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Ashish Srivastava*, Dinesh Kumar$

*

Ph.D. Scholar, Mechanical Engineering Department, Malaviya National Institute of

Technology, Jaipur, India

Email: ashish.memech@gmail.com, Ph. +919784277269

$

Assistant Professor, Mechanical Engineering Department, Malaviya National Institute of

Technology, Jaipur, India

Email : dkumar.mech@mnit.ac.in, Ph. +919549654562

Abstract: In the present study, initially a continuum level model of interphase region in a carbon

nanotube (CNT)/graphene sheet (GS) based nanocomposite is established. Cohesive zone model

through Lennard Jones (i.e., LJ) potential is utilized to model the interphase zone in terms of its

thickness and elastic modulus, for different matrix materials containing CNTs of various radii

(including graphene - a CNT of infinite radius). Thereafter, a finite element based study is

conducted to characterize and compare the CNT- and GS-reinforced nanocomposites with and

without interphase, using the method of representative volume element (RVE). Based on the

study, it is concluded that the thickness as well as elastic modulus of the interphase zone is

significantly affected by the matrix material of nanocomposite which is in contrast to the general

assumption, made in the literature, of constant thickness of interphase zone for different matrix

materials. In the case of nanocomposite with small radius CNTs, slightly higher, noticeable only

at narrow scale, elastic modulus of interphase zone is obtained than the nanocomposite with

large radius CNTs, irrespective of matrix materials. For metal nanocomposites, interphase zone

results in loss of all stiffness properties of the resulting CNT/GS nanocomposite, and this loss is

more prevalent in GS nanocomposite for its out-of-plane stiffness properties. But, on the

contrary, in the case of polyethylene (i.e., PE) nanocomposite, the elastic modulus of interphase

causes enhanced stiffness properties of the resulting nanocomposite, as compared to the perfectly

bonded nanocomposite, for CNT and GS reinforcements.

Keywords: Carbon nanotube (CNT), Graphene sheet (GS), Elastic properties, Cohesive zone,

Lennard Jones (LJ) potential, Representative volume element (RVE).

1. Introduction

hexagonally arranged carbon atoms. Because of high aspect ratio, low density, high strength and

stiffness, CNTs are considered as a great reinforcing agents for light weight nanocomposites [1].

Graphene sheet (GS), a 2D structure of hexagonally arranged carbon atoms and another member

of fullerene family, was first produced in 2004 by Andrew Geim and Konstantin Novoselov [2].

GSs are also found to possess extra-ordinary physical and mechanical properties, like CNTs, and

hence, can be a very effective reinforcing element to produce GS based nanocomposites. GSs

display enhanced in-plane values of thermal conductivity, mechanical stiffness, fracture strength

properties because of its high surface area and its stronger interfacial bonding with polymers, and

greater ease in its production and handling than CNTs [3]. The effects of GS and CNT on the

performance of nanocomposite are judged only on the case-by-case basis depending on the

intended applications. For instance, CNTs are more effective as mechanical reinforcement due to

their fibrous structure, which would give advantage of short-fiber reinforcement, and in case of

emitters because of their cylindrical shape, whereas GSs perform better in case of composites

processed through high pressure techniques and in tribological applications [4].

The attractive mechanical properties of CNT/GS can be imparted into the nanocomposites by

combining the nanofillers with different kinds of matrix materials. Because of miniature size of

nanofillers (CNT/GS), the proper characterization of nanocomposites having enhanced

mechanical properties has been a challenging task either experimentally or analytically. Many

researchers have developed experimental and simulation methods to predict the behavior of

nanocomposites. There are enormous challenges associated with experimental characterization

of nanocomposites, such as very expensive fabrication of nanocomposite and highly time

consuming process [5–8], whereas computational simulations play a vital role in material

characterization of nanocomposites owing to its versatile nature (for various size and

configuration of nanofillers and loading pattern) as well as because of less computational time

and cost. Furthermore, the analysis results of computational simulation can also be used as a

guide to plan and conduct experiments.

Nomenclature

: Cohesive energy

σ: Van-der-Waals radius

ε: Bond energy at equilibrium distance

r: Variable distance between a point in the matrix material from surface of

nanofillers

: Area density of CNT/GS

: Volume density of matrix material

R: Outer radius of CNT

ℎ : Equilibrium distance between the nanofiller and matrix material

: Volume fractions of CNT & GS into the RVE

a and b : Sides of square RVE

w and t : Width and thickness of graphene sheet

and : Internal and external radii of the CNT

: Volume fraction of interphase zone

L: Length of RVE and nanofillers (CNT/GS)

, and : Displacements of RVE in x, y and z directions, respectively

: Constant value of displacement applied in x-direction on x = L face of the

RVE

: Constant value of displacement applied in y-direction on y = a face of the

RVE

: Constant value of displacement applied in z-direction on z = b face of the

RVE

: Constant value of displacement applied in y-direction on z = b face of the

RVE

: constant value of displacement applied in x-direction on y = a face of the

RVE

, and : Stress, strain and stiffness tensors, respectively

and ̅ : Volumetric average of stress and strain of RVE

: Effective stiffness tensor

, and : Young's moduli of nanocomposite in the x, y and z-direction

, and : Shear moduli of nanocomposite corresponding to x-y, x-z and y-z planes

: Young's modulus of nanofillers (i.e., CNT/GS)

: Young's modulus of matrix materials

Computational simulations can be broadly classified into two widely used simulation techniques:

molecular simulation and continuum simulation. Plethora of publications are available in the

literature based upon molecular simulation to characterize nanocomposites [9,10], but such

approaches have limitations of small length and time scales which restrict their applicability to

small number of molecules/atoms. On the other hand, continuum methods are not constrained on

the length and time scales, and are suitable for the study of nanocomposites at relatively less

computational time and cost. To solve continuum problems, finite element method (FEM) is a

very efficient tool and has been used very frequently by many researchers to solve problems at

smaller length and time scales as well because of its high computational capabilities and

accuracy [11–16].

