Nano Materials Science 1 (2019) 121–130

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Nano Materials Science

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Anisotropic and asymmetric deformation mechanisms of nanolaminated

graphene/Cu composites
Shayuan Weng a, Huiming Ning a, c, *, Tao Fu a, Ning Hu a, b, **, Shu Wang a, Kaiyan Huang a,
Xianghe Peng a, H. Jerry Qi d, Cheng Yan e
a
College of Aerospace Engineering, Chongqing University, Chongqing, 400044, PR China
b
Key Laboratory of Optoelectronic Technology and Systems of the Education Ministry of China, Chongqing University, Chongqing 400044, PR China
c
State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Changsha 410082, PR China
d
The George W. Woodruff School of Mechanical Engineering, Renewable Bioproduct Institute, Georgia Institute of Technology, Atlanta, GA, 30332, United States
e
School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology (QUT), 2 George Street, G.P.O. Box
2434, Brisbane, Australia

A R T I C L E I N F O A B S T R A C T

Keywords: We conducted molecular dynamics (MD) simulations of tension and compression along the <112> direction and
Deformation Mechanisms MD simulations of compression along the <110> and <111> directions on nanolaminated graphene/Cu (NGCu)
Molecular Dynamics composites to investigate the effects of the incorporated graphene and the deformation mechanisms related to the
Graphene/Cu Composites
loading direction. The deformation behavior and the defect structures were found to be strongly dependent on the
Interface
Twin
loading conditions. An asymmetric tension-compression deformation behavior was thus found in graphene/Cu
nanolaminates under the <112> loading, which was dominated by stacking faults and deformation twins formed
by dislocation slide under tension and compression, respectively. High density and ordered nanotwins were
formed at the graphene/Cu interfaces. Two different formation mechanisms of the twins were found under the
<112> compression, and the nucleated twins were easy to be thickened with the assistance of the graphene
wrinkles. Multiple twins were formed under the <110> compression by the dislocation cross-slip. This study
provides a way to introduce graphene reinforcement and twin boundary to Cu matrix composites and design
nanotwinned graphene/Cu composites with excellent mechanical performance.

1. Introduction For example, Mg-based nanocomposites reinforced by 1.2 vol% graphene

Graphene has been widely employed as a nanofiller to enable various
functions to polymer and metal matrixes such as electrical and thermal
conductivity, and resistance against corrosion [1,2]. Recently, graphe-
ne/metal composites inspire wide interests in exploring new sensors,
catalysts, and hydrogen storage devices, in which the graphene/metal
interface is believed to play an important role to the development of
these nanocomposites [3–5]. An increasing attention on the mechanical
properties of these graphene/metal composites keeps pace with the
exploitation of graphene/metal functional devices because these me-
chanical properties being strongly dependent on the applicable envi-
ronment and the lifetime of the devices [6–8].
It has been demonstrated that graphene addition improves the me-
chanical performance of the matrix metal phases significantly [9–11].
nanoplatelets have a microhardness 78% higher than that of pure Mg
[12]. The elastic modulus and hardness of Cu/Graphene composites is
increased by 65% and 75%, respectively, with the addition of 0.8 vol%
graphene nanoplatelets [13]. In the aforementioned composites, re-
searchers have been devoted to uniformly dispersing graphene inclusions
in the matrix. Recently, some attempts in the microstructure design of
graphene/metal composites have heaved in sight. Layer by layer struc-
tures are found to achieve significant strengthening effects as a result of
dislocation confinement [14,15]. Nanolaminated graphene/metal
nanopillar composites have been synthesized by Kim et al. The
compression test results showed ultra-high strengths of 1.5 GPa and
4.0 GPa for graphene/Cu and graphene/Ni nanolayered composites,
respectively [16]. In addition, the flow stress of graphene/Al nano-
laminated micro-pillars is 137% higher than that of pure Al pillars, and

