Article Mechanical Enhancement of An Aluminum Layer by Graphene Coating

ARTICLE
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Mechanical enhancement of an aluminum layer by graphene coating

Ahmet Semih Erturk, Mesut Kirca,a) and Levent Kirkayakb)
Department of Mechanical Engineering, Istanbul Technical University, Istanbul 34437, Turkey
(Received 7 March 2018; accepted 9 July 2018)
In this paper, mechanical characteristics of the aluminum layer coated with graphene are
investigated by performing numerical tensile experiments through classical molecular dynamics
simulations. Based on the results of the simulations, it is shown that coating with graphene
enhances the Young’s modulus of aluminum by 88% while changing the tensile behavior of
aluminum with hardening–softening mechanisms and significantly increased toughness.
Furthermore, the effect of loading rate is examined and a transformation to an amorphous phase is
observed in the coated aluminum structure as the loading rate is increased. Even though the
dominant component of the coated hybrid structure is the aluminum core in the elastic region, the
graphene layer shows its effects majorly in the plastic region by a 60% increase in the ultimate
tensile strength. High loading rates at room temperature cause the structure transforms to an
amorphous phase, as expected. Thus, effects of loading rate and temperature on amorphization
are investigated by performing the same simulations at different strain rates and temperatures
(i.e., 0, 300, and 600 K).
I. INTRODUCTION all those studies, in recent years, with the purpose of

As one of the carbon-based nanomaterials with modulating the behavior of metallic materials which have
extraordinary properties, graphene has attracted tremen- a wide range of industrial applications, graphene–metal
dously more attention by researchers since its isolated composites have also entered into the interest zone of
characterization in 2004 by Novoselov.1 Owing to its researchers.
chemical bonding characteristics as a carbon allotrope Among those initial studies, Lin et al.19 observed the
similar to its conjugates such as carbon nanotubes, it has mechanical strength and fatigue life of graphene–iron
excellent mechanical, thermal,2 and electrical properties.1 composites concluding that graphene addition by using
For instance, it is branded as the strongest material3 with laser sintering increased the strength and fatigue life of
1.06 TPa Young’s modulus4 and 130 6 10 GPa tensile iron. Similarly, Kim et al.20 investigated the mechanical
strength.5 properties of graphene–copper and graphene–nickel com-
In addition to many other studies focusing on the posites by reporting that graphene addition enhances the
chemical, physical, and electrical properties of gra- strength of copper and nickel. Furthermore, Zhang and
phene,6–14 its hybrid applications in combination with Zhan21 used a modified semipowder method to produce
other materials are also investigated extensively. Majority graphene–copper and graphene–nickel composites which
of those studies are related to graphene nanocomposites present yield strength enhancements by 49.1% and 64.5%
with polymeric matrix constituent. For instance, Kuilla for copper and nickel, respectively. In the literature, it is
et al.15 presented the improvements in the properties also noticed that the majority of the experimental studies
of the graphene composites with different types of about the investigation of graphene–metal composites
polymers. With a different point of view, Cui et al.16 consider aluminum as the metal constituent owing to
investigated the graphene–polymer composites for gas wide range of applications of aluminum. Different
barrier applications. To enhance the mechanical behavior manufacturing techniques including powder metal-
of glass fiber–polymer composites, Chen et al.17 utilized lurgy,22–24 semipowder method with hot extrusion,25
graphene to reinforce glass fibers. As an additive material, mechanical alloying,26 cryomilling with hot extrusion,27
graphene was also examined within the polymer electro- semisolid sintering with ball milling,28 and ball milling
lytes to demonstrate effects on the structural, thermal, and with hot isostatic pressing and extrusion29 have been
electrical characteristics of the electrolytes.18 Apart from utilized to produce the sample of graphene–aluminum
composites. Despite the abundance of different
manufacturing methods, roughly similar improvements
Address all correspondence to these authors.
a)
e-mail: kircam@itu.edu.tr realized on the mechanical properties are reported such as
b)
e-mail: kirkayak@itu.edu.tr 62% increase in tensile strength22 and approximately
DOI: 10.1557/jmr.2018.261 50% increase in yield strength.24
J. Mater. Res., 2018 Ó Materials Research Society 2018 1

