Computational Mechanics (2019) 64:307–321

https://doi.org/10.1007/s00466-018-1643-0

ORIGINAL PAPER

A data-driven computational homogenization method based on

neural networks for the nonlinear anisotropic electrical response of
graphene/polymer nanocomposites
Xiaoxin Lu1 · Dimitris G. Giovanis2 · Julien Yvonnet1 · Vissarion Papadopoulos3 · Fabrice Detrez1 · Jinbo Bai4

Received: 28 July 2018 / Accepted: 22 September 2018 / Published online: 11 October 2018
© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Abstract
In this paper, a data-driven-based computational homogenization method based on neural networks is proposed to describe
the nonlinear electric conduction in random graphene-polymer nanocomposites. In the proposed technique, the nonlinear
effective electric constitutive law is provided by a neural network surrogate model constructed through a learning phase on a
set of RVE nonlinear computations. In contrast to multilevel (FE2 ) methods where each integration point is associated with a
full nonlinear RVE calculation, the nonlinear macroscopic electric field-electric flux relationship is efficiently evaluated by the
surrogate neural network model, reducing drastically (by several order of magnitudes) the computational times in multilevel
calculations. Several examples are presented, where the RVE contains aligned graphene sheets embedded in a polymer matrix.
The nonlinear behavior is due to the modeling of the tunelling effect at the scale of graphene sheets.

Keywords Multiscale analysis · Data-driven analysis · Graphene nanocomposites · Homogenization · Electric behavior ·
Artificial neural network

1 Introduction [1,2] and independently developed by many other authors

under different names and later extended (see [3–12] and
Computational multiscale analysis is a powerful tool in engi- reviews in [13,14]). The basic idea is to conduct a nonlinear
neering to study the nonlinear behavior of structures at finite element calculation at the scale of the structure (macro
engineering scales based on the knowledge of the microstruc- scale) and to solve a nonlinear problem on an representative
ture in the material. In contrast to empirical models, such volume elements (RVE) attached to each integration point of
analysis allows to determine the sensitivity of macroscopic the macro mesh to evaluate the nonlinear constitutive rela-
properties with respect to microstructural constituents, and tionship. The main drawback of such technique is its inherent
offers new possibilities to design and propose new materials computational complexity, leading to untractable computa-
without costly experiments. Multilevel finite elements (FE2 ) tional times for large meshes at both scales, even though
analysis has been developed since the seminal papers of Feyel techniques like model reduction [9,15], hyper reduction [16],
or recent techniques like self-consistent clustering analysis
[17] can be employed to reduce the computational costs.
B Julien Yvonnet In [18,19], a new family of multiscale data-driven meth-
julien.yvonnet@univ-paris-est.fr ods has been initiated where a set of “Off-line calculations”
1
on RVE are first performed to construct a surrogate model
Laboratoire Modélisation et Simulation Multi Échelle,
which substitutes the RVE calculations in a multilevel anal-
MSME UMR 8208 CNRS, Université Paris-Est, 5 bd
Descartes, 77454 Marne-la-Vallée, France ysis. More specifically, in [18], the surrogate model was
2 constructed using high-order interpolation schemes, and in
Department of Civil Engineering, Johns Hopkins University,
Baltimore, USA [19] it was further extended to utilizing artificial neural net-
3 works, which is an important tool widely used for machine
Department of Civil Engineering, National Technical
University of Athens, Athens, Greece learning and artificial intelligence in data science. Artificial
4 neural networks (ANN), also called simply neural networks
Laboratoire de Mécanique des Sols, Structures et Matériaux,
UMR 8579 CNRS, Université Paris Saclay, Paris, France (NN) are computational models inspired by biological neu-