* Corresponding author. College of Aerospace Engineering, Chongqing University, 174 Shazheng St, Shapingba District, Chongqing 400044, PR China.
** Corresponding author. College of Aerospace Engineering, Chongqing University, Chongqing, 400044, PR China.
E-mail addresses: ninghuiming@cqu.edu.cn (H. Ning), ninghu@cqu.edu.cn (N. Hu).

https://doi.org/10.1016/j.nanoms.2019.02.009

Available online 21 March 2019

2589-9651/© 2019 Chongqing University. Production and hosting by Elsevier B.V. on behalf of KeAi. This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/).
S. Weng et al.
Fig. 1. Schematics of the graphene/Cu sample.
the strengthening efficiency is found to rely on both the graphene con-
centrations and laminate orientation [17]. However, the strengthening
effect in the aforementioned graphene/metal composites is still limited
to the intrinsic strength of graphene and its obstructive ability for
dislocation movements.
Interfaces are believed to play crucial roles in controlling the overall
mechanical and physical properties in structural and functional materials
[18–20]. Twin interfaces have drawn considerable attentions among
various interface types in many applications because they can simulta-
neously realize high strength and ductility, which are usually known to
be mutually exclusive [21–23]. However, deformation is mainly
accommodated by the dislocation slide in metals with high stack fault
energy during the loading process. Thus, deformation twinning is rela-
tively difficult in copper due to its multiple slip systems which are easier
to activate. Li et al. confirmed that dislocation movement is the main
deformation mechanism of graphene/Cu nanolaminated composites by
progressive compression stress relaxation experiments [24]. However,
Lin et al. found that the high density of deformation twins can be pro-
duced around the graphene/iron interfaces under shock waves, and then
increases the stability of dislocation hardening and compressive residual
stress by blocking the dislocation movement, which prevents the crack
initiation and crack propagation, and improves the fatigue life of the
components [10]. In addition, molecular dynamics (MD) simulations
predicted that deformation twinning can be formed in Cu, Au and Ag
under the compression of nanolayered graphene metal composites [25].
The observation of deformation twins in graphene/metal composites
shows the possibility to concurrently introduce graphene reinforcement
and twin boundary strengthening.
To date, different deformation behaviors have been observed or
predicted in graphene/Cu nanolaminated composites [10,24], while the
mechanisms of graphene addition are yet to be understood. In this work,
we conducted MD simulations of tension and compression along the
<112> direction and MD simulations of compression along the <110>
and <111> on nanolaminated graphene/Cu (NGCu) composites to
investigate the effects of graphene and their deformation mechanisms.
2. Molecular dynamics model
In the present work, we considered graphene packed on the Cu (111)
surface which is found to grow high-quality monolayer graphene with a
high area coverage and a short growth time [26]. The length of the
samples in the x, y, and z directions is 266 Å, 256 Å and 145 Å, respec-
tively, as shown in Fig. 1. The coordinate system is defined by the Cu
matrix crystallographic orientations as x/[112], y/[110], and z/[111].
Zigzag and armchair directions of the graphene layers were aligned
parallel to the x and y directions in intact graphene/copper samples. The
lattice mismatch between Cu and graphene lattice is around 3.5% [27,
28].
The embedded atom method (EAM) potential [29] can well describe
the interaction between metal atoms, and has been widely used to
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Nano Materials Science 1 (2019) 121–130
Fig. 2. σ - ε curves of compression and tension along the <112> direction.
investigate the mechanical behavior of metallic materials [30–36].
Therefore, the EAM potential was selected to describe the interaction of
Cu atoms [37]. The interaction between carbon (C) atoms of graphene
was calculated by the reactive empirical bond order (REBO) potential
[38]. The van der Waals interaction between the C and Cu atoms is
usually described by Lennard-Jones (LJ) potentials [39], which have
been used successfully to investigate the peeling [40], thermal conduc-
tance [41] and deformational behavior [39,42] of graphene/metal
composites. Therefore, in this work, a set of commonly used LJ param-
eters with equilibrium separation σ (C–Cu) ¼ 3.0825 Å, potential depth
ε(C–Cu) ¼ 0.02578 eV and the cutoff rc ¼ 2.5σ (C–Cu) were adopted
[43–45].
Before loading, the models were optimized by the conjugate gradient
algorithm to obtain an energy-minimized system. The samples were
further relaxed using an isothermal-isobaric (NPT) ensemble by a Nose-
Hoover thermostat [46] and a Nose/Hoover pressure barostat [47] at a
constant temperature of 10 K, and the pressures in the x, y and z di-
rections were set to zero for the duration of 60 ps. Tensile and
compression along the loading axis was subsequently applied to the
models at a strain rate of 1  109 s1. During the loading process, the
isothermal-isobaric (NPT) ensemble was employed to keep the temper-
ature and the pressure to be zero in the other two directions. Periodic
boundary conditions were applied in three directions.
All MD simulations were conducted using the Large-scale Atomic/
Molecular Massively Parallel Simulator (LAMMPS) [48]. The Open
Visualization Tool (OVITO) developed by Stukowski [49] was employed
for post-processing atomistic data obtained from the MD simulation. The
dislocation extraction algorithm (DXA) [50] was used to identify the
local environment of particles and assign a structure type (FCC, BCC,
HCP, etc.) to each particle. This method can be further used to identify
dislocations in a crystal and determine their Burgers vectors.
3. Results and discussion
3.1. Asymmetry mechanical responses and twinning mechanisms
We conducted uniaxial tension and compression simulations on the
graphene/Cu model along the x direction, i.e., the <112> crystalline
direction. The stress-strain (σ - ε) curves are plotted in Fig. 2, which
presents obvious asymmetry responses. It is found that the tensile curve
underwent a gradually increasing trend again after the first peak, and
then reached the second peak before the final failure. While for the
compressive curve, the stress dropped sharply and then reached a small
platform before entering the final failure. The critical strain of the first
peak, i.e., the yield strain under compression was much smaller than that
during tension, and a relatively lower yield stress occurred in compres-
sion despite a higher modulus was observed during the elastic stage,
which is different from the usual asymmetry behavior of bare Cu where
S. Weng et al. Nano Materials Science 1 (2019) 121–130