A.S. Erturk et al.: Mechanical enhancement of an aluminum layer by graphene coating
Difficulties and high expense of performing nanoscale For the purpose of representing the atomic interactions
experiments with different materials and boundary con- between the metal atoms (i.e., aluminum), the embedded
ditions impel researchers to conduct numerical experi- atom method is used by a potential file called “AlCu.eam.
ments through atomistic modeling of these nanostructures. alloy”. In the file, the total energy of an atom m is
In this regard, molecular dynamics (MD) simulations that calculated by
are widely used to investigate the mechanical behavior of !
nanomaterials can be used to investigate the behavior of X 1X
realistic atomistic systems. Thus, there are many MD- Em ¼ Fa qb ðrmn Þ þ u ðrmn Þ ; ð1Þ
n6¼m
2 n6¼m ab
based studies focusing on the behavior of graphene.30–37
However, the number of numerical studies about gra-
phene–metal composites are very limited. In one of these where F is the embedding energy, q is the atomic electron
limited studies, Kim et al.20 performed MD simulations of density, u is the pair potential interaction, r is the
graphene–nickel composites to observe deformation mech- distance between the atoms, and a and b are the element
anisms such as dislocations and slip steps at the metal– types of atoms m and n. For the interaction between Al
graphene interface. Moreover, Fereidoon et al.38 examined atoms, both a and b are selected as Al atoms in the file.
a hybrid graphene–TiO2 structure by MD simulations to For the carbon–carbon interactions, adaptive intermolec-
determine the mechanical properties of that nanocompo- ular reactive empirical bond order potential, which has
site. Along the same line, Bashirvand and Montazeri39 the graphene lattice parameter of 1.42 Å, is utilized.42 For
used MD simulations to investigate the mechanical hybrid interactions between aluminum and carbon atoms,
behavior of graphene–copper composites. Morse potential is used with the parameters taken from
Motivated from the fact that the number of studies the literature.43
concentrated on the coating of metals with graphene is
very limited, this study presents the tensile behavior of
a graphene-coated aluminum layer by providing detailed
deformation mechanisms and the mechanical enhance-
ment compared to the uncoated aluminum layer. With
this purpose, first, the atomistic model of the graphene-
coated aluminum specimen is prepared by using an
armchair graphene sheet. The coated specimen, which
is thermalized at 300 K, is subjected to tensile loading at
different strain rates. Second, microstructural evolution of
the coated specimen is monitored to explain the driving
deformation mechanisms observed as a result of graphene
coating. Furthermore, the study continues with an in-
vestigation about the effects of loading rate and temper-
ature on the transformation characteristics of the coated
specimen to an amorphous solid.
FIG. 1. Atomistic model of the graphene coated aluminum layer.
II. ATOMISTIC MODELING AND SIMULATION
DETAILS
To investigate the mechanical properties of metallic
plates coated by a graphene sheet in the atomistic detail,
classical MD simulations are performed by utilizing
a widely used open source code, namely LAMMPS,
(i.e., Large-scale Atomic/Molecular Massively Parallel
Simulator), which is developed by Sandia National
Laboratories (Albuquerque, New Mexico).40 The atom-
istic model used for simulations is generated by placing
a graphene sheet, which is selected as an armchair
pristine graphene sheet with dimensions of 20
20 nm, on the free (010) surface of the aluminum block
(shown in Fig. 1) with a thickness of 10 nm by allowing
a distance of 0.224 nm which is considered as the bond
length between aluminum and carbon atoms as refer- FIG. 2. Tensile stress–strain curves of the coated and uncoated
enced in the literature.41 aluminum at 300 K for the strain rate of 0.001 ps1.
2 J. Mater. Res., 2018

The time step of the simulation is set as 1 fs while applying the Nosé–Hoover thermostat to simulate a canon-
boundary conditions are applied to the system along the ical ensemble (NVT) in MD simulations. Tensile loading
planar directions (i.e., X and Y directions). After mini- is applied along the Y direction as shown in Fig. 1 by
mizing the energy of the system based on given poten- applying different strain rates (i.e., 0.1 and 0.001 ps1) up
tials, the structure is thermalized and relaxed at to the level of 50% strain. During the loading, virial stress
a temperature for 100 ps which is a sufficient time for values for each atom are calculated by
the convergence of the energy. Thermalization of the 1 X
atomistic model is performed at different temperatures rmn ¼ mvm vn þ fm dn ; ð2Þ
V
(i.e., 0, 300, and 600 K) to observe the effect of
temperature within the process of amorphization. The where r is the virial stress, V is the volume, m is the
temperatures of the atomistic models are maintained by mass, f is the force vector, d is the position vector, and
FIG. 3. Distribution of stacking faults (1) uncoated and (2) coated aluminum (sliced view) at (a) 0%, (b) 10%, (c) 20%, and (d) 23% strain states
for the strain rate of 0.001 ps1 at 300 K
J. Mater. Res., 2018 3