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308
ral networks. Provided examples (input-output relations), the
NN ’learns’ the data by creating a mapping between the input
and the output which can be used in order to predict the output
for any new input. In [20], such data-driven multiscale tech-
nique has been extended to stochastic models of materials
and to accelerated off-line simulations using self-consistent
clustering analysis. In [21], radial basis approximations have
been introduced to construct the surrogate model from the
RVE data. It is worth noting that these methods, relying
on RVE calculations as data, differ from all data-driven
techniques using neural networks or other machine learn-
ing methods where the data are obtained by experiments (see
e.g. [22–32]). In the present work, we extend the data-driven
computational homogenization method based on neural net-
works developed in [19] to the nonlinear electric conduction
in nanocomposites.
Graphene/polymer nanocomposites have recently
attracted a growing attention due to their interesting electrical
properties [33–35]. Graphene sheets can provide percolated
pathways for electron transfer, making the composite electri-
cally conductive. These composites show a very low electric
conductivity at extremely small graphene volume fractions.
However, increasing the graphene concentration, a sudden
rise of several magnitude in the electric conductivity at a
certain concentration is observed when the fillers form a
network, operating a transition from insulator to conduc-
tor [36,37]. The critical filler fraction is the percolation
threshold, which is presented to be as low as 0.07 vol%
due to the high aspect ratio of graphene sheets [38]. While
below the percolation threshold the current–voltage relation
of the graphene nanocomposite is linear, the electric proper-
ties quickly become highly nonlinear above the percolation
threshold [39]. The low percolation threshold and nonlinear
electric behavior can be explained by the tunneling effect
phenomenon [40–42].
The layout of this paper is as follows. In Sect. 2, the non-
linear model describing the RVE at the scale of individual
graphene sheets is described. In Sect. 3, the basics of artifi-
cal neural networks (ANN) is briefly reviewed. The strategy
to construct the set of off-line data and the validation of the
surrogate model is described in Sect. 4. Finally, numerical
examples are presented, where the solution of the proposed
data-driven neural network computational homogenization
(NN-CH) is compared to the solution of FE2 calculations
with regard to accuracy and efficiency.
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Computational Mechanics (2019) 64:307–321
2 Multiscale modeling of the nonlinear
composite and effective quantities
2.1 Miscroscale model
We consider an RVE with periodic microstructure defined in
a domain Ω ⊂ R3 containing N planar multilayer graphene
sheets randomly distributed (see Fig. 1).
Due to their extremely low thickness, the graphene sheets
are modeled as highly conducting imperfect surfaces [43].
The related surfaces are collectively denoted by Γ . Following
[42], the electric tunnelling effect, which has been shown to
explain experimentally observed very low percolation thresh-
olds and nonlinear behavior in nanocomposites (see [42,44]),
is taken into account and described in the following. The elec-
tric power of the system is defined by
 
W = ω (x)dΩ +
b
ωs (x)dΓ , (1)
Ω Γ
where the density functions ωb and ωs are the bulk and sur-
face density functions expressed by
1 1
ωb (x) = j(x) · E(x), ωs (x) = js (x) · Es (x). (2)
2 2
In (2), E(x) and j(x) denote the electric field and cur-
rent density respectively, and E(x) is related to the electric
potential φ by E(x) = −∇φ(x), where ∇(·) is the gradient
operator. Besides, Es (x) and js (x) are the surface electric
field and surface current density with respect to the graphene
sheets, where Es = P.E = −P∇φ with P = I − n ⊗ n a
projector operator characterizing the projection of a vector
along the tangent plane to Γ at a point x ∈ Γ and n is the
unit normal vector to Γ .
The tunneling effect is introduced through the nonlin-
ear constitutive relationship relating j and E in the polymer
matrix as:
 p
k0 E if d(x) ≤ dcut ,
j= (3)
G(E, d) |E|
E
if d(x) > dcut ,
where dcut is a cut-off distance above which the tunneling
p
effect can be neglected, and k0 is the electric conductiv-
ity tensor of the polymer matrix when neglecting tunneling
effect. In (3), d(x) is a distance function between the
graphene sheets, here defined as the sum of the two smallest
distances between a point x in the polymer matrix and the
two nearest neighbor graphene sheets (see more details in
[42]). The nonlinear term was provided by Simmons [45] as:
Computational Mechanics (2019) 64:307–321 309

 
2.2e3 E 2 8π 1 3
G (E, d) = exp − (2m) 2 Φ02 . . .
8π h p Φ0 2.96h p eE
 1
  
(2mΦ0 ) 2  2 4πd 1
+ 3· e/h p Ed exp − (2mΦ0 ) 2 .
2d hp
(4)

Here, the tunneling current G is a nonlinear function of

the electric field E, Φ0 and d denote to the barrier height and
barrier width respectively, e and m are the charge and the
effective mass of electron, respectively, and h p is the Planck
(a) (b)
constant.
The surface current density js of the graphene surface Γ
is related to the surface electric field, Es through (see e.g.,
[43,46]):

js (x) = ks Es , (5)

where the surface conductivity ks of the graphene can be

deduced from the bulk one (related to the multilayer graphene
with finite thickness h) as:

(c) (d) (k g n) ⊗ (k g n)
ks = hS∗ , S∗ = k g − . (6)
k g : (n ⊗ n)

Considering the constitutive equations above, and min-

imizing the electric power (1) with respect to the electric
potential field, the weak form which can be solved by finite
element method is obtained as
 
j(φ) · ∇(δφ)dΩ − P∇φ · ks P∇(δφ)dΓ = 0, (7)
Ω Γ

where φ ∈ H 1 (Ω), φ satisfying the Dirichlet boundary con-

(e) (f)
ditions over ∂Ω and δφ ∈ H 1 (Ω), δφ = 0 over ∂Ω. In
what follows, the (·) notations denote macro quantities, i.e.
related to the scale of the structure. The RVE is subjected to
a homogeneous electric field E, i.e.

