Tribology International 134 (2019) 87–92

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Tribology International
journal homepage: www.elsevier.com/locate/triboint

Atomistic mechanism of the weakened wear resistance of few-layer T

graphene induced by point defects
Fang Zheng, Fangli Duan∗
State Key Laboratory of Mechanical Transmissions, Chongqing University, Chongqing 400030, China

A R T I C LE I N FO A B S T R A C T

Keywords: Effect of various point defects on the wear properties of few-layer graphene was investigated by molecular
Graphene dynamics simulations. Our results show that the presence of Stone-Wales defect, double vacancies and single
Wear vacancy reduces the critical normal load for onset of adhesive wear to 85, 15 and 11% of that of the intact
Molecular dynamics graphene, respectively. The analysis of the potential energy surfaces of defective graphene sheets indicates that it
Point defect
is the highest chemical reactivity induced by point defects that determines the onset of adhesive wear. This study
provides an atomic-level understanding for the weakening effects of point defects on the wear resistance of few-
layer graphene.

1. Introduction induced atomistic interlocking at the interface, and the consequent

Graphene, a single-atom-thick film of carbon, offers a promising
solution to control friction and adhesion in various applications, espe-
cially in micro- and nanoscale devices with moving contact [1–4].
However, many tribological experiments at the micro- and macroscale
have shown that graphene is fragile and easily worn out [5–8], which
seems to contradict its extreme mechanical strength and superior lu-
brication properties exhibited in the nanoscale tests [9–11].
A few factors have been found to contribute to the deterioration of
wear resistance of graphene at the micro- and macroscale. The step
edge of a graphene sheet supported by a substrate, when scratched by
an atomic force microscopy (AFM) probe, exhibits a remarkably re-
duced critical normal load for wear failure, up to ∼2 orders of mag-
nitude smaller than that of intact interior region. This reduction of wear
resistance is resulted from two failure modes at the step edge, i.e.,
adhesive wear via atom-by-atom removal and peel induced folding and
rupturing [12–14]. In an AFM experiment on chemical vapor deposition
graphene, Vasić et al. observed that tearing and peeling off of graphene
initiate exactly from wrinkles, caused probably by out-of-plane de-
formations that could induce larger contact area and interaction force
between the graphene and AFM probe [15].
Surface roughness of both the substrate for supporting graphene and
the counterface is also considered to be a basic reason for degradation
of wear resistance of graphene [16,17]. By using molecular dynamics
(MD) simulation, Xu et al. found that even atomic roughness of the
surfaces could promote the rupture of graphene, resulted from the
lattice deformation and C–C bond breaking [18]. Moreover, wear re-
sistance of few-layer graphene is sensitively dependent on the nature of
interaction between counterfaces. Wang and Duan found that only a
few chemical bonds formed at the interface, usually occurred in ad-
hesive wear, could lead to tearing and peeling off of graphene, resulting
in a much reduced critical normal load for adhesive wear compared
with that for abrasive wear [19].
Structural defects, such as point and line defects, are introduced
unavoidably into graphene lattice during the manufacturing or transfer
process of graphene. Structural defects will weaken the mechanical
strength and increase the chemical reactivity of graphene in the local
region around themselves [20,21], which could further affect the wear
properties of graphene. However, the effect of structural defects on the
wear properties of graphene has not been fully understood [22–24]. In
this paper, effect of various point defects on the wear properties of
graphene was investigated by MD simulations of scratching a diamond
tip over a few-layer graphene sheet with point defects on the first
graphene layer. Our results show that the presence of single vacancy
and double vacancies defects could reduce the critical normal load for
onset of adhesive wear to 11–15% of that of the intact graphene.
Moreover, the change of chemical reactivity induced by point defects
was analyzed to understand the weakening effect of point defects on
wear resistance of graphene.

∗
Corresponding author.
E-mail address: flduan@cqu.edu.cn (F. Duan).