v is the velocity of the atoms m and n. From the concentration, which triggers the formation of undefined
calculated stress values, tensile stress–strain curves of stackings, on the coating surface within the thermaliza-
the structures are obtained. tion process. In a different way, the graphene sheet acts as
a stabilizer on the surface atoms of the aluminum by
restraining their local displacements and decreasing the
III. RESULTS AND DISCUSSION surface irregularities.
The comparison for the tensile behavior of the un- In the following stages of the deformation process
coated and coated aluminum specimens at a strain rate of [see Figs. 3(b) and 3(c)], the density of the HCP formation
0.001 ps1 is demonstrated in Fig. 2 by presenting the (i.e., slip-slide mechanisms) increases for both uncoated and
stress–strain curves along the loading direction (Y di- coated specimens indicating hardening and softening behav-
rection). As noticed, both Young’s modulus and yield iors as depicted in Fig. 2. Even though local fracture of the
strength is significantly enhanced by coating the alumi- graphene sheet at 23% strain decreases the strength of the
num nanoplate with a single graphene sheet. For instance, coated specimen, a hardening regime up to approximately
as a quantitative result of the calculations, it is determined 30% strain is observed after the first fracture point, which
that the Young’s modulus is increased by 88%. Further- can be explained by higher density of undefined stacking
more, it is also observed that the toughness is signifi- formations at the coating surface as well as local load
cantly improved owing to increased yield strength and resistance of unfractured graphene pieces. Aside from the
sequential softening–hardening regimes appeared within effect of graphene, different slip-slide mechanisms in
the stress–strain curves. In this regard, it should be noted aluminum cause different hardening and softening regimes.
that not only mechanical properties such as Young’s As can be seen in Fig. 3, in uncoated aluminum, the slip
modulus, yield strength, and toughness are vitally en- planes are generally parallel to each other which results in
hanced but also deformation characteristics seem to be softening and shearing. However, in coated aluminum, the
altered due to coating. For instance, while the post-yield slip planes intersect with each other and as a result of that,
behavior of uncoated aluminum presents a single soften- locking of slip planes are observed in the structure. The
ing regime, there are several softening regimes which are locking of the slip planes prevents the softening behavior
followed by a hardening regime for the coated aluminum and increases the resistance of the structure against further
plate, which can be attributed to the microstructural loading (i.e., hardening).
deformation mechanisms triggered by graphene coating. Furthermore, the tensile behavior of the coated spec-
To interpret the mechanical behavior depicted in imen is examined under higher loading rate (i.e., strain
Fig. 2, adaptive common neighbor analysis (aCNA)44,45 rate of 0.1 ps1) and compared with the uncoated
is performed to examine the microstructural evolution of aluminum. Stress–strain curves of the specimens for the
the atomistic specimens. Based on the local coordination strain rate of 0.1 ps1 given in Fig. 4 demonstrate more
numbers of the atoms, local structural configuration of noticeable elastic regions compared to the specimens,
the specimens can be identified by classifying the atoms which are subjected to a lower loading rate (i.e., 0.001
in crystalline systems as hexagonal close-packed (HCP), ps1). As can be seen from the strain–stress curves,
body-centered cubic (BCC), face-centered cubic (FCC), Young’s modulus of the specimens under higher loading
and undefined (Other) configurations.46 In this regard, the rate is nearly same, which indicates that the elastic
sequence of snapshots taken from the tensile loading behavior of aluminum is more dominant in the early
process of the specimens (i.e., coated and uncoated
aluminum) for the strain rate of 0.001 ps1 is shown in
Fig. 3, which represents crystal configurations of FCC,
BCC, HCP, and Other (i.e., undefined) in yellow, red,
black, and purple colors, respectively. Here, it should be
noted that aCNA is not used to the graphene sheet as can
be seen in snapshots (i.e., blue color).
It can be easily noticed from Fig. 3(a1) that HCP
stackings are formed in the uncoated aluminum after the
thermalization process while there are only undefined
formations at the free surfaces of the coated aluminum
[see Fig. 3(a2)]. However, it is crucial to observe that the
density of undefined stackings at free surfaces of the
coated aluminum is higher than the uncoated aluminum,
which can be attributed to the stiffness difference
between aluminum and graphene layers. Much larger FIG. 4. Tensile stress–strain curves of the coated and uncoated
stiffness of the graphene layer causes a stress aluminum at 300 K for the strain rate of 0.1 ps1.