1
E(x)dΩ = E, (8)
V Ω

where V is the volume of Ω, and which can be satisfied e.g.

by the follwing boundary condition:

(g) (h) φ(x) = −E · x + φ̃(x) on ∂Ω, (9)

Fig. 1 Realizations of microscopic RVE with various graphene volume
fraction. The graphene sheets are aligned parallel to X-Y plane, and where φ̃(x) is a periodic function over Ω. The effective elec-
the 2D meshes on graphene sheets are plotted. The microstructure is tric current J is defined according to (see [42]):
periodic, a graphene sheet crossing a boundary is extended on the RVE  

opposite side. a 0.53 vol%, b 0.66 vol%, c 0.79 vol%, d 0.92 vol%, e 1
1.05 vol%, f 1.19 vol%, g 1.32 vol% and h 1.58 vol% J= j(x)dΩ + js (x)dΓ . (10)
V Ω Γ

The effective (tangent) conductivity is defined as


 ∂J E
k E = . (11)
∂E

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2.2 Macroscopic problem estimation of J is directly provided by the surrogate model

based on Neural Networks. The tangent matrix k is evaluated
Considering a structure defined in a domain Ω ⊂ R3 at the from (11) by finite differences, i.e.:
macroscale with boundary ∂Ω, the equilibrium equation for
( j) 
the macroscopic problem reads as:   J i E + δE − Ji E
kT E  (21)
ij α
∇ · J = 0 in Ω, (12)
∗ ∗
φ = φ on ∂Ω φ , J · n = J n on ∂Ω J , (13) with
( j)
where ∇ · (·) is the divergence operator, and Ω φ and ∂Ω J δE = αe j , (22)
denote the Dirichlet and Neumann complementary bound-
∗ e j being a unitary vector basis and α a small perturbation.
aries, respectively. Assuming in the following that J n = 0,
the weak form corresponding to (12) is given by:

   3 Machine learning method based on neural
J φ · ∇ δφ dΩ = R φ = 0. (14)
Ω network
The problem being nonlinear, an iterative procedure is Artificial neural networks (ANN), commonly referred to as
used to solve it. In the following, a Newton method is neural networks, are massively parallel computing systems
employed. Using a Taylor expansion at first order of R(φ) inspired by the biological neural network of the human brain
k
around a known solution φ (e.g. provided by a previous i.e. an ANN model attempts to use some organizational prin-
iteration), we have: ciples used in a biological neural network like in the human
brain. Thus, ANN are information-processing mathematical
k k k
R φ + Δφ  R φ + DΔφ R φ , (15) models configured to perform tasks through a learning pro-
cess and have been extensively used by researchers across
where DΔφ R(φ) is the Gateaux derivative, given by: different disciplines in order to solve a variety of problems
in pattern recognition, prediction, optimization and cluster-
k d   ing.
DΔφ R φ = R φ + αΔφ . (16) In direct analogy to its biological counterpart, an ANN is
dα α=0
a cluster of simple processors called neurons. An artificial
Then we obtain the linearized problem: neuron, labeled k in Fig. 2, is a simple mathematical model
consisting of three essential parts: (i) the set of j = 1, . . . , n
k k synapses, each of which is characterized by its own weight
DΔφ R φ = −R φ , (17)
wk j . A signal x j at the input of synapse j is multiplied by
with the synaptic weight wk j ,1 (ii) the summation function which
sums the input signals, weighted by the respective synaptic

k  strengths of the neurons and (iii) the activation function ϕ(·)
DΔφ R φ =− k(φ k )∇ Δφ · ∇(δφ)dΩ. (18)
Ω which is used for limiting the amplitude of the output of a
neuron and its responsible for introducing nonlinearity to the
More details can be found in [42]. Discretizing (17) by network. Typical activation functions are the threshold func-
finite elements gives a linear system of equations in the form: tion and the sigmoid function. This neuron model is called
the perceptron.
k k
KT φ Δφ = −R φ . (19) In mathematical terms we can describe the neuron k of
Fig. 2 as the set of equations
Then, the electric potential is updated according to:

n
k+1 k vk = wk j x j (23)
φ = φ + Δφ (20)
j=1

and (19) is solved until a convergence criterion is reached. In and

FE2 , the estimation of J and k in (14) and (18) is performed
by solving the nonlinear RVE problem (19) at each Gauss yk = ϕ(vk + bk ) (24)
point, which induces a high level of complexity. In contrast,
in the data-driven approach proposed in the following, the 1 Synaptic weights may range in positive as well as negative values.