Fig. 3. Dislocation nucleation of (a–c) tension and (d–f) compression along the <112> direction; (a), (b), (d), and (e) are colored by CSP, (c) is colored by the
identified structure type, and (f) is the σxz distribution of the graphene layer.

the potential mechanisms of the asymmetric stress-strain curves.

Table 1
The first drops of the stress-strain curves indicate the transition from
Schmidt factors of dislocations nucleated during loading.
elasticity to plasticity, where dislocations nucleate as shown in Fig. 3.
Loading Dislocation Schmidt factor The graphene/Cu interfaces were found to work as the dislocation
<112> Tension (111)[121] 0.392 sources in both tension and compression loadings, while two main dis-
(111)[ 211] 0.392 crepancies were found in the dislocation nucleation activity. In the ten-
<112> Compression (111)[ 112] 0.314 sion case, we found the nucleated dislocations to be (111)[121] partials
and (111)[ 211] partials (Fig. 3(a)-(c)). These two-group dislocations
the yield stress under compression is usually greater than that under with Burgers vector of 16aCu<112> on different slide planes; however, it is
tension [51]. In the plastic stage, the compressive curve went to the not preferred during compression. In the compression case, the nucleated
plastic flow stage quickly with a rather low stress state after the first peak dislocations slid parallel to the (111) planes, all dislocations were iden-
and the subsequent small platform. The microstructure evolution during tical (111)[ 112] partials (Fig. 3(d), (e)). It is generally accepted that the
compression and tension would be compared and analyzed to uncover dislocation activities in FCC materials obey the Schmidt law, and the

Fig. 4. Dislocation activities at a tensile strain of (a) 0.103, (c) 0.105, and (d) 1.36 colored by lattice structure types, and (b) the graphene layer colored by height.