Extremely large aspect ratios of CNT/GS tend to transfer high load from the matrix to nanofillers

which in turn depends upon the strength of interfacial region between nanofiller and matrix

material, that in turn is found to influence the mechanical behaviour of nanocomposites [17–19].

Two kinds of model are often used to simulate the interfacial region between reinforcements and

matrix materials in composite materials: the interface model wherein displacement and/or stress

discontinuities are presumed to exist at an interface, and the interphase model which describes

interface region as a layer, called an interphase zone [20]. The two interface models, namely

linear- spring model and interface stress model, are two-phase models since the interface region

occupies zero volume fraction in the composite material [21,22]. Whereas the interphase model

is a three-phase model consisting of the reinforcement, the interphase and the matrix material

with perfect bonding at both the interfaces: matrix/interphase and interphase/reinforcement, and

with the elastic modulus of the interphase zone different from those of the matrix and

reinforcement [23]. Numerous studies have been performed by the researchers around the world

to discuss the effect of interfacial bonding on the effective mechanical behavior of

nanocomposite materials. In 2003, Frankland et al. [24] performed molecular dynamics

simulation of the vdW interfacial interaction between the polymer and the CNTs using Lennard-

Jones (LJ) potential and concluded that the long CNTs increase the stiffness of the composite

more effectively than short CNTs because of their high aspect ratio. In a study by Tsai et al. [23],

a three-phase model of the CNT nanocomposites was introduced by modeling the non-bonded

gap between the CNT and polyimide as a separate phase and calculated the elastic stiffness of the

interphase by the non-bonded energy (i.e., LJ potential). Shokrieh and Rafiee [25] used the

COMBIN39 element of FEM based software ANSYS to model the interphase (treated using

vdW interactions) and developed an equivalent long fiber for predicting the mechanical

properties of the CNT/polymer nanocomposite and concluded that micromechanics based

method, such as rule of mixtures (ROM), cannot capture the difference between the micro and

nanoscale. The effects of CNT length and diameter, interphase thickness and the cut-off distance

of LJ potential on the interfacial shear strength between the CNT and matrix material was

investigated by Wernik et al. [26] by simulating a nanotube pull-out experiment using multiscale

computational model and observed that CNTs of smaller diameter, smaller nanotube embedded

length, and lower interfacial thickness favor high interfacial shear strength. Liu et al. [27] used

boundary element methods (BEM) to developed a cohesive interphase model between the CNT

and polymer in the nanocomposite. Multiwall carbon nanotube (MWCNT) based nanocomposite

having matrices ranging from soft polymers to stiff ceramics with weak interphase region was

modeled by Joshi and Upadhyay [21] to predict the elastic properties of the resulting

nanocomposite. Mohammadpour et al. [28] studied the large strain behavior of nanocomposite

using FEM based software ANSYS by adopting the non-linear material properties of CNT and

matrix material and predicted the Young's modulus and ultimate strength of the nanocomposite

under axial load.

Very few publications are available in literature describing the mechanical behavior of GS based

nanocomposite including the effect of interphase zone. Parashar and Mertiny [29] predicted the

buckling behavior of GS based nanocomposite by considering the interphase zone through vdW

interactions between the GS and polymer and reported a significant improvement in the buckling

strength of the nanocomposite as compared to that of neat polymer. Awasthi et al. [30] studied

the load transfer between GS and polymer matrix and reported that mechanical interactions

between GS and polymer chains are stiffer than those amongst the polymer chains.

A generalized equation of interface potential, based on vdW forces between SWCNT (single

wall CNT)/ MWCNT (multi-wall CNT)/ GS and polymer matrix, in terms of area density of

CNT/GS and volume density of polymer was given by Jiang et al. [31], and derived an

expression for net cohesive stresses between the nanofillers and matrix material. Tan et al. [32]

extended the work of Jiang et al. [31] to derive a nonlinear cohesive law for the interface

between CNT and polymer and, concluded that though at smaller strains CNTs improve the

mechanical behavior of the nanocomposite, but at relatively higher strains such improvements

disappears because of debonding of CNTs with matrix materials. In another study on the

cohesive energy of interface zone, Zhao et al.[33] discussed the effects of size, spacing and

crossing angles of the nanofillers (i.e., CNT and GS) on the effective potential of interface zone,

and found that smaller diameter CNTs results in higher cohesive energy than large diameter

CNT, and the equilibrium distances of interface region increase with increase in CNT radius.

Zhang et al. [34] derived analytical solution on interphase for large diameter carbon nanotube

reinforced composite with functionally graded variation using cohesive zone model proposed by

Jiang et al. [31] to connect CNTs and the interface.

From the above literature, it is evident that the interfacial region between the nanofillers and

matrix material affects significantly the effective mechanical properties of the nanocomposite,

and thus, needs proper attention. In most of the studies considering interphase zone, the thickness

of the interphase zone is assumed to be constant, without any physical or experimental basis, for

different matrix materials in various continuum based FEM simulations [21, 28–30]; whereas it

is taken equivalent to the vdW gap (i.e., equilibrium distance) between the nanofiller and matrix

material in the studies based on molecular dynamics [31, 32]. Therefore, it is required to develop

a continuum level model of interphase zone based on physical and experimental bases. Based on

these observations, the aim of present study is twofold. First, to develop a continuum level model

of interfacial region as a separate layer termed as interphase zone in a CNT/GS-reinforced

nanocomposite based on the physical background and the experimentally determined

intermolecular parameters. A cohesive zone model (as introduced by Jiang et al. [31]), through

LJ potential, is used to model interphase zone in terms of its thickness and elastic modulus, for

different matrix materials containing CNT of various radii (including CNT of infinite radius i.e.,

GS). Perfect bonding is assumed between matrix/interphase and interphase/reinforcement

interfaces. Second, an FEM based study is conducted to characterize and compare CNT- and GS-

reinforced nanocomposites, with and without interphase, using an RVE method.

