Computational Materials Science 69 (2013) 100–106

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Computational Materials Science

journal homepage: www.elsevier.com/locate/commatsci

Interphase effect on the elastic and thermal conductivity response of

polymer nanocomposite materials: 3D finite element study
Bohayra Mortazavi a,b,⇑, Julien Bardon a, Said Ahzi b,c
a
Centre de Recherche Public Henri Tudor, Department of Advanced Materials and Structures, 5 Rue Bommel, L-4940 Hautcharage, Luxembourg
b
Institut de Mécanique des Fluides et des Solides (IMFS), University of Strasbourg/CNRS, 2 Rue Boussingault, 67000 Strasbourg, France
c
School of Materials Science and Engineering, Georgia Institute of Technology, 771 Ferst Drive, Atlanta, USA

a r t i c l e i n f o a b s t r a c t

Article history: In this study, we developed 3-dimensional (3D) finite element modeling for the investigation of inter-
Received 24 October 2012 phase effects on the elastic modulus and thermal conductivity of polymer nanocomposite materials filled
Received in revised form 16 November 2012 with randomly oriented as well as unidirectional particles. We studied the effects of fillers geometry
Accepted 25 November 2012
(long cylinders to sphere and thin discs), volume fraction and properties contrast and particularly the
Available online 25 December 2012
effect of interphase thickness and properties contrast on the effective thermal conductivity and elastic
modulus of nanocomposite structures. Our results show that while the interphase effect is significant
Keywords:
for the spherical fillers, it turns to be less effective as the fillers’ geometry deviates more from spherical
Nanocomposites
Interphase
shape. The obtained results could be useful to guide design of nanocomposite materials with superior
Finite element elastic and thermal conductivity properties.
Elastic modulus Ó 2012 Elsevier B.V. All rights reserved.
Thermal conductivity

1. Introduction
Recent advances in the fabrication of nanoscale materials with
extraordinary high thermal and mechanical properties such as
graphene [1,2], graphite nanosheets, carbon nanotubes [3], nanoc-
lays [4] and metal oxide nanoparticles, has motivated an ongoing
demand for the reinforcement of electrical, thermal and mechani-
cal properties of polymer based materials. In comparison with
microscale fillers, nanoscale fillers present considerably higher sur-
face to volume ratio which significantly improve their reactivity
[5]. In term of reinforcement in thermal conductivity and elastic
stiffness of polymeric materials, from theoretical point of view,
the two-phase nanocomposites materials would not have any pri-
ority in comparison with two-phase microcomposites, if one con-
siders similar fillers shape ratios and volume fraction. However,
in the case of formation of an interphase between the fillers and
matrix with superior material properties than matrix, it would be
expected that the nanocomposite materials present higher thermal
and stiffness response. This is due to the existence of higher con-
tacting surface of fillers with matrix and consequently higher
interphase volume in the nanocomposite structures in comparison
with microcomposites at the same fillers volume fraction. We
should note that the interphase has a thickness in the order of 1–
⇑ Corresponding author at: Centre de Recherche Public Henri Tudor, Department
of Advanced Materials and Structures, 5 Rue Bommel, L-4940 Hautcharage,
Luxembourg. Tel.: +352 42 59 91; fax: +352 42 59 91 3399.
E-mail address: bohayra.mortazavi@gmail.com (B. Mortazavi).
2 nm [6], i.e. several interatomic spacing. Thus, the interphase ef-
fect would be convincingly negligible in the microscopic polymer
composites. The interphase thickness can be approximately as-
sumed to be constant and can be viewed as intrinsic characteristics
of the fillers and polymer matrix materials. Although this scale is at
the limit of reliability of continuum mechanics assumptions, as far
as the effective properties are concerned, the continuum mechan-
ics approach can still be used [7].
It is already well known that the efficiency of the reinforcement
in nanocomposite properties strongly depends on the fillers con-
centrations, geometry and properties as well. Although it is obvi-
ous that the interphase also plays an important role in the
nanocomposite materials, no adequate information exist about
the intensity of interphase effect on the final reinforcement in ther-
mal conductivity and elastic stiffness of nanocomposites. From the
experimental viewpoint, it is considerably difficult to obtain com-
prehensive knowledge on the interphase effect on the final com-
posite effective properties. The experimental characterizations for
the evaluation of interphase effect are time consuming and the re-
sults are dependent on the availability of nanoparticles with con-
trolled shape and size. Moreover, the quality of experimental
results depends on the ability in making homogeneous nanocom-
posites with controlled dispersion of fillers [5]. On the other hand,
characterizations of such nanocomposites are difficult due to com-
plexity and uncertainties [8] of experimental characterizations
techniques at the nanoscale. In this frame, the use of theoretical
and numerical approaches sounds promising. For the evaluation
of two-phase composite materials, the analytical micromechanics