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S. Weng et al.
Fig. 5. (a)–(e) Formation of deformation twinning, and (f) stacking sequence evolution for twinning under compression.
most favorable dislocation systems can be predicted by the law referring
to their Schmidt factors. We calculated the Schmidt factors of the
observed dislocations during compression and tension as listed in
Table 1. During tension, the two-group dislocations possessed identical
Schmidt factors of 0.392 which was the largest value under the <112>
loading, accounting for the simultaneous nucleation during loading.
While the Schmidt factors of dislocations nucleated under compression
were 0.314, smaller than the former value. Schmidt's law predicts that
the identical dislocation systems with the same Schmidt factor should be
activated under tension and compression, which is no longer consistent
with the behaviors of graphene/Cu composites. Furthermore, the
nucleation of dislocations with a lower Schmidt factor is supposed to
require higher stress according to the Schmidt law τ c ¼ σ *μ, where, τ c is
the critical shear stress for dislocation slide, and μ is the Schmidt factor.
However, a higher yield stress was found during tension with a value of
17.64 GPa compared with 16.95 GPa during compression.
The other discrepancy is the morphology of the graphene layers. From
Fig. 3(d) and (e), we can see some local wrinkles in the graphene layers
under compression, which was not found under tension. Some disloca-
tions developed beneath and upon the winkles’ surroundings. A wrinkle
with an amplitude of 1.4 Å arose before the nucleation of any dislocation,
which means that the wrinkle was induced by the intrinsic deformation
of graphene rather than the influence of the dislocation activities. The
wrinkles introduced an obvious non-uniform shear stress distribution as
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indicated in Fig. 3(f). Maximum stress located at the valley and crest of
the wrinkled graphene and facilitated the nucleation of the non-favorable
dislocations with a lower Schmidt factor but parallel slip planes to the
wrinkles.
After the first drop, the stress of the graphene/Cu nanolaminates
under tension reached a plastic strengthening stage where abundant
dislocation slides and cross slips developed as shown in Fig. 4(a) and (c)
and 4(d). With the increase of the strain, dislocations on two inclined slip
planes propagated rapidly (Fig. 4(a) and (c)), while the two-group
dislocation preferred to nucleate from traces parallel to the x-axis. It is
found that the graphene layer was slightly wavy with a smaller amplitude
of only 0.5 Å due to the Poisson's effect other than the amplitude of the
graphene under compression (Fig. 4(b)). As a result of identical inter-
section angles between two slip planes and xoz plane, two-group dislo-
cations nucleated and propagated regularly. After the propagation and
cross slip of dislocation, there were some twins formed as indicated by
the yellow arrows in Fig. 4(d). These twins were found to have only 1–2
layers of atoms in thickness. Therefore, it is no doubt that the plastic
deformation was still dominated by the stacking faults formed by dislo-
cation slide before the abrupt second drop caused by the crack of the
graphene.
Fig. 5 shows the formation of deformation twins during compression.
Two slip systems were greatly activated by the wavy graphene/Cu in-
terfaces including parallel (111) (β) and (111) (α) slip planes as shown in
S. Weng et al.
Fig. 6. (a)–(c) Plastic deformation process under compression, deformation twins found in (d) graphene/Fe composites under shock loading [10], (e) graphene/Cu
composites after annealing [54].
Fig. 5(a). A perfect dislocation split into two Shockley partials on β1 and
β2 slip planes bounded by the stacking faults 1 and 2, CD → Cβ þ βD.
Then, the partial dislocation Cβ formed a stair rod dislocation αβ at the
intersection between the α and β planes and a partial dislocation Cα on
the α1 and α2 slip planes by a stair-rod cross-slip mechanism [52]
(Fig. 5(b)), Cβ → Cα þ αβ 6a ½121ð111Þ → 6a ½211ð111Þ þ 6a ½110. The two
partials on neighboring α slid towards each other and met, as shown in
Fig. 5(b) and (c). When they further slid against the junction (Fig. 5(c)
and (d)), the deformation twin was then formed gradually. Fig. 5(f)
shows the configuration of the formed twin and the evolution of the
stacking sequences. Due to the effect of the graphene/copper interfaces,
there was sufficient source for the parallel slip systems and cross-slip
activities, which contributed to the formation of the deformation twins.
While it is difficult for this nucleated twins to be thickened further
because the successive slip planes are needed to encounter with each
other [53], the twins found during compression was only 1–2 atomic
layers.
The compressive curve reached a small platform after the nucleation
of dislocations. Fig. 6(a)-6(c) show the plastic deformation process of the