The non-bonded interactions between the nanofillers (CNT/GS) and matrix materials can be

described by the vdW force based cohesive zone model established, through L-J potential, by

Jiang et al. [31] for predicting the cohesive stresses (tensile and shear) between the nanofillers

(CNT/GS) and matrix materials. The same model has been used in the present study to predict

the linear elastic behavior of interfacial region modeled as interphase zone to subsequently study

its effect on the resulting nanocomposite of different matrix materials.

Cohesive energy between the matrix and GS, per unit area of GS, [31], is given as:

= − , (1)

and, cohesive energy between the matrix and CNT, per unit length of CNT, is given as

= 2 − + − ; (2)

where, , a measure of how strongly two atoms attract each other, is the well depth of the LJ

potential curve of a hypothetical material to mimic the effect of interphase region; , also

referred as vdW radius, represents the distance at which the intermolecular potential between the

two atoms vanishes and it measures how close two non-bonding atoms can approach. Further,

the area density, of the CNT/GS is the number of carbon atoms per unit surface area of

CNT/GS and it is evaluated using: = , wherein represents equilibrium bond length

√

prior to deformation; represents the volume density of matrix material (i.e., number of atoms

per unit matrix volume), and; r and R represent the variable distance between a point in the

matrix material from surface of nanofillers, and the outer radius of CNT, respectively.

Since in the present study, interfacial interaction between nanofiller and matrix material is

simulated through a hypothetical interphase zone, thus intermolecular interfacial parameters can

be utilized to model the interphase zone, as utilized by Shokrieh, & Rafiee, [25] and Joshi &

Upadhay [21] to model the interphase zone. Lorentz-Berthelot (LB) mixing rule can be utilized

to determine interatomic potential parameters, as mentioned by Fan [40]. In the current study as

well, intermolecular potential parameters (i.e., and ) for the assumed hypothetical interphase

zone between the atoms of CNT/GS and matrix material are calculated using Lorentz-Berthelot

(LB) mixing rule [41,42]. LB mixing rule estimates the intermolecular potential parameters

between the pairs of non-identical atoms, such as C-Mg, Ni-Mg, using the intermolecular

potential parameters between the pairs of identical atoms. For instance, Zhou et al. [43] studied

the stress-strain behavior of nickel coated CNT-reinforced magnesium nanocomposite by using

MD and utilized LB mixing rule to predict the intermolecular potential parameters between

nickel-magnesium, carbon-magnesium and magnesium-nickel atoms. Similarly, Choi et al. [44]

& Silvestre et al. [45] employed the LB mixing rule to estimate the intermolecular potential

parameters between atoms of CNT and that of aluminum matrix material subjected to tensile

loading and compressive loading respectively. Moreover, Yani [46] simulated the CNT-polymer

nanocomposite with the aid of LB mixing rule. Very recently, Rezaei et al. [47] reported the

mechanical behavior of CNT-reinforced metallic glass nanocomposite and utilized the same rule

to obtain the values of intermolecular potential parameters between the carbon atoms of CNT

and copper & zirconium atoms of metallic glass matrix; and Lu et al. [48] reported a comparative

study between the elastic properties of two dimensional GS & zero dimensional fullerene-

reinforced polymer nanocomposite.

= , (3)

= . (4)

Interphase potentials, as given by Eqs. (1) & (2), are considered as the total strain energy of the

assumed isotropic interphase material. The stiffness of this isotropic interphase material can be

predicted by below Eq. (5), as used by Sears and Batra [49],

= , (5)

where, strain (S) at any distance is taken as, = , wherein, ℎ represents the equilibrium

distance between the nanofiller (CNT/GS) and matrix material (i.e., the value of r at

equilibrium), and it is evaluated by minimizing the interphase potentials by satisfying: ⁄ =

0. The equilibrium distances calculated by the minimization of interphase potentials represented

by Eqs. (1) & (2) are evaluated to be almost same and is given by:

ℎ = 0.8584 . (6)

The elastic modulus of the interphase is evaluated for the equilibrium position (i.e., = ℎ ), and

the expression for the stiffness of the interphase between GS and matrix material is derived as:

=8 ℎ − . (7)

Similarly, the stiffness of the interphase between CNT and matrix material can be evaluated from

the following derived expression:

= ℎ 24 − +9 − . (8)

It is necessary to mention here that E obtained from Eq. (8) for the interphase between CNT and

matrix material will have unit of force per unit length and hence, needs to be divided by average

circumference [i.e., by 2 + , obtained by average of outer circumference of CNT (i.e.,

2 ) and inner circumference of matrix material (i.e., 2 ( + ℎ ))].

3. Modeling Approach

In order to predict the elastic behavior of the nanocomposite, a square representative volume

element (RVE) consisting of reinforcement (CNT/GS), interphase material and surrounding

matrix material is modeled using FEM based software COMSOL Multiphysics. The method of

RVE is well established and has been used by many researchers [12,14] for evaluating stiffness

properties of composite materials at micro and nano scales with the suitable application of

periodic boundary conditions. The thickness of the interphase zone in the RVE is considered as

the equilibrium distance between the nanofillers and matrix materials, given by Eq. (6). Below

subsections further describe the modeling of RVE, the periodic boundary conditions and the

homogenization technique to predict the effective (i.e., averaged over the volume of RVE) elastic

properties of nanocomposite material.

In a nanocomposite material, the actual nanofillers are randomly distributed across the volume.