0927-0256/$ - see front matter Ó 2012 Elsevier B.V. All rights reserved.
http://dx.doi.org/10.1016/j.commatsci.2012.11.035
 B. Mortazavi et al. / Computational Materials Science 69 (2013) 100–106
theories such as Mori–Tanaka [9,10] and the Halpin–Tsai [11] have
been widely used [12–14]. These micromechanics methods have
been modified to include the effects of interphase on the effective
composite properties [7,15–18]. These methods could predict the
effective properties of composite materials with reasonable accu-
racy. However, they cannot accurately consider the interactions
between adjacent inclusions and they have limitation in the eval-
uation of the micro-stresses involved with individual inclusions
[19]. The numerical methods, such as finite element (FE) have been
also widely used for the modeling of thermal conductivity and
elastic properties of composite structures [13–17,19–24]. By the
use of finite element method it is possible to evaluate the micro-
stresses and also more elaborately take into account the adjacent
inclusions effects on the effective properties. In our recent study
[19], we elaborately compared Mori–Tanaka, 3D finite element
and statistical continuum theory of strong-contrast and we con-
cluded that despite of modeling complexities and computational
difficulties, the finite element estimations are more reliable and
promising as well.
The objective of this paper is to investigate the interphase ef-
fects on the effective thermal conductivity and elastic stiffness of
nanocomposite materials using 3D finite element approach. We
should note that 2D finite element models could not accurately de-
scribe the fillers geometries in the fabricated nanocomposite sam-
ples [19]. In order to provide a better viewpoint in comparison
with existing studies in the literature, 3D finite elements models
were developed for unidirectional and randomly oriented fillers
with different geometries varying from long cylinders to sphere
and thin discs. In this work, the interphase is considered as the
third phase which is introduced as the homogenous and isotropic
covering layer of the outer surface of fillers within a distinct thick-
ness. Then, we studied the effects of fillers geometry, volume frac-
tion and properties contrast and more elaborately the effect of
interphase thickness and properties contrast on the effective ther-
mal conductivity and elastic response of the nanocomposite struc-
tures. We should note that in all the studied cases, the filler,
interphase and matrix materials properties are assumed to be
homogeneous and isotropic as well. Moreover, the perfect bonding
conditions are applied between fillers, interphase and matrix. The
herein reported results could be useful to guide the modeling and
design of a wide range of nanocomposite materials reinforced by
metal oxide particles, nanoclays, carbon nanotubes, graphene or
graphite.
2. Finite element modeling
In this section, the details of finite element modeling performed
in this study are presented. Computational limitations and mesh-
ing concerns of finite element models impose limits on the fillers
number that are used for introducing the representative volume
element (RVE) of the nanocomposite structure. The finite element
modelings in this study were performed using ABAQUS (Version
6.10) package along with Python scripting [19]. In the current
study, the geometry of fillers is defined by their aspect ratio. For
fillers with disc shape, the aspect ratio corresponds to the diameter
to thickness ratio of the disc. In the case of cylindrical fillers, the
aspect ratio is defined as the length to diameter ratio of the cylin-
der. Accordingly, the aspect ratio of spherical fillers is equal to one.
In this study, the radius of cylinders and spheres are always set to
1. For disc fillers, the half of the disc thickness is set to 1. The RVE
size is then adjusted based on the geometry, volume fractions and
numbers of perfect fillers inside the RVE. The interphase is consid-
