE modeling to molecular dynamics and equivalent-continuum modeling, that t is

where F is the total applied force, A0, the cross-sectional area, H0 the initial length and DH the elongation. A0 is equal to pDt where D is the mean diameter of the tube as seen in Fig. 6. In the case of armchair and zigzag SWCNTs, their initial length H0 is preset since, all the submarginal nodes are situated at the same plane. However, in case of chiral SWCNTs, the submarginal nodes are not at the same plane and therefore, H0 is taken as the average of the longitudinal coordinates of the submarginal nodes. DH is taken in all cases as the average of the displacements of the submarginal nodes. For calculating the shear modulus of SWCNTs, the following relation is used SZ TH0 qJ0 (12)

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Fig. 7. Iso view of the FE meshes of the (a) (8,8), (b) (8,0) and (c) (5,11) SWCNTs along with the applied boundary conditions.

signicantly larger than 0.34 nm. The values, they nally calculated for different load cases, were 0.57 and 0.69 nm. On the other hand, Pantano et al. [22], calculated recently, using continuum shell modeling the effective wall thickness of CNTs to be 0.075 nm. In the current work, energy equivalence between molecular and structural mechanics provides a wall thickness of 0.147 nm. The uncertainty of the exact value of CNT wall thickness as well as the wide scatter of the values used for it in the literature, originate the need to perform a parametric study in order to investigate how it affects the calculation of Youngs modulus of SWCNTs. By using the FE model and Eq. (9), the Youngs modulus of (8,8), (14,0) and (5,11) SWCNTs are calculated for the different values of tZd found in the literature. The values of Youngs modulus calculated for each t have been compared with the corresponding values from the literature. Table 1 summarizes all calculations and comparisons. Three SWCNTs have been selected in order for the effect of chirality to be present also. They were chosen such as to have contiguous diameters (10.856, 10.96, and 1.11 nm, respectively). From the results it is clear that the wall thickness of CNTs signicantly affects the calculation of Youngs modulus of SWCNTs. The larger the wall thickness, the smaller the Youngs modulus calculated. For a variation of t between 0.066 and 0.69 nm, the Youngs modulus varied from 5.296 to 0.507 TPa for the (8,8) nanotube, from 5.278 to 0.509 TPa for the (14,0) nanotube and from 5.342 to 0.517 TPa for the (5,11) nanotube. Same dependence of Youngs modulus to t has been obtained by the nite deformation continuum model of Gao and Li [28] and the equivalent-continuum model of Odegard et al. [17], who correctly stated that the Youngs modulus of CNTs should be inversely proportional to their cross-sectional area A0. Concerning the effect of chirality, no denite conclusions can be made since, the small difference between the Youngs moduli calculated for the three nanotubes might depend on the difference in their diameters. Conclusions about the effect of chirality will be drawn in Section 4.2.2

Table 1 Comparison of Youngs modulus results for different values of wall thickness Investigators Yakobson et al. [13] Zhou et al. [23] Tu and Ou-Yang [24] Kudin et al. [25] Pantano et al. [22] Li and Chou [12] Lu [26] Hernandez et al. [9] Jin and Yuan [27] Odegard et al. [17] Present work Method Molecular dynamics Tight-binding model Local density approximation model Ab initio computations Continuum shell modeling Structural mechanics: stiffness matrix method Molecular dynamics Tight binding molecular dynamics Molecular dynamics Equivalent-continuum modeling Structural mechanics: FE method Wall thickness (nm) 0.066 0.074 0.075 0.089 0.075 0.34 0.34 0.34 0.34 0.69 0.147 Youngs modulus (TPa) 5.5 5.1 4.7 3.859 4.84 1.01 0.974 1.24 1.238 Present FE model (TPa) (8,8) 5.296 4.721 4.634 3.921 4.639 1.028 1.028 1.028 1.028 0.507 2.377 (14,0) 5.278 4.705 4.664 3.912 4.664 1.029 1.029 1.029 1.029 0.509 2.385 (5,11) 5.342 4.837 4.745 3.962 4.745 1.046 1.046 1.046 1.046 0.517 2.423