But for simplicity reasons, most researchers have assumed a periodic arrangement of nanofillers

for which a RVE can be isolated [13,21,56]. In the current study, the distribution of nanofillers

within the matrix material is assumed to be periodic, and thus the concept of representative

volume elements (RVEs) can be applied to model the nanocomposite. Continuum mechanics

based 3-D representative volume elements (i.e., cylindrical, square and hexagonal) proposed by

Liu & Chen [12], in conjunction with FEM, have been widely used by different authors

[14,50,51] to evaluate the elastic constants of nanocomposites. In a subsequent study by Chen &

Liu [13], it was found that, out of the three proposed RVE, the cylindrical RVE tends to

overestimate the effective Young's moduli of the nanocomposite material because of the

overestimation of the volume fraction of the CNT in a matrix material, and it was also shown

that the predictions made by using the square RVE are more accurate. Whereas, different authors

have also used cylindrical and hexagonal RVEs [14,15] to make predictions of mechanical

properties of nanocomposite. Therefore, based on the study by Chen & Liu [13], a square RVE is

used in the present study to predict the elastic behavior of nanocomposite material, including the

effect of the interfacial region. The non-bonded interfacial region between CNT/GS and matrix

material is simulated as a hypothetical interphase zone and the interfaces between

matrix/interphase and interphase/reinforcement are assumed to be perfect. Interphase zone

modeled between the nanofiller and matrix material for a given volume fraction of reinforcement

in the matrix material is utilized to evaluate the effect of vdW interaction between nanofiller and

matrix material on the elastic properties of nanocomposite material. The expressions for

calculating volume fraction of nanofillers in the matrix material are given below.

The volume fractions (the subscript N means nanofiller) of CNT & GS into the RVE are

given by the following equations.

whereas, the volume fraction of interphase (the subscript I stands for interphase zone) in the

CNT reinforced RVE and in the GS reinforced RVE are given by the following equations.

( )( )

For CNT: = , and for GS: = , (10)

where, and are the inner and outer radii of the CNT, respectively, and w and t represent the

width and thickness of the GS, respectively. Eqs. (9 & 10) are used to evaluate the side of square

RVE (i.e., a) having interphase zone as shown in Fig. 1. (= + ℎ ) represents the outer

radius of interphase zone.

Fig. 1. Square RVE with interphase zone (a) CNT reinforcement (b) GS reinforcement.

Boundary conditions play a vital role in the accurate computation of effective elastic moduli by

simulating the actual deformation within the nanocomposite and are thus required to be specified

precisely. In the present analysis, the displacement boundary condition is applied on the RVE for

different loading conditions by judicious use of symmetry and periodicity conditions, as derived

by Sun and Vaidya [52] and are used for the prediction of elastic properties of different

nanocomposites using FEM based commercial package COMSOL Multiphysics. Following

subsections contain the displacement boundary conditions applied to the finite element model of

RVE for normal loading, transverse shear loading and longitudinal shear loading cases to

calculate various elastic moduli.

Following periodic displacement boundary conditions on the RVE are applied to calculate

longitudinal and transverse moduli and Poison's ratios:

(0, , ) = ( , 0, ) = ( , , 0) = 0; ( , , )= , (11)

and δ1 is the constant value of displacement applied in x-direction on x = L face of the RVE.

(0, , ) = ( , 0, ) = ( , , 0) = 0; ( , , )= , (12)

where δ2 is the constant value of displacement applied in y-direction on y = a face of the RVE.

(0, , ) = ( , 0, ) = ( , , 0) = 0; ( , , )= , (13)

Fig. 2. Typical RVE under normal loading in x-direction (for calculating , and ).

3.2.2. Boundary conditions for transverse shear loading

For calculating 23 (refer Fig. 3):

( , , 0) = ( , , 0) = ( , , 0) = 0; ( , , )= , (14)

where is the constant value of displacement applied in y-direction on z = b face of the RVE, as

shown in Fig. 3.

( , 0, ) = ( , 0, ) = ( , 0, ) = 0 ; ( , , )= , (15)

where is the constant value of displacement applied in x-direction on y = a face of the RVE, as

shown in Fig. 4.

( , , 0) = ( , , 0) = ( , , 0) = 0 ; ( , , )= , (16)

3.3. Homogenization method for evaluating average stress and strain over the RVE

CNT/GS, and interphase zone - is actually a heterogeneous composite medium that is to be used

for evaluating effective (i.e., average) material properties of the nanocomposite that is considered

to be homogeneous at larger scales (i.e., micro and meso scales). Therefore, it is required to use

some homogenization techniques to find a globally homogeneous medium equivalent to the

original heterogeneous composite medium at nanoscale and to reduce the non-uniform stress and

strain fields within the heterogeneous material obtained from the finite element analysis of RVE

to the volume-averaged stress and strain. Following paragraphs explains a numerical

homogenization procedure to determine the effective moduli that describe the 'average' material

properties of the actual heterogeneous nanocomposite.

Individual phases have isotropic material properties, and it is assumed that the constitutive law in

the matrix and the reinforcement is given by the following generalized Hooke's Law:

= , , , , = 1, 2, 3, (17)

where, , and are the coefficients of stress tensor, linear strain tensor and stiffness

tensor, respectively.

The FEM analysis of the RVE would yield the above mentioned stress and strain fields within

the heterogeneous material. The effective (i.e., averaged) stiffness coefficients of nanocomposite

(at micro or macro scale) can be calculated from

= ̅ , (18)

where, refers to the effective stiffness tensor, and and ̅ are the volume-averaged

components of stress and strain tensors calculated over the volume of the RVE using following

volumetric integral expressions as:

= ∫ ( , , ) , (19)

̅ = ∫ ( , , ) , (20)

In the present study, COMSOL Multiphysics software is used to carry out the FEM analysis of

the RVE, and all finite element based calculations, required to determine homogenized material

properties of nanocomposites such as volume-average of stress and the strain components, are

also done using the especial features of the tool.

The RVE is meshed with tetrahedron elements using physics-controlled meshing feature of

COMSOL with fine enough mesh near to CNT/GS (as shown in Figs. 5 & 6) to deliver

converged FEM results. Various periodic boundary displacement conditions for different loading

cases, as discussed in Section 3.2 and shown in Figs. (2-4), are applied to yield the stress and

strain fields within the actual heterogeneous RVE.