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Computational Mechanics (2019) 64:307–321
Fig. 2 Nonlinear model of a neuron, labeled k
where x1 , x2 , . . . , x j are the input signals; wk1 , wk2 , . . . , wkn
are the respective synaptic weights of neuron k and bk is the
bias which has the effect of applying an affine transformation
to the output vk of Eq. (23).
The architecture of an ANN is defined by the structure of
neurons in relation to each other. In general, an ANN consists
of the input layer, the hidden layer(s) and the output layer.
Depending on the presence of one or more hidden layers we
can have a single-layer network (no hidden layer) or a multi-
layer network (one or more hidden layers), also called in
the literature “Deep learning” approaches. Figure 3 depicts
the two types of networks; Fig. 3a presents a simple single-
layer network with four input source nodes and four output
neurons and Fig. 3b shows a multi-layer perceptron (MLP)
( j − h 1 − · · · − q) with with j = 6 source nodes, h 1 = 4
neurons in the first hidden layer and q = 2 neurons in the
output layer.
Moreover, the direction of the information through the
network is used in order to distinguishes different types of
networks. ANNs in which information moves only from the
input to output and not vice-versa are called feed-forward
networks while in any other case they are called recurrent.
One of the most important features of an ANN is its abil-
ity to learn the task for which is designed through examples;
provide the network with a set of input/output signals called
training samples and use it to create a mapping between the
input and the output. Basically, the training of the ANN con-
sists of ordinary steps targeting to tune the synaptic weights
so that a map that fits closely the training set is achieved.2
There exist three major learning strategies: (i) supervised
learning, in which each training sample is composed of the
input signals and their corresponding outputs, (ii) unsuper-
vised learning in which prior knowledge of the respective
outputs is not required and (iii) reinforced learning in which
the learning algorithms adjust the weights relying on infor-
mation acquired through the interaction with the model.
In this work we utilize a supervised learning strategy as
2 Training of the ANN can be considered as an optimization problem,
where the design variables are the synaptic weights.
311
(a) (b)
Fig. 3 Two simple feed-forward ANNs, a a single-layer network. The
square nodes represent the input nodes while the circular nodes represent
the basic processing neurons, b a multi-layer network with with j = 6
source nodes, h 1 = 4 neurons in the first hidden layer and q = 2
neurons in the output layer (6–4–2). Square nodes represent the input
nodes while the circular nodes represent the basic processing neurons
explained next. In the present work, the Matlab Neural
Network Toolbox has been used.
4 Construction of the surrogate model based
on ANN
4.1 Off-line RVE calculations: strategy
The key idea of this work is to construct a surrogate
model based on Neural Networks in a multilevel finite
element framework. In the present method, called Neural
Network Computational Homogenization (NN-CH), we use
a multi-layer perceptron (MLP) to construct the nonlinear
relationship between the (input) effective electric field vector
E = [E x , E y , E z ] and the (output) effective electric current
density vector J = [J x , J y , J z ]. As this relationship is not
known in advance, each set of values for E requires to solve a
nonlinear finite element problem to obtain the corresponding
J as defined in Sect. 2. To avoid theses costly calculations
at the macro scale, we propose here to define this relation-
ship through the ANN surrogate model. For this purpose, a
set of data consisting of N couples of vectors E and their
corresponding J are provided to the neural network.
The procedure for constructing the ANN-based surrogate
multiscale model is illustrated in Figs. 4 and 5 and outlined
in the following steps:
Step 1 Generate N number of electric field vectors E =
[E x , E y , E z ] to be used for the MLP training.
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312
Fig. 4 Off-line computational
in the data-driven computational
homogenization framework
RVE
nonlinear local
problem
Fig. 5 Online computational in the data-driven computational homog-
enization framework
Step 2 Run N FEM nonlinear RVE calculations, for applied
 (i)
effective electric field vectors E , i = 1, 2, . . . , N
and compute the corresponding effective current den-
 (i)
sities J , i = 1, 2, . . . , N as described in Sect. 2.
Step 3 Train the MLP using {Ei }i=1 N as inputs and {J } N as
i i=1
the corresponding outputs.
Step 4 Check for accuracy of the trained MLP.
Step 5 If the error (using appropriate metrics) is larger than
a tolerance, add new input (through steps 1–2) to the
set of data and perform step 3–5 again.
The definition of the domain in which the values of
the electric field vectors E are determined is important.
The graphene nanocomposites exhibit a linear behavior for
low amplitudes of applied effective electric field, nonlinear
behavior for larger values of the effective electric field, and
breakdown at extremely high values of effective electric field.
Thus the domain of the electric field vectors should contain
the nonlinear region but avoid the electric breakdown, which
is not included in our analysis. This step has to be checked
by preliminary simulations on the RVE. The range of values
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Computational Mechanics (2019) 64:307–321
Learning
step
...
Surrogate model
(neural network)
N preliminary
calculations
on the RVE
Fig. 6 Illustration of the LHS sampling technique for two parameters
that we used for the effective electric field are provided in
the following.
The quality in the prediction obtained by the the trained
ANN with respect to the number of data is strongly affected
by the sampling strategy. In this work, we have used the Latin
Hypercube Sampling (LHS) [47] strategy to define the initial
 (i)
set of components for the vectors E , i = 1, 2, . . . , N .
LHS is a statistical method for generating a near-random
sample of parameter values from a multidimensional distri-
bution. LHS has the advantage to converge faster than the
crude Monte Carlo simulations and reduces the variance of
the statistical estimates.
An illustration of the LHS is provided in Fig. 6 for two
parameters E x and E y . First, the parameter space is dis-
cretized into P × P discrete values. Then a set of indices are
generated randomly such that for a new set (i, j) of indices,
i∈/ Si , j ∈/ S j , where S i and S j are sets of indices already
generated.
Computational Mechanics (2019) 64:307–321 313