ered as the covering layer of the outer surface of filler within a spe-
cific thickness. The interphase thickness for cylindrical and
spherical fillers is defined with respect of fillers radius. This way,
101
if fillers radius is 1, the interphase thickness of 0.4 is equivalent
with an interphase with outer diameter of 2.8. In a consistent
way, for the disc fillers the interphase thickness is introduced with
respect of the half of the disc thickness. The hard-core methods are
used to generate fillers without intersection or contact (interpha-
ses can overlap). In all the studied cases in this work, the Poisson’s
ratio of the fillers, interphase and matrix were assumed to be 0.3.
Perfect bonding conditions are used to introduce the contact inter-
actions between fillers, interphase and matrix.
In Fig. 1, samples of 3D cubic RVE with different geometries for
the randomly oriented fillers covered by the interphase layer are
illustrated. In order to accurately create the RVE with desired vol-
ume concentration of fillers, the RVE is constructed in a way to sat-
isfy the periodicity criterion. This means that if we put these RVE
cubes together side by side, no mismatch in the fillers will be ob-
served and all the fillers will have equal geometries. This way,
the developed RVEs could be also considered as the representation
of a bulk nanocomposite material. We should remark that we have
not applied the periodic boundary conditions in our modeling,
which is due to the modeling difficulties for the randomly oriented
fillers [23].
As shown in Fig. 1d–f, the specimens are meshed using 4-node
linear tetrahedron shape elements. It is worth mentioning that the
meshing of the RVEs with cylindrical fillers is considerably more
difficult in comparison with RVEs filled with spherical and platelet
particles. For the cylindrical fillers, each filler should be partitioned
to four symmetric parts (this is also recommended for platelet fill-
ers), otherwise, the meshing of the RVE samples would be almost
impossible. The meshing becomes trickier as the fillers aspect ratio
and volume fraction increase and especially when the interphase is
also included. We should note that only 1 element is used along
the interphase thickness. For the evaluation of mechanical proper-
ties, 3-Dimensional stress (C3D4) elements are used. The heat
transfer (DC3D4) elements are used in the modeling of thermal
conductivity.
For the evaluation of elastic modulus of RVEs filled with ran-
domly oriented fillers, a small uniform displacement is applied
on one surface along the z-direction while the remaining surfaces
are fixed only in their normal directions. The obtained stresses
on each surface are calculated by measuring the corresponding
reaction forces. By the use of Hooke’s law for an isotropic material,
the effective elastic modulus and Poisson’s ratio of the RVE is cal-
culated. As discussed in our previous study [19], for the evaluation
of thermal conductivity we merge two thin auxiliary parts to the
RVE box along the z-direction. These auxiliary parts have the same
section size as that of the RVE and their thermal conductivity are
chosen to be one million to that of matrix. For the loading condi-
tion, a constant heating surface heat flux (+q) is exerted on external
surface of the auxiliary part (hot surface) while on the outer sur-
face of the opposite auxiliary part (cold surface) the same magni-
tude cooling surface heat flux (q) is applied. As a result of
applied heat fluxes, a temperature gradient would establish along
the RVE length. By the use of this loading condition, the Fourier
law conditions would be satisfied more accurately than simply
applying the heat fluxes on the outer surfaces of the RVE [19].
The temperature gradient, dT dz
, is evaluated by calculating the tem-
perature differences between RVE external hot and cold surfaces.
The effective thermal conductivity of the nanocomposite could
be obtained using the one-dimensional form of the Fourier law:
 