graphene/Cu composites. It is shown that high ordered and uniform
deformation twins were formed during the small platform. Deformation
was accommodated by the formation and thickening of the twins during
this region as shown in Fig. 6(a) and (b). After that, the stress fell to a flow
state, and the plastic deformation was dominated by the nucleation of
dislocations on the planes inclined and parallel to the interfaces, the
latter is known to be a weakening dislocation activity [15]. Unlike the
deformation twin formed under tension in Fig. 4, the compressive twins
were highly ordered and easy to grow thicker. The results are in coin-
cident with the experimental observations for graphene/iron (Fig. 6(d))
[10] and graphene/Cu (Fig. 6(e)) [54,55] where deformation twins are
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Nano Materials Science 1 (2019) 121–130
found at the interfaces. Graphene layers facilitate the formation of
high-density nanotwins and give ultra-strength to the composites [10,55,
56].
Two different formation mechanisms (I and II) for twins were found
as illustrated in Fig. 7(a) and (b). The first one (I) was successive
nucleation of partials from the graphene/Cu interfaces. The wrinkles of
graphene induced by the compressive strain were a key factor for the
successive partials on neighboring slip planes. The partials sliding to the
adjacent interfaces induced more wrinkles on graphene, which further
caused the formation of twins. The slide of the successive partials on
neighboring planes changed the copper atom stack sequences layer by
layer as shown in Fig. 7(a), and the twin was gradually thickened.
Fig. 7(b) shows another formation mechanism (II) for deformation twins
which were also found during compression. The partials on the separated
slip plane were nucleated and successively produced stacking faults on
planes 7, 3, and 5, the origin stacking sequence BCABCABCAB was then
changed into BCACACACAB and a six-layer ACACAC stacking fault area
was found (six layered red atoms in Fig. 7(b)). Then, a partial was
nucleated from the opposite side of the interface on an even plane 6,
further changing the sequence into ABCBCBACAB. Another partial was
subsequently formed at plane 8 and finally changed that into CAB-
ACBACAB. A 5-layer twin was completed by the successively nucleated
partials on odd and even slip planes.
It should be noted that the second formation mechanism had some
similarity with that found by Wang et al. [57], where the deformation
twins are formed by the emissions of partial dislocations on three
neighboring slip planes with a 1-3-2 sequence. The mechanism in our
work does not emphasize the 1-3-2 stacking faults. In this work, the key
to form twins by mechanism II is the successive partials on the odd and
even slip planes. A formation of stacking 1 and 3, and then 2 and 4, will
S. Weng et al.
Fig. 7. (a) and (b) two formation mechanisms of deformation twins.
form a 4-layer twin, and a formation of stacking 1 and 3, 5, and then 2
and 4 will form a 5-layer twin, and so forth. The abundant source of
dislocations on successive planes is an important factor for both mech-
anisms, but mechanism II needs a high energy state due to the formation
of ACACAC HCP stacking and the severe distortion of the graphene/Cu
interfaces.
An asymmetric tension-compression deformation behavior was thus
found in the graphene/Cu nanolaminates under the <112> loading,
which was dominated by dislocation slide formed stacking faults and
deformation twins under tension and compression, respectively.
Compressive and tensile loading will activate different twinning mech-
anisms with different thickening capabilities, which might provide a
reference to the preparation and design of nanotwinned graphene/Cu
composites with excellent mechanical performance. Highly ordered and
uniform compressive twins have been found benefiting from the layered
graphene/Cu interfaces which is consistent with the experimental
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Nano Materials Science 1 (2019) 121–130
observation [10,55]. Whether the same twins will be initiated under
compression along the other directions remains unknown. Thus, it is
necessary to explore the deformation under compression along different
directions.
3.2. Anisotropic mechanical responses of graphene/Cu nanolaminates
To investigate the anisotropic mechanical responses and deformation
behaviors of graphene/Cu nanolaminates, compressive strain was
imposed on the x (<112>), y (<110>), and z (<111>) directions,
respectively. The σ – ε curves are plotted in Fig. 8(a). It is found that the
elastic modulus of graphene/metal nanolaminate under the <110>
compression was higher than that under the <112> compression, while
both were much higher than that under the <111> compression. Under
the <111> compression, the upper and bottom surfaces were composed
of copper layers, and the initial elastic stage was mainly accomplished by
S. Weng et al. Nano Materials Science 1 (2019) 121–130