Fig. 5. FEM model of a square RVE of CNT reinforced in a matrix

Fig. 6. FEM model of a square RVE of graphene reinforced in a matrix

After calculating the volume-averaged stress and strain components, the relevant nanocomposite

moduli (i.e., effective/averaged stiffness coefficients) can be obtained from average stresses and

average strains. The stiffness tensor can be written as:

̇ ̇

= , = = = ; (for pure normal strain states) (21)

̇ ̇

= , ( = ) ≠ ( = ); (for pure shear strain states) (22)

̇ ̇

=− . (23)

̇̇

Therefore, Eqs. (21-23) are used, respectively, to calculate the effective Young's moduli, shear

moduli and Poison's ratios of the nanocomposite.

4. Analytical approach

3.0, the evaluated axial modulus of nanocomposite is compared with the widely used analytical

technique, rule of mixtures (ROM) [13–15] under constant strain condition, and it is given as:

= + + (1 − − ) , (24)

where, is the axial elastic modulus of nanocomposite; , and represent the elastic

modulus of nanofiller, interphase material and matrix material, respectively, and and

represent the volume fractions of nanofiller and interphase material, respectively.

5. Present Study

In the present study, initially the elastic modulus of interphase zone between the nanofillers and

matrix material is predicted. Stiffness of interphase material is calculated using Eqs. (8 & 9) for

the cases of GS and CNT nanocomposites, respectively, by substituting the values of vdW radius

(i.e., ), the bond energy of the interphase zone (i.e., ), the area density of carbon atoms in

CNT/GS (i.e., ) and the mass density of matrix material (i.e., ). The values of and are

obtained by widely used LB mixing rule given in Eqs. (3 & 4), respectively. In Eqs. (3 & 4), the

bond energy and equilibrium distance between a pair of carbon atoms are taken as = 0.002390

eV and = 0.3415 nm, respectively, whereas, the values of and between a pair of atoms

of various matrix materials are tabulated in Table 1. The value of the area density of carbon

atoms in CNT/GS is taken as 3.8177 × 10 [26], and the values of mass density (i.e., )

of various matrix materials can be evaluated by the ratio of matrix mass density to the mass of

per unit atom (i.e., amu) of the matrix, as given in Table 1.

Table 1

Potential parameters (i.e., and ), density and atomic mass of different metals

L-J Potential parameters Gold, Au Aluminum, Al Copper, Cu Iron, Fe Magnesium, Mg

σm(A0)[35] 1.8700 2.8500 2.3380 4.1400 3.0030

*

εm[eV] [35] 0.0375 0.0050 0.0041 0.0007 0.0012

3

density (g/cm )[40] 19.3200 2.7020 8.9600 7.8600 1.7380

**

atomic mass (amu) [40] 196.96655 26.981539 63.5460 55.8450 24.3050

*

1 = 1.60217657 × 10 Joules

**

1 = 1.660540199 × 10 Kg

For the case of interphase between the nanofiller and polyethylene matrix material, the required

LJ potential parameters between the polyethylene unit molecule -CH2- and carbon atoms of

CNT/GS (i.e., for − pair) are taken as: = 0.004656 eV and = 0.3825 nm [53]. The

volume density of polyethylene polymer ( ), a ratio of polyethylene mass density (i.e., 0.71 ×

103 kg/m3) to the mass of –CH2–unit (i.e., 2.3 ×1026 kg), is calculated as 3.1 ×1028 m-3 [31].

After evaluating the stiffness properties of interphase materials for different matrices, the square

RVE containing CNT/GS, interphase material and matrix is modeled and analyzed using FEM

based tool COMSOL Multiphysics to predict the effective material properties of the resulting

CNT- and GS-based nanocomposites for different volume fractions of reinforcements (i.e.,

CNT/GS).

The dimensions and elastic properties of the CNT and GS are given below.

For CNT: Length = 100 nm, Thickness of CNT t = 0.34 nm, Young modulus (CNT) = 1

TPa, Poisson's ratio υ = 0.3. Chiralities of CNTs taken are (5,5), (10,10), (20,20) and (50,50).

For GS: Length = 100 nm, Thickness of graphene, t = 0.34 nm, Young modulus (GS) = 1

TPa, Poisson's ratio υ = 0.3.

Elastic moduli for different matrices considered are listed in Table 2, whereas the Poisson's ratio

for each matrix material is taken as 0.3.

Table 2

Elastic moduli of different matrix materials

Gold, Aluminum, Copper, Iron, Magnesium, Polyethylene,

Au Al Cu Fe Mg PE

E [GPa] 78 70 130 211 45 3.4

For a given volume fraction of the reinforcement, Eq. (9) is used to model the RVE with

interphase of thickness ℎ , evaluated using Eq. (6), for CNT and GS reinforced nanocomposites.

To model a square RVE for GS reinforced nanocomposites, the width of GS is taken as 0.8a,

where a represents the side of square RVE. Further, to compare the effect of interphase zone

around the surfaces of GS and CNT on the elastic behavior of resulting nanocomposite, the width

of GS is taken equal to the periphery of CNT (i.e., = 2 ), for the same volume fraction;

where, is the mean of inner and outer radii of a CNT.

After the characterization of interphase between nanofillers and different matrix materials for its

elastic modulus, and the modeling of RVE, the stiffness properties of the CNT/GS reinforced

nanocomposites are predicted through finite element analysis of the formed RVE with an

objective to investigate the effects of perfect and imperfect bonding between nanofillers and

different matrix materials on the elastic behaviour of CNT/GS nanocomposite.

In this section, initially the equilibrium distance between CNT/GS and different matrix material

(i.e., thickness of interphase zone, ℎ ) are evaluated and discussed in Section 5.1 and thereafter,

stiffness property of hypothetical interphase material between CNT/GS and different matrix

materials are evaluated in Section 5.2 for various radii of CNT (including GS, i.e., CNT of

infinite radius). Finally, the effect of interphase on the stiffness properties of the CNT and GS

reinforced nanocomposites are studied in Section 5.3.