dz
K¼q :
dT
In Fig. 2, the finite element RVEs for the evaluation of interphase
effects on the longitudinal elastic modulus and thermal conductiv-
ity of the nanocomposite filled with unidirectional fillers is shown.
102 B. Mortazavi et al. / Computational Materials Science 69 (2013) 100–106

Fig. 1. Samples of 3D cubic periodic RVEs containing randomly oriented fillers with various geometries, (a) discs with aspect ratio of 80, (b) spheres and (c) cylinders with
aspect ratio of 30. The interphase thickness is 0.4, which is highlighted with dark color. Under the each RVE sample the corresponding meshed specimen is shown.

Fig. 2. 3D cubic RVEs for the evaluation of longitudinal elastic modulus and thermal conductivity of unidirectional nanocomposites filled by (a) disc and (b) cylindrical
particles.

For this case, the longitudinal thermal conductivity is evaluated
using the same procedure described for the randomly oriented fill-
ers. For the evaluation of longitudinal elastic modulus, a small uni-
form strain is applied on one surface along the z-direction while
only the opposite surface is fixed along its normal direction. The
resulting stresses are calculated and by using the Hooke’s law for
unidirectional stress condition, the longitudinal elastic modulus
is evaluated.
3. Results and discussions
The intensity of reinforcement in composite materials proper-
ties is strongly dependent on the fillers geometry. This is due to
the fact that in composite materials the force and heat flux is trans-
ferred between matrix and fillers through their contacting surfaces.
Therefore, at a given volume, it is expected that the fillers with
higher surfaces present higher reinforcement effects. Thus, the
use of spherical fillers with the minimum surface to volume ratio
leads in the minimum reinforcement effect. The calculated elastic
modulus and thermal conductivity of composite structures by
the finite element method for randomly oriented fillers with differ-
ent geometries and different fillers to matrix properties contrast
are shown in Fig. 3, for fillers volume fraction of 1%. We should
note that in all the calculations in this study the elastic modulus
and thermal conductivity of matrix (reference phase) are assumed
to be 1 (normalized value). As it can be observed, in all cases the
 B. Mortazavi et al. / Computational Materials Science 69 (2013) 100–106 103

minimum reinforcement occurs for spherical inclusions. As the
geometry deviate slightly from the spherical geometry, the com-
posite effective properties increase sharply. In this study, the effect
of fillers to matrix properties contrast is studied for low contrast of
20 and high contrast of 1000. In the conventionally fabricated
nanocomposites, silica nanoparticles present low elastic modulus
of 70 GPa. This way, if one assumes the elastic properties of con-
ventional polymer matrixes to be around 3.5 GPa (such as epoxy),
the fillers to matrix properties contrast of 20 is suitable for silica
nanocomposites. The graphene and graphite present high in-plane
elastic modulus of around 1000 GPa [25], if we assume the mini-
mum elastic modulus of conventional polymer matrix to be
1 GPa, the contrast of 1000 could be considered as the upper
bound. However, for the thermal conductivity of nanocomposite
materials, higher values of fillers to matrix contrast in properties
still exist (e.g. epoxy–graphene nanocomposites). Although we ini-
tially concluded that by increasing the surface to value ratio (as-
pect ratio) of the fillers one could expect higher reinforcement
effect, we could observe that for the contrast in materials proper-
ties of 20 after a critical aspect ratio for both discs and cylindrical
fillers, a further increase of aspect ratio does not influence the
effective thermal conductivity and elastic modulus of the compos-
ite. Such an observation has been already reported for cylindrical
fillers [19,24]. In the studied range for the fillers to matrix contrast
in materials properties of 1000, we could not observe any sign for
the convergence of the results. We note that if the properties of the
fillers are considered to be the same as those of the matrix, it is
obvious that the composite effective properties would present no
dependency on the fillers geometry. Thus, by increasing the fillers
to matrix contrast in properties the critical aspect ratio increases,
which is in agreement with obtained finite element results. We
should also note that by increasing the fillers concentration, since
the contrast in fillers to composite properties decreases, the critical
aspect ratio decreases as well [19]. Based on the obtained results,
the critical aspect ratio of the disc fillers is higher than that of
the cylindrical fillers for the randomly oriented fillers. The ob-
tained results confirm that the fillers to matrix contrast in proper-
ties present insignificant reinforcement effect for spherical
particles. In other word, the effect of fillers to matrix contrast in
properties gets more significant as the fillers geometry goes to-
wards higher surface to volume ration (deviate more from spheri-
cal shape).
In Fig. 4, the effect of interphase on the effective elastic modulus
and thermal conductivity of nanocomposite structures are pre-
sented for a constant interphase thickness of 0.4. For a better vision
for the evaluation of interphase effect on the final nanocomposite
properties, we introduced the interphase reinforcement ratio
(IRR). This ratio is introduced as the reinforcement of composite
structure containing the interphase and fillers with respect to the
reinforcement only due to the incorporation of fillers (no inter-
phase). The main reason to use this definition is to exclude the ef-
fects of fillers geometry and contrast in material properties from
the interphase effect. For a composite property (C), the interphase
reinforcement ratio is expressed by the following relation:
C if  C f
IRR;C ¼ ð1Þ
Cf  M