Table 1 Properties of the trained ANN for each study case

Case (vol%) Architecture Number of hidden layers Number of neurons/layer Number of epochs MSE (validation error)

0.53 Feedforward (3–9–3) 1 9 283 4.66 × 10−5

0.66 Feedforward (3–11–3) 1 11 256 2.64 × 10−5
0.79 Feedforward (3–13–3) 1 13 447 9.64 × 10−4
0.92 Feedforward (3–15–3) 1 15 495 8.19 × 10−4
1.05 Feedforward (3–13–3) 1 13 546 9.94 × 10−3
1.19 Feedforward (3–17–3) 1 17 885 2.24 × 10−3
1.32 Feedforward (3–18–3) 1 18 546 5.32 × 10−3
1.58 Feedforward (3–22–3) 1 22 885 8.04 × 10−2

It is worth noting that in the present study, the electric
response ANN surrogate model was constructed separately
for the different volume fractions, even though the volume
fraction could have been considered as an additional input
in the ANN model. This point will be considered in a future
study.
4.2 Numerical parameters
A series of realizations are taken for graphene volume frac-
tion ranging between 0.53 vol% and 1.58 vol% as shown
in Fig. 1. The graphene sheets are perpendicular to the z-
direction within the RVE, and their positions are randomly
distributed with uniform probability law, resulting in an
anisotropic effective electric behavior. The size of RVE is 80
nm, which has been shown in a previous study [42] as being
a converged size with respect to the effective properties. The
graphene sheets all have the same dimensions, and are par-
allelepipedic domains with dimensions 15 × 15 × 0.3 nm3 ,
leading to an aspect ratio of 50. The barrier height between
graphene and polymer Φ0 is 0.17 eV, e = 1.60 × 10−19 C,
m = 9.11×10−31 kg, h p = 6.62×10−34 J s in (4). The elec-
tric conductivity of the polymer is taken as k0 = 1 × 10−10
p
S/m and the conductivity of graphene is given by [48] as:
⎡ ⎤
8.32 × 104 0 0
k =
g ⎣ 0 8.32 × 104 0 ⎦ S/m. (25)
0 0 83.2
4.3 Validation of the surrogate model based on ANN
For each realization, 500 applied electric field vectors E
are randomly generated by LHS algorithm, where E x ∈
[−0.012, 0.012] V/nm, E y ∈ [−0.012, 0.012] V/nm, and
E z ∈ [0, 0.012] V/nm. The corresponding effective current
density J are calculated by finite element method following
the procedure described in Sect. 2 for each set of effective
electric field components. The 500 training data (E and J )
are used to train the ANN through the multilayer perceptron
regression technique. As a result, an output J can be gener-
ated for any input E belonging to the above ranges of values
by the ANN.
Table 1 depicts the properties of the trained ANN for each
case study. One common line along these ANN is the selec-
tion of the architecture for which we selected a feedforward
architecture with one hidden layer. The justification is moti-
vated by the universal approximation theorem [49] which
states that a feed-forward network, with a single hidden layer,
containing a finite number of neurons, can approximate con-
tinuous functions accurately. Moreover, since the first version
of this theorem was applied for sigmoid activation functions
we have also selected this type of activation function
2
f (x) = −1 (26)
1 + e−2x
which is nonlinear in nature as well as its combinations. We
used the Levenberg–Marquardt algorithm for the training,
which is a blend of the steepest descent method and the
Gauss-Newton algorithm, and which converges much faster
than these two methods. Table 1 shows the optimal number
of neurons of the hidden layer for each case study, the num-
ber of epochs (one forward pass and one backward pass of
all the training examples), as well as the mean squared error
(MSE) of the trained ANN over the validation data. It is clear
from these results that the ANN were not over-fitted since the
MSE error is significantly small.
In what follows, we validate the accuracy of the ANN
surrogate model by comparing the values of J obtained by
the ANN and the corresponding values computed by full RVE
calculations.
4.3.1 Unidirectional electric field
First, a uniaxial effective electric field is considered, i.e. the
components of effective electric field E y and E z are set to be
0, and E x ranges from 0 to 0.012 V/nm with a step of 0.0003
V/nm. For each set of values, we compute both the refer-
ence solution by FEM and the solution obtained by the ANN

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314 Computational Mechanics (2019) 64:307–321

surrogate model. Results are provided in Figs. 7 and 8. For −7 0.53 vol%
x 10
2.5
small graphene volume fraction (0.53 vol% and 0.66 vol%), FEM calculations
ANN model
the electric behavior is linear, while after reaching the per- 2
colation threshold, the relation between current density and