6.1 Interphase thickness (h0) between the nanofiller and different matrix materials

Stiffness of the nanocomposite is affected significantly by the load transfer efficiency of the

interphase region which in turn depends on the bond energy between the nanofillers and matrix

materials, and the thickness of interphase region [21,36]. The thickness of interphase (i.e.,

equilibrium distance between the reinforcement and matrix material) is calculated using Eq. (6),

which is found to vary with respect to vdW radius (i.e., ) of the interphase material. According

to the LB rule [as given by Eq. (3)], vdW radius of interphase depends on vdW radii of atoms of

CNT/GS ( ) and that of matrix material ( ). Since, in the present study vdW radius between

the carbon atoms ( ) of CNT/GS remains constant, thus the equilibrium distance of the

interphase depends solely on the vdW radius of the atoms/molecules of matrix materials (i.e.,

) in the case of metal matrix.

Equilibrium distances (ℎ ) obtained between the nanofillers and different matrix materials are

plotted in Fig. 7. It can be seen from Fig. 7 that higher equilibrium distance is obtained for the

nanocomposites with interphase of large vdW radius (i.e., ) as in the cases of polyethylene and

iron matrices. In case of metal matrix, the maximum and minimum values of the equilibrium

distances (ℎ ) are obtained for iron and gold matrix materials, respectively; whereas, in the case

of polyethylene matrix, possessing higher value of vdW radius of interphase zone than

considered metal matrix materials, the thickness of interphase zone is maximum.

Gold, Au

0.35 Aluminum, Al

Copper, Cu

Iron, Fe

0.30 Magnesium, Mg

Polyethylene, PE

0.25

Equilibrium distance (ho), nm

0.20

0.15

0.10

0.05

0.00

Matrix materials

Fig. 7. Equilibrium distance (h0) between the nanofiller and different matrices

6.2 Stiffness of the interphase material

The elastic modulus of the interphase region between the CNT and different matrix materials is

predicted for different values of radius of CNT (i.e., R = 0.35, 0.69, 1.39, 3.46 nm and ∞), and

the predicted values are shown in Table 3. It can be seen from Table 3 that for a given matrix

material, the effect of radius of the CNT on elastic modulus of interphase zone is not

pronounced, and it would be noticeable only if compared on a narrow scale (as reflected in Fig. 8

drawn for gold matrix). Table 3 also depicts a slight higher elastic modulus of interphase zone

for small radius CNT (i.e., 0.35 nm) than large radius CNT, irrespective of matrix material. This

finding can be attributed to the fact that the bond energy at equilibrium distance between CNT

and matrix material is high for small radius CNT, and it decreases as the radius of CNT is

increased to that of GS (i.e., R = ∞), as shown in Fig. 9. Thus, CNTs of small radius are found to

be better reinforcement than CNTs of large radius and this finding is in good concurrence with

the experimental study by Nam et al. [55] about the mechanical properties of CNT/epoxy

nanocomposite.

It can also be observed from Table 3 that in the case of PE matrix, the elastic modulus of

interphase zone is significantly more than that of pure PE matrix material. This finding is in good

concurrence with the similar findings by Zhang et al. [37] and Rafiee & Pourazizi [38],

respectively, about higher strength and elastic modulus of interphase zone between CNT and

polymer matrix than that of normal polymer matrix material. Table 3 also depicts that for a given

radius of CNT, the elastic modulus of interphase zone is significantly affected by the matrix

material, and the maximum and minimum values being for gold and magnesium matrix

materials, respectively. It is necessary to mention here that for a given matrix material, the elastic

modulus of interphase zone would be a function [through Eqs. (7 & 8)] of the intermolecular

potential parameters (i.e., and ), and the volume density of matrix material (i.e., ).

Therefore, the combined effect of these variables will fix the value of elastic modulus of the

interphase zone, as shown in Table 4.

Table 3

Comparison of the elastic modulus of interphase (GPa) between the CNT and the different matrix materials, for different values of

radius of CNT.

Elastic modulus of interphase (GPa)

Radius of

Gold, Aluminum, Copper, Iron, Magnesium, Polyethylene,

CNT, R (nm)

Au Al Cu Fe Mg PE

3.18850992 8.96585181

∞ (i.e., GS) 16.57921024 8.68539066 9.33778876 6.64201399

9.33779843

3.46 16.57922604 8.68540042 6.64202292 3.18851359 8.96586401

9.33781164

1.39 16.57924780 8.68541367 6.64203482 3.18851855 8.96588026

9.33783133

0.69 16.57928054 8.68543320 6.64205194 3.18852586 8.96590357

9.33786190

0.35 16.57933212 8.68546307 6.64207715 3.18853697 8.96593780

Table 4

Combined value of the intermolecular potential parameters (i.e., and ) of interphase zone for various matrix materials, and the

volume density of matrix material (i.e., ) to study its effect on the elastic modulus of interphase zone.

Matrix material (eV) (nm) (m-3)

Gold, Au 0.021141 0.264250 5.91×1028 0.008725×1028

Aluminum, Al 0.003456 0.313250 6.03×1028 0.002045×1028

Copper, Cu 0.003130 0.287650 8.49×1028 0.002199×1028

Iron, Fe 0.001293 0.377750 8.47×1028 0.001563×1028

Magnesium, Mg 0.001693 0.320900 4.31×1028 0.000751×1028

Polyethylene, PE 0.004656 0.382500 3.10 ×1028 0.002112×1028

16.57935 R = 0.35 nm

R = 0.69 nm

R = 1.39 nm

R = 3.46 nm

Elastic modulus of interphase (GPa) R = Infinity

16.57930

16.57925

16.57920

16.57915

Fig. 8. Effective elastic modulus of interphase between gold matrix and CNT of various radii.

0.15

R=0.35nm

R=0.69nm

0.1 R=1.39nm

R=3.46nm

Graphene

0.05

Cohesive energy (J/m2)

-0.05

-0.1

-0.15

-0.2

0.18 0.19 0.2 0.21 0.22 0.23 0.24 0.25 0.26 0.27 0.28

Inter-atomic distance, r (nm)

Fig. 9. Cohesive energy of interphase (between the GS/CNT as nanofiller and gold matrix) per unit surface area

of CNT/GS.