Fig. 3. The effects of fillers geometry on the (a) elastic modulus and (b) thermal conductivity of two-phase random composite materials at constant volume fractions of 1%
and different fillers to matrix contrast in material properties of 20 and 1000. The subscripts c, f and m stand for composite, fillers and matrix, respectively.

Fig. 4. Interphase reinforcement ratio for (a) elastic modulus and (b) thermal conductivity of random nanocomposite materials for different fillers to matrix (FMC) and
interphase to matrix (IMC) contrast in material properties. The interphase thickness is 0.4 for all the presented results here and the fillers volume fractions is 1%.
104 B. Mortazavi et al. / Computational Materials Science 69 (2013) 100–106
here, Cif is the composite effective properties including the inter-
phase and fillers, Cf is the two-phase composite effective properties
(no interphase) and M is the matrix properties which is always set
to 1 in this study (normalizing value). In Fig. 4, the obtained inter-
phase reinforcement ratios are illustrated for different filler to ma-
trix (FMC) and interphase to matrix (IMC) contrast in material
properties. As mentioned earlier, we could expect the superiority
of nanocomposites in comparison with microcomposites just in
the case that the interphase presents higher material properties
than matrix. However, in some cases the numerical calculations
have revealed that the interphase properties could be lower than
that of the matrix [26]. Since the chemical structure of interphase
is close to that of the polymer matrix in the case of hard fillers (inor-
ganic, metal oxides and carbon based fillers and etc.), we could as-
sume that the interphase properties should be in the same order of
the matrix. In this study, the interphase to matrix contrast in mate-
rials properties are studied in a range between 0.5 and 3. The results
shown in Fig. 4 reveal that the interphase has the maximum effect
for spherical fillers. As the filler geometry deviate more from the
spherical shape for a constant interphase thickness, the volume of
the interphase would be much higher. This way one could expect
higher effect for the interphase by increasing the fillers aspect ratio
which is not the case here. The obtained results suggest that the
interphase present the minimum effect in the case of disc fillers.
Interestingly, the values of interphase reinforcement ratio for elastic
modulus and thermal conductivity are considerably close to each
other. Taking into account the reported results in Figs. 3 and 4, sug-
gest that in order to have higher reinforcement for the nanocom-
posite materials properties, the effective aspect ratio of the fillers
plays the crucial role. The importance of the interphase characteris-
tics is pronounced as the fillers geometry gets closer to spherical
shape.
Since the interphase has the maximum effect for the spherical
fillers, the interphase effects on the elastic modulus and thermal
conductivity of nanocomposite structures filled with spherical par-
ticles are shown in Fig. 5 for this case. As the fillers to matrix prop-
erties contrast have the minimum as well as insignificant effect for
spherical inclusions, the low fillers to matrix properties contrast of
Fig. 5. The effects of interphase to matrix (IMC) properties contrast, thickness and volume fraction on the elastic modulus and thermal conductivity of the nanocomposite
samples filled with spherical particles. The filler to matrix properties contrast is fixed at 20.
20 is used for this case. The effects of interphase to matrix proper-
ties contrast for constant interphase thickness of 0.5 and different
volume fraction of spherical fillers inside the matrix are shown in
Fig. 5a and b. For the interphase to matrix properties contrast of
0.5, we could observe that the reinforcement due to the addition
of fillers is almost neutralized by the low interphase properties.
Further increase of interphase to matrix properties contrast leads
to higher reinforcement effects. In Fig. 5c and d, the effect of inter-
phase thickness at constant interphase properties contrast of 2 is
presented. By increasing the interphase thickness, the interphase
volume increases by a power of three, that is why we could observe
considerably high reinforcement effect. The results shown in Fig. 5
clearly indicate the importance of interphase for the case of nano-
composite structures filled with spherical particles. The effect of
other microstructural features for spherical filled composite struc-
tures has been discussed in the recent work by Peng et al. [16]