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6 1.1 5

475

t= 0. 34 nm

Young's modulus (TPa)

3 2 1 0
0

Young's modulus (TPa)

1.05

1
zigzag SWCNTs

Literature Present FE model

0.95
armchair SWCNTs chiral SWCNTs-series (5,m)

0.9 2 4 6 8 10 12 14 16 0.85 0 0.5 1 1.5

chiral SWCNTs-series (6,m)

1/wall thickness (1/nm)

Fig. 8. Variation of Youngs modulus of (8,8) SWCNT with wall thickness.

2.5

nanotube diameter (nm)

Fig. 9. Variation of Youngs modulus of armchair, zigzag and two series of chiral SWCNTs with tube diameter.

where the effect of chirality and tube diameter will be examined in parallel. As may be seen in Table 1, for all t the Youngs modulus computed by the present FE model agree very well with each Youngs modulus obtained by the corresponding method. The agreement with the aggregation of the methods and in particular, with the structural mechanics approach of Li and Chou [12], in which the development of the FE model was based on, veries the ability of the FE model to accurately calculate the deformation of SWCNTs. The results of Table 1 are shown schematically in Fig. 8 for the (8,8) SWCNT. The gure suggests that the Youngs modulus values obtained with the FE model are inversely proportional to the wall thickness. In order to enable comparison with other theoretical works in the literature, in the parametric studies conducted in the current work, the most widely used value of 0.34 nm is adopted for t. 4.2.2. Effect of diameter and chirality on the elastic moduli of SWCNTs The mechanical properties of CNTs depend on their size and chirality. Several works investigating the dependence of elastic moduli of SWCNTs on their diameter and chirality have been reported. In the majority of them, armchair and zigzag SWCNTs have been only included. In the present work, the FE model is applied to investigate the effect of both diameter and chirality on the elastic moduli of SWCNTs. All three types of SWCNTs, namely, armchair, zigzag and chiral are included in the investigation. Fig. 9 shows the variation of Youngs modulus of armchair, zigzag and two series of chiral SWCNTs with tube diameter D. It can be seen that there is an evident effect of diameter on the Youngs modulus of armchair zigzag SWCNTs, especially for small diameters. The Youngs modulus of chiral SWCNTs is also affected but not signicantly. With increasing tube diameter, the Youngs modulus of SWCNTs increases but not with the same trend

for all SWCNTs. As pointed out by Li and Chou [12], the increase is due to the effect of nanotube curvature. The smaller the nanotube diameter the higher the curvature resulting in large distortion of the carboncarbon (CC) bonds and therefore, in large elongation DH of the nanotube. As D increases, the effect of curvature diminishes and the Youngs modulus of SWCNTs approaches that of graphene sheet (1.1 TPa), for which no effect of curvature is present. For a variation of D between 0.4 and 2.714 nm for the armchair SWCNTs, between 0.391 and 2.35 nm for the zigzag SWCNTs and between 0.5 and 2.57 nm for the chiral SWCNTs, the Youngs moduli vary from 0.97 to 1.03 TPa, from 0.952 to 1.038 TPa and from 1.023 to 1.066 TPa, respectively. The ndings described above are veried by two recent theoretical studies. Li and Chou [12] found a similar variation of Youngs modulus of zigzag SWCNTs with their diameter. Jin and Yuan [27] found that the Youngs modulus of armchair SWCNTs with diameters ranging from 0.814 to 2.714 nm have an almost constant Youngs modulus showing small variation only for small diameters, as shown in the present study. In Fig. 9, it is also clear, that in general, a larger Youngs modulus is calculated for both series of chiral of SWCNTs than for armchair and zigzag SWCNTs. This nding veries the nding of Section 4.2.1 (see Table 1) and ascertains that the difference in the calculated Youngs moduli is due not only to the difference of diameters. Between the two series of chiral SWCNTs, the same trend of variation and same values of Youngs modulus are obtained. Due to the difculty of taking direct experimental measurements, arising from the very small size of CNTs, no experimental measured values of shear modulus of CNTs have been reported. The only reported values of shear modulus come from the theoretical works of Lu [26], Popov