6.3 Evaluation of Stiffness properties of nanocomposite

6.3.1 Validation

To validate the procedure, as discussed in Section 3, employed in the present paper to predict

the elastic properties of nanocomposite material, the stiffness properties of CNT-reinforced

nanocomposites are compared with the results obtained through ROM and also with the

available results- experimental and Molecular Dynamics (MD) simulation- in literature, as

given in Table 5. It is to mention that in literature MD simulations techniques are used to

predict axial modulus of anisotropic nanocomposites having a single CNT, and the same value

is compared with the obtained value using FEM in Table 5. Whereas the nanocomposite tested

experimentally will be more or less isotropic in nature having same elastic modulus in all

directions. To compare the elastic modulus of isotropic nanocomposite predicted

experimentally in the literature with that obtained through FEM, Tsai-Pagano method, as used

by other researchers as well [58–60], is utilized to obtain the corresponding elastic modulus of

an isotropic nanocomposite using the longitudinal and transverse modulii of RVE of the

nanocomposite from FEM analysis [refer Section 3]. Tsai-Pagano provide the following

expression to evaluate the elastic modulus:

= + , (25)

where, E represents the effective Young's modulus of the isotropic nanocomposite material;

& are the longitudinal and transverse Young's modulus of single CNT-reinforced RVE.

While comparing the results with those in the literature, the elastic modulii of CNT & matrix

materials and volume fraction are taken same as in the corresponding literature.

As observed in Table 5, a good agreement can be seen in the compared values of elastic

modulus of nanocomposite. The same technique is utilized in Section 6.3.2 of the present study

to characterize CNT and GS-reinforced nanocomposite materials and to conduct a comparative

study between them.

Table 5 Comparison of elastic modulii (in GPa) of nanocomposite.

FEM ROM Reference

** %age

* ** deviation in

Matrix material * [using Tsai-Pagano *

corresponding

method, i.e., (using MD) (Experimental)

values

Eq.(25)]

Gold, Au 150.8086 72.0709 101.5975 150.7992 156.0000 [61] - 3.3278

92.1123 73.1583 80.2660 92.1106 97.0100 [44] - 5.3170

Aluminum, Al

89.3836 70.9970 77.8919 89.3845 - 78.0000 [62] 0.1386

85.0582 56.6983 67.3332 85.0534 76.8000 [71] - 9.7088

Copper, Cu

229.8354 37.2721 109.4833 229.8386 - 105.9000 [64] 3.3836

Iron, Fe 235.0966 189.8166 206.7966 235.1403 - 222.2222 [65] 7.2324

Magnesium, Mg 52.9626 33.5903 40.8549 52.9587 - 38.6000 [66] 5.5192

Polyethylene, PE 51.2027 4.4790 22.0003 51.1998 50.0000 [24] - 2.4054

* **

Represents axial modulus of CNT-reinforced nanocomposites; Represents Young's modulus of randomly-dispersed CNT-reinforced nanocomposites with

isotropic properties.

6.3.2 Stiffness properties of nanocomposite

In this section, the effect of bonding (i.e., perfect and imperfect) between CNT/GS

reinforcement and different matrix materials on stiffness properties of the resulting

nanocomposite are presented and discussed. The stiffness properties of nanocomposite are

obtained from FEM analysis of 3D nanoscale RVE. In the case of imperfect bonding between

CNT/GS and matrix material, a interphase zone of thickness equal to equilibrium spacing

between atoms of nanofiller and matrix materials is considered.

Elastic properties of CNT/GS reinforced nanocomposite are given in Tables (6 &7). It can be

observed from Tables 6 & 7 that axial modulus of CNT- or GS- reinforced nanocomposite is

increased as compared to that of pure matrix material, for perfect and imperfect bonding

conditions as well as for all matrix materials. Among the considered matrices, the maximum

and minimum enhancements, as compared to pure matrix material, in axial modulus of

nanocomposite are found for PE (i.e., 564.67 %) and iron (i.e., 7.48 %) matrix materials,

respectively, for perfect bonding condition. For better visualization of the effect of bonding

(perfect and imperfect) on axial modulus, the FEM results are also plotted in the form of bar

chart in Fig. 10. It can be noticed from Fig. 10 that imperfect bonding results in a loss of axial

modulus of metal matrix nanocomposite; whereas, in the case of PE nanocomposite, increased

stiffness of the interphase zone, as compared to pure PE matrix, results in positive effect on

the axial modulus of the PE nanocomposite.

Other (than axial) stiffness properties of CNT- and GS-reinforced nanocomposites, with and

without perfect bonding, are also shown in Tables 6 and 7, respectively. It can be noted from

Tables 6 and 7 that CNT- and GS-reinforced nanocomposites show transversely isotropic and

orthotropic behavior, respectively. Further, GS reinforcement is found to provide better in-

plane stiffness properties (i.e., and ) than CNT reinforcement, but poorer out-of-plane

stiffness properties (i.e., , & ), irrespective of matrix material. Better in-plane

stiffness properties in the case of GS reinforcement than CNT can be attributed to the 2-D

planar geometry with good biaxial stiffness properties of GS.

Further, the imperfect bonding causes a loss in other stiffness properties of CNT as well as GS

reinforced metal matrix nanocomposite, as shown in Tables 6 and 7. This loss is more

prevalent for out-of-plane stiffness properties of GS nanocomposite than CNT nanocomposite.

For instance, in the cases of CNT- and GS-iron nanocomposites, imperfect bonding leads to

almost 17.24 and 48.37 % reductions in transverse shear modulus ( ), respectively, as

compared to the perfectly bonded CNT- and GS-iron nanocomposites, whereas reductions in

in-plane shear modulus (i.e., ) are found to be only 13.56 and 7.42 % for CNT- and GS-

iron nanocomposites, respectively. It is important, however, to note from Tables 6 and 7 that

in the case of imperfectly bonded PE nanocomposite, the more elastic modulus of interphase

than the corresponding matrix material causes enhanced stiffness properties of the resulting

nanocomposite, as compared to the perfectly bonded nanocomposite, for both kind of

reinforcements. For instance, enhancements in the transverse shear modulus ( ) of

imperfectly bonded CNT- and GS-iron nanocomposites, as compared to the perfectly bonded

nanocomposite, are obtained as 2.83 and 3.18 % respectively; whereas, the obtained values for

in-plane shear modulus (i.e., ) are 2.55 and 8.69 %, respectively. From Tables 6 & 7, it can

also be concluded that among all the stiffness properties, the highest enhancement, in

comparison to the matrix material, is obtained in axial modulus, for CNT as well as GS

nanocomposite, and both types of bonding (i.e., perfect and imperfect).