using 2D finite element.
In Fig. 6, the effects of unidirectional fillers on the longitudinal
effective elastic modulus and longitudinal thermal conductivity of
nanocomposite structures are illustrated. As the first finding in
comparison with randomly oriented fillers, similar trends could
be observed. However, we observe that the longitudinal effective
properties of the composite converge at higher critical aspect ratios
in comparison with randomly oriented fillers. In our previous study
[19], we discussed that, by the use of platelet fillers such as graph-
ene, it is possible to achieve higher reinforcement in the composite
properties with randomly oriented fillers in comparison with cylin-
drical fillers such as carbon nanotube. This observation was also
confirmed by recent experimental observations [27]. However,
for the case of unidirectional fillers, we could observe the superior-
ity of the cylindrical fillers in comparison with platelets fillers in
the reinforcement of longitudinal composite properties, especially
for higher fillers to matrix contrast in material properties. This is
due to the fact the maximum dimension of cylindrical fillers at a
constant volume fraction is higher than that of the disc fillers.
Accordingly, the cylindrical fillers are more engaged in load and
heat flux transfer along the longitudinal direction. The interphase
reinforcement ratio for unidirectional fillers is shown in Fig. 6c
 B. Mortazavi et al. / Computational Materials Science 69 (2013) 100–106
Fig. 6. The effect of fillers geometry on the longitudinal (a) elastic modulus and (b) thermal conductivity of nanocomposite samples filled with unidirectional fillers (the fillers
volume fraction is 1%). The effect of interphase on the reinforcement of longitudinal (c) elastic modulus and (d) thermal conductivity of unidirectional filled nanocomposites
(the interphase thickness is 0.4).
and d. Interestingly, we could observe that the interphase rein-
forcement ratio for unidirectional fillers is in the same order of that
of randomly oriented fillers. In the same trend, the interphase has
the least effect in the case of disc fillers.
4. Concluding remarks
We used 3D finite element modeling for the evaluation of the
intensity of interphase effects on the effective elastic modulus
and thermal conductivity of nanocomposite structures. We studied
the effects of fillers geometry (long cylinders, spheres and thin
discs), volume fraction and properties contrast and more elabo-
rately the effect of interphase thickness and properties contrast
on the nanocomposite effective properties. In all cases, fillers, ma-
trix and interphase properties were assumed to be isotropic and
perfect bonding conditions were applied between the matrix,
interphase and fillers. The acquired results could be summarized
as follows:
– For the spherical fillers, the fillers to matrix contrast in proper-
ties present insignificant effect. As the fillers geometry deviate
more from the spherical shape, the fillers properties present
considerably higher reinforcement effects.
– For cylindrical and disc fillers, a critical aspect ratio is observed,
after which the further increase of fillers aspect ratio does not
change the effective properties. This critical aspect ratio
increases by increasing the fillers to matrix contrast in material
properties and decreases by increasing the inclusions volume
concentration.
– For nanocomposite structures, interphase presents the maxi-
mum effect for spherical fillers. We could observe sharp
decrease in the interphase reinforcement ratio as the fillers
geometry deviates slightly from spherical shape.
105
– For the nanocomposite structures with fillers with high effec-
tive aspect ratios (long cylinders and thin discs), neglecting
the interphase effect will present insignificant effect on the pre-
dicted effective properties. The interphase present minimum
effect for the disc fillers.
– For the spherical fillers, the effective reinforcement of nano-
composite properties is strongly dependent on the interphase
to matrix contrast in properties and also the interphase
thickness.
Acknowledgments
This work was developed within the FNR COTCH Project. The
authors acknowledge the financial support of the FNR of Luxem-
bourg via the AFR Grants (PHD-09-016). The authors would like
to thank Dr. Valérie Toniazzo for the useful discussions about the
influence of interphase in nanocomposites. Moreover, Dr. F. Addi-
ego and Dr. P. Verge are gratefully acknowledged for sharing ideas
and references about nanocomposites.
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