Fig. 8. (a) <112>, <110> and <111> compressive σ – ε curves, (b) intersection angles between the graphene bonds and loading axis.

Fig. 9. Top view of deformation under (a) <112>, (b) <111>, (c) and (d) <110> compression.

the shortening of the interatomic distance between Cu atoms or Cu–C
atoms. While under the <110> and <112> compression, the loading
axis was parallel to the graphene planes and the initial compressive strain
was accommodated by the shortening of the interatomic distance of the
Cu–Cu and C–C bonds which were stronger and led to a higher elastic
modulus. For pure monocrystalline cooper, the elastic modulus under the
<110> compression should be the same as that under the <112>
compression considering the equation below:

   deflection between the adjacent graphene layers [58]. The electron
1 1
¼ S11  2 S11  S12  S44  l2i1 l2j2 þ l2j2 l2k3 þ l2i1 l2k3
Eijk 2
where Eijk is the Young's modulus in the [ijk] direction; li1, lj2, and lk3 are
the direction cosines of the direction [ijk], and Sij is the compliance
constants.
The discrepancy of elastic moduli along the <110> and <112> di-
rections may result from the anisotropic compressive properties of the
graphene layers. Liu et al. found that the electron density cluster of
adjacent carbon atoms along the armchair direction form a constrained
hinge connecting adjacent graphene layers, which limits the relative
(1) density in the zigzag-along graphene was uniformly staggered and
resulted in unconstrained hinges between the graphene layers. In view of