Jx (A/cm2)
1.5
electric field turns out to be nonlinear. We can note that in all
cases, the agreement between the finite element result and 1
the ANN solution is good.
0.5

4.3.2 Bidirectional electric field 0

0 0.002 0.004 0.006 0.008 0.01 0.012
E (V/nm)
In a second example, we prescribe a bidirectional effective x

electric field to the RVE. More specifically, E z is set to be (a)

zero, and E x = E y ranges from 0 to 0.012 V/nm simulta- x 10
−7 0.66 vol%
neously with a step of 0.0003 V/nm. As shown in Figs. 9 6
FEM calculations
and 10, the predictions of current density by the ANN sur- 5 ANN model
rogate model are still in very good agreement in this second
4

Jx (A/cm2)
case.
3

2
5 Numerical examples
1

In the following presented examples, a composite material 0

0 0.002 0.004 0.006 0.008 0.01 0.012
whose microstructure is characterized by an RVE containing Ex (V/nm)
randomly distributed, aligned graphene sheets, is consid-
(b)
ered (see Fig. 1). By structural calculation we do not mean
0.79 vol%
mechanical calculations, but only study the electric distri- 0.8
bution within the structure at the macro scale. The structure FEM calculations
ANN model
at the macroscale is discretized with linear finite elements. 0.6
In the FE2 method, each integration point of the structure
Jx (A/cm2)

corresponds to an RVE. Four volume fractions of graphene 0.4

sheets are considered: 0.53 vol%, 0.79 vol%, 0.92 vol% and
1.58 vol%. At the microscale, the nonlinear model described 0.2
in Sect. 2.1 is considered. The volume fraction 0.53 vol% is
below the percolation threshold, and exhibits only a linear 0
0 0.002 0.004 0.006 0.008 0.01 0.012
behavior. The other volume fractions are around or above
E (V/nm)
x
the percolation threshold, and involve a nonlinear behavior
(c)
(see Figs. 7, 8, 9, 10). Each RVE contains around 40,000
tetrahedral elements. Off-line computations have been car- 0.92 vol%
0.8
ried out according to Sect. 4 to create the initial set of data. FEM calculations
ANN model
Then, the learning phase has been carried out according to 0.6
the procedure described in Sect. 3. The off-line calculation
Jx (A/cm2)

times for each volume fraction are indicated in Table 2. It 0.4

is worth noting that the off-line computation time increases
with the graphene volume fraction. This phenomenon results 0.2
from two reasons: firstly, as the volume fraction increases, a
finer mesh is required to discretize the RVE; secondly, as the 0
volume fraction increases, the localization of electric field 0 0.002 0.004 0.006 0.008 0.01 0.012
Ex (V/nm)
around graphene sheets increases and the nonlinear behav-
ior is more pronounced, inducing slower convergence of the (d)
Newton algorithm. However, (i) the data obtained from RVE Fig. 7 Comparisons between direct simulations obtained by nonlinear
calculations are independent and can be reduced drastically FEM calculations on the RVE and the surrogate ANN model: values of
by distributing them on as many processors as available; (b) J x as a function of a unidirectional effective electric field E x , E y =
once obtained, the surrogate model can be used for many E z = 0; a 0.53 vol%, b 0.66 vol%, c 0.79 vol% and d 0.92 vol%

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Computational Mechanics (2019) 64:307–321 315

1.05 vol% −7
x 10 0.53 vol%
40 2.5
FEM calculations FEM calculations
ANN model ANN model
2
30
Jx (A/cm2)

Jx (A/cm2)
1.5
20
1

10
0.5

0 0
0 0.002 0.004 0.006 0.008 0.01 0.012 0 0.002 0.004 0.006 0.008 0.01 0.012
Ex (V/nm)
Ex (V/nm)
(a)
(a)
−7 0.66 vol%
1.19 vol% x 10
15 5
FEM calculations FEM calculations
ANN model ANN model
4
10

Jx (A/cm2)
3
Jx (A/cm2)

5
2

0 1

0
−5 0 0.002 0.004 0.006 0.008 0.01 0.012
0 0.002 0.004 0.006 0.008 0.01 0.012
E (V/nm)
x
Ex (V/nm)
(b)
(b)
0.79 vol%
1.32 vol% 2
80 FEM calculations
FEM calculations ANN model
ANN model 1.5
60
Jx (A/cm2)
Jx (A/cm2)

40 1

20
0.5
0

0
−20 0 0.002 0.004 0.006 0.008 0.01 0.012
0 0.002 0.004 0.006 0.008 0.01 0.012
Ex (V/nm)
Ex (V/nm)
(c)
(c)
0.92 vol%
1.58 vol% 40
300 FEM calculations
FEM calculations ANN model
250 30
ANN model
200
Jx (A/cm2)