https://doi.org/10.1016/j.triboint.2019.01.035
Received 18 October 2018; Received in revised form 25 January 2019; Accepted 25 January 2019
Available online 26 January 2019
0301-679X/ © 2019 Elsevier Ltd. All rights reserved.
F. Zheng, F. Duan
2. Simulation methods
The modeling system comprised a hemispherical diamond tip with a
radius of 25 Å and a four-layer graphene sheet (Fig. 1(a)). The diamond
tip was carved from a (111)-oriented diamond crystal bulk. The surface
of the tip did not be passivated and had the dangling bonds left on it.
Each graphene layer was composed of 5280 atoms with a dimension of
170 Å × 81 Å along the x and y directions. Four pairs of point defects
were placed on the first graphene layer lying equally spaced along the
sliding path of the tip, as shown in Fig. 1(b). Three types of point de-
fects, Stone-Wales (SW), double vacancies (DV) and single vacancy (SV)
defects [25], were investigated in this study (Fig. 1(c)). For simplicity's
sake, we named the defective graphene sheets with SW, DV or SV de-
fects as SW-GS, DV-GS and SV-GS, respectively, and denoted the intact
graphene sheet as intact GS.
Two different types of wear, adhesive wear and abrasive wear, were
simulated in this study. For the abrasive wear simulations, the intera-
tomic interactions within the diamond tip and the graphene sheet were
described via the AIREBO potential [26]. To model the mechanical
interaction at the interface, we used the 6-12 Lennard-Jones potential,
with the same parameters as in AIREBO potential, to describe the in-
teractions between the diamond tip and the graphene sheet [19,23]. For
the adhesive wear simulations, AIREBO potential was employed to
describe all the interatomic interactions within the whole system
[13,19,24], which means the formation and breakage of chemical
bonds could occur at the interface between the diamond tip and the
graphene sheet.
In the adhesive wear simulations, the topmost two atomic layers of
the diamond tip were held rigid to apply normal loads and sliding (or
indentation) velocity. For the abrasive wear simulations, the whole
diamond tip was rigid to avoid heavy plastic deformation caused by
large normal loads, which should be used to initiate abrasive wear. The
bottommost atomic layer of the graphene sheet was held fixed to sup-
port the whole system in all simulations. To prevent relative sliding
between adjacent graphene layers, the left edge atoms of each graphene
layer were held fixed during the sliding simulations [19]. Free
boundary conditions were adopted in the x and z directions, and peri-
odic boundary condition was employed in the y direction.
We first performed the loading processes by indenting the diamond
tip with a constant speed of 10 m/s along the -z direction [27,28] to
obtain the atomistic models with various normal loads acted on the
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Tribology International 134 (2019) 87–92
Fig. 1. (a) The atomistic model of a diamond tip
scratching on a four-layer defective graphene sheet.
(b) Distribution of the four pairs of point defects
lying along the sliding path of the tip on the first
graphene layer. (c) Atomistic structures of the re-
constructed Stone-Wales (SW), double vacancies
(DV) and single vacancy (SV) defects.
graphene sheet. Then, these atomistic models were well relaxed for
40 ps at 300 K under the corresponding normal loads added on the rigid
layer of the tip. After the relaxation, the diamond tip slid on the gra-
phene sheet along the x direction with a constant speed of 10 m/s under
constant normal loads [13]. All the simulations were performed under a
microcanonical (NVE) ensemble. The system temperature was con-
trolled at 300 K by applying the Langevin thermostat to the three
atomic layers adjacent to the rigid layers of the tip and the third atomic
layer of graphene. All the MD simulations were conducted by using
LAMMPS software [29].
3. Results and discussions
3.1. Effect of point defects on adhesive wear
To reveal the effect of point defects on adhesive wear of graphene,
we observed the adhesive wear processes of defective graphene sheets.
Fig. 2 shows an adhesive wear process of the DV-GS under a normal
load of 200 nN (28.9 GPa) (Video 1). During the sliding process, we
observed the formation of interfacial bonds at the contact surface,
which is a prerequisite for the occurrence of adhesive wear. Due to the
strong adhesive interaction at the interface induced by interfacial
bonds, the further sliding of the tip leads to the rupture of in-plane C–C
bonds and the consequent formation of cavities on the topmost gra-
phene layer. This adhesive wear process is consistent with that ob-
served in previous MD simulation [19]. The promoting effect of point
defects on adhesive wear of graphene is obvious in this example. As
shown in Fig. 2, the two cavities formed on the first graphene layer start
respectively from the locations of the first and second defects. And the
third defects increase the expanding and fracture of the second cavity,
which initiates from the second defects. This enhancement effect on
adhesive wear of graphene is resulted from the increased chemical re-
activity caused by point defects, which could lead to the formation of
chemical bonds between the diamond tip and the carbon atoms of
graphene around the point defects [13], as we will discuss in Section
3.4.
Supplementary video related to this article can be found at https://
doi.org/10.1016/j.triboint.2019.01.035
To clarify the role of interfacial bonds on adhesive wear of gra-
phene, we calculated the number of in-plane broken bonds on the
F. Zheng, F. Duan Tribology International 134 (2019) 87–92

Fig. 2. Adhesive wear process of the DV-GS under a normal load of 200 nN. The sliding distance is given in each frame. The front view shows the diamond tip and all
graphene layers, while the top view only shows the top three graphene layers. The carbon atoms of graphene with at least one original in-plane C–C bonds broken are
highlighted by bigger size balls.