stages of the loading. After the elastic region, contribu- At this point, the density of the undefined stackings
tion of the graphene to the hybrid system becomes increases rapidly up to nearly 70% of the total stacking
noticeable with an approximately 60% increase in ulti- formations. Density of the undefined stackings within
mate strength over uncoated aluminum. the uncoated aluminum is low (i.e., approximately
To examine the difference in the tensile behavior 65%) compared to the coated specimen due to existing
observed at a higher strain rate, aCNA is performed as undefined stackings formed by stiffness difference
before (see Fig. 5). Due to insufficient time for the between aluminum and graphene layers within the
structures to reach the equilibrium state, there is no thermalization period. Further loading process is con-
remarkable change in the stacking faults until approx- cluded with the rupture of the graphene sheet as well as
imately 20% strain, which is the strain value of the increase in the density of the undefined stackings as
ultimate stress, for the coated specimen (see Fig. 4). can be seen in Figs. 5(c) and 5(d).
FIG. 5. Distribution of stacking faults (1) uncoated and (2) coated aluminum (sliced view) at (a) 0%, (b) 20%, (c) 30%, and (d) 35% strain states
for the strain rate of 0.1 ps1 at 300 K

Due to the high density of the undefined stacking peaks at 20% strain. Following this, RPDF given for
formations, it is crucial to examine them for under- 30% strain typically illustrates an amorphous structure.
standing the mechanical behavior of the structure in Therefore, this RPDF refers that the coated aluminum
detail. For this purpose, radial pair distribution function transforms from the crystalline phase into an
(RPDF) is calculated, which is a very common way to amorphous solid within the strain levels of 20 and
determine the amorphous transition.47–49 As can be 30% (i.e., 23%).
seen in Fig. 6(a), the crystalline distribution of RPDF is By comparison of the RPDFs of uncoated and coated
preserved at the lower loading rate (i.e., 0.001 ps1) aluminum layers, as mentioned before, the effect of the
while the peaks change slightly. However, for higher graphene on amorphization of the aluminum can also be
loading rate, initial crystalline distribution of RPDF examined. As a result of this comparison, a slight
cannot be maintained through the loading process [see difference is found, which indicates an amorphization
Fig. 6(b)]. At 10% strain, a more complex RPDF of the coated structure at early strain values than the
profile is observed with increased number of peaks, uncoated aluminum (23 and 25% strain, respectively).
which indicates a phase transition. As a characteristic However, this difference (i.e., early amorphization) can
sign of an amorphous phase, the transition process be significant if the number of graphene layers is
continues with the expansion and disappearance of the increased.
FIG. 6. RPDF of coated aluminum for the strain rate of (a) 0.001 ps1 and (b) 0.1 ps1 at different strain values thermalized at 300 K
FIG. 7. RPDF of coated aluminum for the strain rate of (a) 0.001 ps1 and (b) 0.1 ps1 thermalized at 0 K

To investigate the effects of loading rate and temperature aluminum with strain rates of 0.001 and 0.1 ps1 at 0 K.
independently, same MD simulations are performed while Thermalization at 0 K reduces the dynamic effects caused
the thermalization is applied at 0 K. In this regard, the effect by the temperature oscillations and simulation represents
of loading rate is investigated by loading the coated static conditions. RPDFs of these simulations presented in
FIG. 8. Distribution of stacking faults within the coated aluminum specimen (sliced view) at (a) 20%, (b) 25%, (c) 30%, and (d) 40% strain states
for the strain rate of (1) 0.001 ps1 and (2) 0.1 ps1.