20
Jx (A/cm2)

150
10
100

50 0

0
−10
0 0.002 0.004 0.006 0.008 0.01 0.012
−50
0 0.002 0.004 0.006 0.008 0.01 0.012 E (V/nm)
x
E (V/nm)
x
(d)
(d)
Fig. 9 Comparisons between direct simulations obtained by nonlinear
Fig. 8 Comparisons between direct simulations obtained by nonlinear FEM calculations on the RVE and the surrogate ANN model: values of
FEM calculations on the RVE and the surrogate ANN model: values of J x as a function of a bi-directional effective electric field E x = E y and
J x as a function of a unidirectional effective electric field E x , E y = E z = 0; a 0.53 vol%, b 0.66 vol%, c 0.79 vol% and d 0.92 vol%
E z = 0; a 1.05 vol%, b 1.19 vol%, c 1.32 vol% and d 1.58 vol%

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316 Computational Mechanics (2019) 64:307–321

1.05 vol%
Table 2 Off-line computational times for the different volume fractions
40
FEM calculations
ANN model
30 Volume fraction (vol%) Off-line computation time (h)
Jx (A/cm2)

20 0.53 12.5
0.79 47.2
10
0.92 48.9
0 1.58 120

−10
0 0.002 0.004 0.006 0.008 0.01 0.012
Ex (V/nm)
(a)
1.19 vol%
120
FEM calculations
100
ANN model

80
Jx (A/cm2)

60 (a) (b)
40 Fig. 11 Validation example: structure geometry and boundary condi-
tions
20

0 Φ (V)
0 0.002 0.004 0.006 0.008 0.01 0.012 Z
X 22.5
E (V/nm)
x
16.875
(b)
1.32 vol% 11.25
200
FEM calculations Y 5.625
ANN model
150 0
Jx (A/cm2)

Fig. 12 Electric potential field in the homogeneous structure with

100
potential difference on the corresponding end surfaces [φ(x = 0 µm) =
0 V, φ(x = 2.5 µm) = 22.5 V] by NN-CH approach. J = 0 on the
50 other boundary surfaces. Graphene volume fraction is 0.79 vol% in the
microscopic RVE
0
0 0.002 0.004 0.006 0.008 0.01 0.012
E (V/nm) analyses on different macroscopic structures, as shown in
x
(c) the next examples.
1.58 vol%
500
FEM calculations
ANN model 5.1 Validation and comparison between FE2 and
400
NN-CH
Jx (A/cm2)

300
In this first example a parallelepipedic structure, is consid-
200 ered. The geometry and boundary conditions are described
100
in Fig. 11a. The dimensions are L x = 2.5 µm, L y =
L z = 0.5 µm. A potential difference is applied on the cor-
0
0 0.002 0.004 0.006 0.008 0.01 0.012
responding end surfaces such as φ(x = 0 µm) = 0 V,
E (V/nm)
x
φ(x = 2.5 µm) = 22.5 V. The current density J = 0 on
(d) the other boundary surfaces.
The structure is discretized with 64 tetrahedral elements.
Fig. 10 Comparisons between direct simulations obtained by nonlinear
We apply both FE2 and NN-CH to solve the nonlinear mul-
FEM calculations on the RVE and the surrogate ANN model: values of
J x as a function of a bi-directional effective electric field E x = E y and tiscale problem. The obtained electric potential obtained by
E z = 0; a 1.05 vol%, b 1.19 vol%, c 1.32 vol% and d 1.58 vol% the NN-CH is shown in Fig. 12, for an RVE with 0.79 vol%.
The local electric field in an RVE is shown in Fig. 13, where
we can observe the concentration of electric field between

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Computational Mechanics (2019) 64:307–321 317

Fig. 13 Local electric field in the micro-scaled RVE of an element with

0.79 vol% graphene. The values below 0.02 V/nm is set to be zero (as
shown in scale bar) (a)

Table 3 Comparison of computation times and macroscopic current

density component J˜x between FE2 and NN-CH, for the solid sample
in Fig. 12

Volume fraction Method Computational Effective J˜x

(vol%) time (A/cm2 )

0.53 FE2 6.9 h 1.792e–7

NN-CH 10.73 s 1.789e–7
0.79 FE2 32.2 h 0.139 (b)
NN-CH 10.83 s 0.153
0.92 FE2 35.5 h 0.098
NN-CH 11.80 s 0.107
1.58 FE2 42.1 h 39.897
NN-CH 10.08 s 44.586

(c)

Fig. 14 Structural problem: geometry, boundary conditions and mesh

the neighboring graphene sheets. A comparison

 of the effec-
tive electric current density J˜x = J x (x) for both methods
is provided in Table 3 for the 4 considered volume fractions.
We can note that that accuracy of the NN-CH is very good (d)
with respect to the reference solution at low graphene volume
fraction (0.53 vol%), which is provided by the FE2 method. Fig. 15 NN-CH simulation results compared with FE2 results for the
structural composite structure, with 0.53 vol% of graphene within the
As for the other samples with higher volume fractions, the
RVE. a Electric potential field, b Electric field component E x on (z =
NN-CH results present the same magnitude with FE2 method 1 µm) slice obtained by NN-CH simulation. c Electric potential field
and the error is about 10%. Next, the computational times and d electric field component E x on (z = 1 µm) slice obtained by FE2
are compared in Table 3. if we do not count the off-line cal- computation