300

Matrix material

CNT/GS nanocomposite perfect bonding

CNT nanocomposite imperfect bonding

250

GS nanocomposite imperfect bonding

Axial elastic modulus (GPa)

200

150

100

50

0

Au Al Cu Fe Mg PE

Matrix materials

Fig. 10. Comparison of FEM results of axial elastic modulus of 2% CNT- or GS-reinforced nanocomposite, with

and without perfect bonding, with that of the corresponding matrix material.

7. Conclusions

assumed to be filled in the region between nanofillers (i.e., CNT/GS) and different matrix

materials for its thickness and elastic modulus, using cohesive zone model. Thereafter, an

investigation is carried to study the effects of perfect and imperfect (i.e., with and without

interphase material) bonding on the elastic behaviour of CNT/GS reinforced nanocomposite,

using the method of representative volume element, for different matrix materials, including

metal and polymer matrices.

Based on the above results and discussions, the following important conclusions can be

drawn.

Thickness of the interphase zone is found to vary with the matrix material of the

nanocomposite which is in contrast to the general assumption of constant thickness of

interphase zone for different matrix materials made by many researchers.

In the case of nanocomposite with small radius CNTs, slightly higher, noticeable only

at narrow scale, elastic modulus of interphase zone is obtained than the large radius

CNTs, irrespective of matrix materials.

The elastic modulus of interphase zone of a nanocomposite is significantly affected by

the matrix material, and for a given matrix material, the value of elastic modulus of

interphase zone will depend of the intermolecular potential parameters of interphase

(i.e., and ) and the matrix volume density (i.e., ).

As compared to CNT nanocomposite, GS nanocomposite possess lower out-of-plane

stiffness properties, whereas in-plane stiffness properties are higher, irrespective of

matrix material, and type of bonding between nanofiller and matrix material.

Interphase (i.e., imperfect bonding) in CNT- as well as GS-reinforced metal-matrix

nanocomposite results in loss of all stiffness properties, and this loss is more prevalent

for out-of-plane stiffness properties of GS nanocomposite.

In the case of imperfectly bonded PE nanocomposite, the more elastic modulus of

interphase than the corresponding matrix material causes enhanced stiffness properties

of the resulting nanocomposite, as compared to the perfectly bonded nanocomposite,

for both kind of reinforcements.

Table 6

Comparison of elastic moduli (in GPa) of CNT-reinforced nanocomposite with perfect and imperfect bonding between CNT and different matrices ( = 0.02).

CNT Au Al Cu Fe Mg PE

P* Im** P Im P Im P Im P Im P Im

1 96.4412 95.8055 88.6001 87.6221 147.4010 145.5303 226.7808 222.2645 64.0992 63.3601 23.3319 23.3321

= 3 83.1481 79.2719 74.8482 69.2042 136.6482 125.0098 218.9716 192.9207 48.7511 43.6098 3.9712 4.0561

= 32.4546 30.8597 29.2128 26.6464 53.2349 48.0471 84.9617 73.4361 18.9799 16.4960 1.4691 1.5065

32.1902 29.7901 28.9426 25.6272 53.1266 46.2533 85.2380 70.5419 18.7360 15.9136 1.4687 1.5101

= 0.2999 0.2999 0.2999 0.2999 0.2999 0.2999 0.2999 0.2999 0.3000 0.3001 0.2999 0.2999

0.3390 0.3512 0.3419 0.3527 0.3265 0.3381 0.3163 0.3210 0.3540 0.3542 0.4074 0.4062

*

Perfect bonding

**

Imperfect bonding

Table 7

Comparison of elastic moduli (in GPa) of GS-reinforced nanocomposite with perfect and imperfect bonding between GS and different matrices ( = 0.02).

GS Au Al Cu Fe Mg PE

P* Im** P Im P Im P Im P Im P Im

1 96.4424 94.6799 88.5975 86.5051 147.3994 143.6256 226.7787 218.2742 64.1003 62.6351 23.3320 23.5607

91.1224 86.8620 82.8071 76.0488 144.0474 134.2668 224.8486 206.3365 56.2283 48.3737 5.4623 5.9061

82.2826 75.9515 74.0863 62.9271 135.2184 106.6338 217.0469 130.6120 48.3142 36.7057 3.9224 4.0367

35.4866 33.9639 32.3166 29.9351 55.7073 52.3631 86.6692 80.2369 22.1815 19.2071 2.3307 2.5332

30.5985 27.8458 27.4652 22.8134 50.9337 39.0684 82.5153 49.7453 17.6671 13.1906 1.3362 1.3749

30.6896 27.4615 27.7108 22.0125 51.3542 36.8412 82.7321 42.7131 17.8298 12.3428 1.3410 1.3836

0.2999 0.2999 0.2999 0.2999 0.2999 0.3000 0.2999 0.3000 0.2999 0.2999 0.2999 0.2999

0.2999 0.2999 0.2999 0.2999 0.2999 0.3000 0.2999 0.3000 0.2999 0.2999 0.2999 0.2999

0.3068 0.3070 0.3080 0.3087 0.3028 0.3016 0.3011 0.2974 0.3151 0.3174 0.3915 0.3914

*

Perfect bonding

**

Imperfect bonding

Acknowledgements

The present research work is carried out by utilizing the computation research facilities at the

Material Research Center (MRC), Malaviya National Institute of Technology (MNIT) Jaipur.

The authors would like to kindly acknowledge the MRC, MNIT Jaipur.

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