Fig. 7 indicate that the crystalline characteristics are loaded at the higher rate (i.e., 0.1 ps1) is not noticeable.
conserved at the lower loading rate (i.e., 0.001 ps1) while Furthermore, according to the snapshots of the higher
the distribution changes with greatly reduced peaks at the loading rate, the undefined stackings emerge from the
higher rate (i.e., 0.1 ps1). coated face of aluminum as a consequence of the layer-
Even though the RPDF profile of the coated aluminum wise stiffness difference. At 40% strain [see Fig. 8(d2)],
specimen changes significantly in the process of tensile the whole coated structure transforms to undefined
loading at 0.1 ps1 [see Fig. 7(b)], the structure does not formation. However, the undefined structure is not an
transform to an amorphous solid. This situation can also amorphous phase because of the fact that the regime of
be confirmed by the snapshots of the aCNA analysis the crystalline formation is maintained which can be seen
provided in Fig. 8. From the snapshots of the lower in the magnified view of the structure as shown in Fig. 8.
loading rate (i.e., 0.001 ps1), it can be seen that the Effects of temperature are examined by comparing the
density of undefined stacking formations is very low and results of the simulations thermalized at different temper-
HCP stacking (i.e., slip-slide mechanism) is the dominant atures (i.e., 0, 300, and 600 K) loaded at the same strain
formation of the structure. Moreover, it must be noted rate (i.e., 0.1 ps1). RPDF profiles calculated for those
that a significant necking can be observed at the uncoated simulations are given in Fig. 9. According to this,
region of aluminum (i.e., bottom region) for the strain thermalization at 300 K provides sufficient energy to
rate of 0.001 ps1 while the necking in the specimen the system for the amorphization which is completed at
FIG. 9. RPDFs of the coated aluminum specimen thermalized at (a) 0 K, (b) 300 K, and (c) 600 K for the strain rate of 0.1 ps1.

FIG. 10. Distribution of stacking faults within the coated aluminum specimen (sliced view) thermalized at (1) 0 K and (2) 300 K for the strain rate
of 0.1 ps1 at (a) 20%, (b) 30%, (c) 35%, and (d) 40% strain states.
23% strain state. Furthermore, thermalization at 600 K from the amorphization state of the structure thermalized
not only causes amorphization but also stimulates the at 300 K (i.e., 23%).
amorphous transition to initiate in the earlier deformation To support the examination of the differences in RPDF
state with a lower density of undefined formations profiles due to temperature, snapshots of aCNA analysis
compared to thermalization at 300 K. For instance, are given in Fig. 10. It can be clearly seen from the figure
complete amorphization of the coated structure thermal- that the undefined stacking formations are observed at the
ized at 600 K is observed at 21% strain, which differs strain state of 20% for the 300 K thermalization case

while nearly the same density of undefined formations on the amorphization independently, the same MD
exists at 35% strain state for the thermalization at 0 K. simulations are performed with different temperatures
From the magnified view in Fig. 10, the amorphous (i.e., 0, 300, and 600 K). According to the results, an
phase, which is significantly different than the formation increase in the loading rate stimulates the formation of
in magnified view shown in Fig. 8, can be easily the undefined stackings. Furthermore, it is also demon-
distinguished. strated that the coated structure does not transform to an
amorphous solid although it completely turns into an
undefined formation. However, the difference between
IV. CONCLUSION thermalization at 0, 300, and 600 K indicates that the
In this study, mechanical behavior of an aluminum increase in the density of undefined stacking formations
layer coated with a monolayer armchair graphene sheet is and amorphization of the coated structure is observed to
investigated through MD simulations to demonstrate the be earlier as the temperature increases.
mechanical enhancement and underlying deformation This study offers some important insights about the
mechanisms. Based on the results of the simulations effect of graphene coating on the mechanical behavior of
performed at the rate of 0.001 ps1, the graphene coating aluminum. These insights can provide significant benefits
increases the Young’s modulus of the aluminum layer by for the future experimental studies, coating, and industrial
88% while changing the tensile characteristics by the applications where the aluminum is highly used. By
appearance of hardening–softening regimes and signifi- simulating this coated nanostructure, we would like to
cantly increased toughness. It is shown that, for the encourage the researchers for further investigation about
loading rate of 0.001 ps1, the aluminum layer is coating of nanostructures with graphenes.
the dominant component of the hybrid structure for the
overall mechanical response in the elastic region. How-
ACKNOWLEDGMENT
ever, the effect of the graphene component is mainly
observed in the plastic region with a 60% increase in the We would like to thank Prof. Ata Mugan for his kind
ultimate tensile strength. Due to lack of studies about and precious support.
tensile properties of the graphene-coated aluminum, it is
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Mechanical enhancement of an aluminum layer by graphene coating

(Received 7 March 2018; accepted 9 July 2018)

I. INTRODUCTION all those studies, in recent years, with the purpose of

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