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318 Computational Mechanics (2019) 64:307–321

Table 4 Comparison of computation time between conventional FE2

and NN-CH for the complex structure
Volume fraction (vol%) Method Computation time

0.53 FE2 126 h

NN-CH 267.45 s
0.79 FE2 –
NN-CH 345.56 s
(a)
0.92 FE2 –
NN-CH 366.08 s
1.58 FE2 –
NN-CH 391.49 s

(b)

(a)

(c)

(b)
Fig. 17 Current density component Jx field for the composite with
0.79 vol% of graphene. a Overall view. b View on (x = 8) µm, (y =
4) µm and (z = 1) µm slices

(d) be solved without new calculations on the RVE and taking

Fig. 16 NN-CH simulation results compared with FE2 results for the
structural composite structure, with 0.53 vol% of graphene within the
RVE. a Overall current density component Jx field, b Jx on slices
(x = 8 µm, y = 4 µm, z = 1 µm) computed by NN-CH simulation.
c Overall current density component Jx field and d Jx on slices (x =
8 µm, y = 4 µm, z = 1 µm) computed by FE2 simulation
culation times, we can note that drastic computational time
reduction can be obtained: for example for the case 1.58 %,
the FE2 calculation takes 42.1 h against 10s for the NN-CH,
representing a speedup of the order of 104 .
5.2 Structural application
One advantage of the NN-CH approach is that once the surro-
gate model is constructed, then many structural problems can
advantage of the off-line calculation costs. In addition, due
to its efficiency which is close to classical FEM, meshes with
arbitrary sizes can be considered in 3D, which is nowadays
not tractable for FE2 methods. In this next example, we con-
sider the structure described in Fig. 14. The side lengths of
the domain are L x = 16 µm, L y = 8 µm, L z = 2 µm. The
diameter of the hole in the middle of the cuboid is D = 4 µm.
A mesh of 1820 tetrahedral elements is constructed. The
boundary condition is φ(x = 0 µm) = 0 V, φ(x = 16 µm) =
160 V on the corresponding end surfaces. The current density
J = 0 on the other boundary surfaces.
Results for an RVE of 0.53 vol% are shown in Figs. 15
and 16. More specifically, the potential field and electric field
component E x by NN-CH method are shown in Fig. 15a, b.
The current density on the surface is shown in Fig. 16a. In

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Computational Mechanics (2019) 64:307–321
(a)
(b)
Fig. 18 Current density component Jx field for the composite with
0.92 vol% graphene. a Overall view. b View on (x = 8) µm, (y =
4) µm and (z = 1) µm slices
(a)
(b)
Fig. 19 Current density component Jx field for the composite with
1.58 vol% graphene. a Overall view. b View on (x = 8) µm, (y =
4) µm and (z = 1) µm slices
Fig. 16b, a local view on slices in three different directions is
provided. For this case, we have compared the computational
times for both FE2 and NN-CH. For NN-CH, the calculation
took 267.45 s with 12 parallel workers, against 126 h for FE2
(see Table 4). A comparison of the different fields by FE2
319
is provided in Figs. 15c, d and 16c, d, showing a very good
agreement.
The results for the other volume fractions 0.79 vol%,
0.92 vol% and 1.58 vol% are provided in Figs. 17, 18 and 19.
For these calculations, we did not perform FE2 calculations
due to predicted unreasonable computational times. Compu-
tational times for NN-CH are provided in Table 4.
6 Conclusion
In this work, we have proposed a data-driven multiscale
method based on Neural Networks to drastically reduce the
computational times in nonlinear multiscale analyses. The
main idea is to compute a set of preliminary, off-line calcula-
tions which are used to construct a surrogate model provided
by a Neural Network. More specifically, a series of nonlinear
electric conduction calculation have been performed on RVE
containing graphene sheets embedded in a polymer matrix.
The nonlinear effects are due to a model of electric tunnelling
effect at the scale of graphene sheets. Then, for a series of
applied effective electric fields, the corresponding effective
electric current densities are computed numerically by finite
elements on the RVE. The whole set of data are then used to
train a Neural Network which is able to provide the effective
electric current density for a given applied effective electric
field. At the macroscopic scale, the nonlinear problem can
then be solved without any new RVE calculation to provide
the constitutive relationship at each Gauss point, by using
the surrogate model instead. We have shown than drastic
computational savings (of the order of 104 ) can be obtained
during the online calculations, reducing the FE2 calculations
times to the ones of a simple FEM analysis with equivalent
accuracy.
Acknowledgements The financial support from Institut Universitaire
de France (IUF) is gratefully acknowledged for JY.
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