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S. Weng et al.
Fig. 10. (a)–(c) Formation of V-shaped twins, (d) Thompson notation for
dislocation reactions.
the anisotropic responses in our work, it is found that, when the
compressive strain was imposed along the x direction, all graphene
interatomic bonds intersected with the loading axis with different angles,
while 1/3 of the bonds were aligned with the loading axis working as
bracing bars under the <110> compression, as denoted in Fig. 8(b).
Therefore, the composites showed a higher elastic stiffness under the
<110> compression as a result of anisotropic elastic reinforcements of
Fig. 11. Morphology of graphene under (a) <112> tension, (b) <111> compression, (c) <110> compression, (d) <112> compression.
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Nano Materials Science 1 (2019) 121–130
the graphene layers.
In the plastic stage, anisotropic deformation behaviors have been
found under compression along different axes. The deformation of the
graphene/Cu nanolaminates was found to be dominated by twinning
under compression along the <112> and <110> directions, and by
dislocation slide under compression along the <111> compression. As
discussed above, dislocation on successive parallel (111) planes nucle-
ated and formed twins under the <112> compression. The plastic
deformation under the <111> compression was mainly accommodated
by the slide of dislocation on the (111), (111) and (111) planes, leading
to formation of numerous intersect stacking faults as shown in Fig. 9(b).
Some thin twins were formed by the cross slip mechanism which has
been discussed in Section 3.1. The formation of this kind of twin needs
the activation of more than two slip systems. As for the <110>
compression, dislocations on the (111) and (111) planes were simulta-
neously activated due to the identical Schmidt factors, as shown in
Fig. 9(c). Because of reactions of dislocations on the (111) and (111)
planes, multiple deformation twins were found as shown in Fig. 9(d).
Most of the twins are V-shaped, and some of them are nearly T- and X-
shaped.
Fig. 10 shows the formation of the V-shaped deformation twins,
where Fig. 10(a)-10(c) show the atomic formation process. Fig. 10(d) is
the Thompson notation for involved dislocation reactions. Stacking faults
on the α and β planes met each other and Cβ partial dislocation on the β
plane dissociated into a perfect dislocation CD, a twinning partial Dα in
the cross-slip plane α, and a stair-rod dislocation αβ, Cβ → CD þ Dα þ αβ.
Dα glided on a α plane to nucleate a twin, and αβ pined at the intersection
of the α and β planes. Perfect dislocation CD was then cross slipped onto
the adjacent β plane forming two partials Cβ and βD. Partial βD led to the
twin formation on the β plane resulting in a V-shaped deformation twin
(Fig. 10(b)). In addition, partial Cβ could repeat the above reactions
causing the thickening of the twins as shown in Fig. 10(c). The formation
of the V-shaped deformation twins is consistent with the experimental
S. Weng et al.
observation and theoretical analysis of Zhu et al. [59] According to their
analysis, the T- and X-shaped twins can also be formed by the reaction of
dislocations on the α and β planes, which was verified in our work.
To conclude, the anisotropic and tension-compression deformation
behaviors have been found and analyzed for graphene/Cu nano-
laminates. It is found that deformation was dominated by twinning under
in-plane compression of the nanolaminates. Parallel and uniform twins
were found under the <112> compression, but multiple twins were
found under the <110> compression. The discrepancy of the
morphology of the deformation twins should be attributed to the acti-
vation of different slip systems under the effects of the graphene/Cu
interface. However, those slip systems were also initiated during the
<112> tension and <111> compression, but a few twins were formed by
cross slip. The morphology of graphene and interfaces at an identical
strain of 0.77 are illustrated in Fig. 11 to explain this phenomenon. Large
corrugations were found under in-plane compression as shown in
Fig. 11(c) and (d), while it was comparatively flat for the interface under
the <112> tension and <111> compression (Fig. 11(a) and (b)). The
formation of thick twins led to highly distorted interfaces, and the cor-
rugations of graphene under compressive strain facilitated the thickening
of twins, and thus the shape of corrugations was related to the
morphology of the deformation twins. It can be concluded that the
activation of the slip systems and the corrugation of graphene were the
key to the formation of the deformation twins.
4. Conclusions
In this work, MD simulations of tension and compression along the
<112> direction and MD simulations of compression along the <110>
and <111> direction on nanolaminated graphene/Cu (NGCu) com-
posites were performed to investigate the effects of the incorporated
graphene and the deformation mechanism. An asymmetric tension-
compression deformation behavior was thus found for graphene/Cu
nanolaminates under the <112> loading, which was separately
dominated by stacking faults and deformation twins formed by dislo-
cation slide under tension and compression. The deformation behaviors
and twin structures of graphene/Cu nanolaminates under compression
was dependent in orientation. High density and ordered nanotwins
were formed at the graphene/Cu interfaces in accordance with the
experimental observations. Two different formation mechanisms for
twins were found under the <112> compression, and the nucleated
twins were easy to thicken with the assistance of graphene wrinkles.
Moreover, multiple twins were found under the <110> compression by
the dislocation cross-slip. This study provides a way to introduce gra-
phene reinforcement and twin boundary to Cu matrix composites and
design nanotwinned graphene/Cu composites with excellent mechan-
ical performance.
Acknowledgments
The authors acknowledge the financial support from National Natural
Science Foundation of China (grant nos. U1864208, 51603022,
11632004, 11802045), Fundamental Research Funds for the Central
Universities (grant no. 106112017CDJXSYY0001), the Key Program for
International Science and Technology Cooperation Projects of Ministry of
Science and Technology of China (grant no. 2016YFE0125900), State
Key Laboratory of Advanced Design and Manufacturing for Vehicle Body
(grant no. 31715007), and the Postdoctoral Program for Innovative
Talents of Chongqing (grant no. CQBX201804), the China Postdoctoral
Science Foundation funded project (grant no. 2018M631058).
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