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0.6 0.5

t=0.34 nm

5. Conclusions A FE model for armchair, zigzag and chiral SWCNTs has been proposed. The model development is based on the assumption that CNTs, when subjected to loading, behave like space-frame structures. As the FE model comprises small number of elements, it performs under minimal computational time by requiring minimal computational power. This advantage, in combination with the modeling abilities of the FE method, extends the model applicability to SWCNTs with very large number of atoms as well as to MWCNTs, other carbon-related nano-structures and moreover, to CNT-based nano-composites. The model has been used to investigate the effect of wall thickness, diameter and chirality on the elastic moduli (Youngs modulus and shear modulus) of SWCNTs. Armchair, zigzag and two series of chiral SWCNTs have been included in the investigation. For the values of wall thickness used in the literature, the obtained values of Youngs modulus agree very well with the corresponding theoretical results and many experimental measurements. The FE model results suggest that Youngs modulus is inversely proportional to the wall thickness. Dependence of elastic moduli to diameter and chirality of the nanotubes has been also found. With increasing tube diameter, the elastic moduli of all SWCNTs increase. The Youngs modulus of chiral SWCNTs is found to be larger than that of armchair and zigzag SWCNTs. The presented results demonstrate that the proposed FE model may provide a valuable tool for studying the mechanical behavior of CNTs and nanocomposites.

Shear modulus (TPa)

0.4 0.3
chiral SWCNTs -6 s eries

0.2 0.1 0 0 0.5 1 1.5

zigzag SWCNTs armchair SWCNTs chiral SWCNTs -5 s eries

2.5

nanotube diameter (nm)

Fig. 10. Variation of shear modulus of armchair, zigzag and two series of chiral SWCNTs with tube diameter.

et al. [29] and Li and Chou [12]. Lu [26], using empirical lattice dynamics, calculated the shear modulus of SWCNTs to be around 0.5 TPa and insensitive to both tube diameter and chirality. Popov et al. [29] by using an analytical expression derived from a lattice dynamics model indicated that the shear modulus of SWCNTs is about equal to that of graphite for large radii but less than that of graphite for small radii. In contrary to Lu [26], Popov et al. [29] obtained dependency of shear modulus on chirality at small radii. Recently, Li and Chou [12], by using a structural mechanics approach showed that the shear modulus of armchair and zigzag SWCNTs depend strongly on tube diameter and weakly on chirality. For a variation of tube diameter between 0.4 and 2.0 nm the shear modulus of both types of SWCNTs varied from almost 0.25 to 0.485 TPa. By using the FE model, the effect of tube diameter and chirality on the shear modulus of SWCNTs is investigated. As for Youngs modulus, all three types of SWCNTs are included in the investigation. Fig. 10 displays the variation of shear modulus of armchair, zigzag and two series of chiral SWCNTs with tube diameter D. As may be seen, the shear modulus is sensitive to both diameter and chirality, especially at small diameters (less than 1.5 nm). As explained in Section 4.2.1, this sensitivity is due to the effect of curvature, which is a function of tube diameter. With increasing D, the shear moduli of all SWCNTs increase with the same trend. The effect diminishes for values of D larger than 1.1 nm. For a variation of D between 0.678 and 2.443 nm for the armchair SWCNTs, between 0.391 and 2.354 nm for the zigzag SWCNTs, between 0.489 and 2.57 nm for the 5-series chiral SWCNTs and 0.565 and 2.54 nm for the 6-series of chiral SWCNTs, the shear moduli vary from 0.351 to 0.485 TPa, from 0.283 to 0.487 TPa, from 0.312 to 0.491 TPa and from 0.242 to 0.504 TPa, respectively. Similar variation of shear modulus with regard to D has been also obtained by Li and Chou [12] for armchair and zigzag SWCNTs.

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