Fig. 3. Variation of the number of in-plane broken bonds, interfacial bonds and
interlayer bonds during the sliding process of the example shown in Fig. 2.
Numbers in circle and the dashed lines indicate the locations of the four pairs of
point defects.
graphene layers, interfacial bonds between the tip and graphene and
interlayer bonds between adjacent graphene layers during the sliding
process. A cutoff distance of 1.7 Å was used to determine the formation
and breakage of C–C bonds [30,31]. As shown in Fig. 3, the initial
formation of interfacial bonds occurs around the first defects, which
simultaneously leads to the initial breakage of in-plane C–C bonds.
When the tip slides across the second and third defects, there is also
abruptly increasing formation of the interfacial bonds, which finally
leads to a severe fracture of the first graphene layer. These results show
that the point defects of graphene could induce the formation of in-
terfacial bonds, thus may start a new or worsen an existed adhesive
wear process of the graphene sheets. Because of its excellent flexibility,
graphene could readjust its atomic configuration to adapt to surface
morphology of the tip during the sliding process, leading to a closer
contact and stronger interfacial interaction at the interface [19,32,33].
Thus, the third point defects in this example exhibit a much more severe
effect on the adhesive wear of graphene than the previous two defects.
It also should be noted that the interlayer bonds, due to its limited
number formed in this example, have no obvious influence on the wear
process, therefore, this example indicates a close correlation between
wear process of graphene and the formation of interfacial bonds.

Fig. 4. Abrasive wear process of the DV-GS under a normal load of 875 nN. The sliding distance is given in each frame. The front view shows the diamond tip and all
graphene layers, while the top view only shows the top three graphene layers. The carbon atoms of graphene with at least one original in-plane C–C bonds broken are
highlighted by bigger size balls.

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F. Zheng, F. Duan
Fig. 5. Variation of the number of in-plane broken bonds and interlayer bonds
during the sliding process of the example shown in Fig. 4. Numbers in circle and
the dashed lines indicate the locations of the four pairs of point defects.
3.2. Effect of point defects on abrasive wear
Fig. 4 shows the abrasive wear process of the DV-GS under a normal
load of 875 nN (109.5 GPa) (Video 2). Different from adhesive wear,
abrasive wear of graphene is caused by the rupture of the graphene
layers when applied load exceeds the mechanical strength of graphene.
In this example, the initial rupture of the first graphene layer starts
exactly at the location of the third defects. After this initial rupture, the
wear zone expands along with the sliding of the tip and finally develops
into a wear track, in which dispersed atoms from different layers are
mixed together, resulting in a disordered carbon structure. This kind of
wear track is consistent with that observed in previous MD simulations
[31,34,35]. The enhancement effect of point defects on abrasive wear is
caused by the weakened mechanical strength of the first graphene layer
around the location of the defects, which facilitates the rupture of the
graphene sheet.
The formation of interlayer bonds is a typical phenomenon observed
in the abrasive wear process of few-layer graphene [31,34,35]. To
clarify the role of interlayer bonds on abrasive wear of graphene, we
calculated the number of in-plane broken bonds and interlayer bonds
during the sliding process. As shown in Fig. 5, when the tip slides across
the second and third defects, the formation of interlayer bonds is cor-
respondingly accelerated. And the onset of abrasive wear occurs exactly
at the location of the third defects, where dozens of interlayer bonds
have already formed beneath the diamond tip. These results indicate
that the point defects could facilitate the formation of interlayer bonds,
because their weakening effect on mechanical strength easily induces
out-of-plane deformation. We also observed that the rupture of gra-
phene in abrasive wear only occurs after a certain number of interlayer
bonds have formed beneath the diamond tip. Therefore, the increased
formation of interlayer bonds also could further facilitate the initial
rupture and onset of abrasive wear of graphene. It should be noted that
the formation of interlayer bonds not only is an indicator of the extent
of out-of-plane deformation of the graphene layers, but also contributes
to decrease the mechanical strength of graphene because of the sp2-to-
sp3 bonding transition [36,37].
3.3. Critical normal load for the onset of initial wear
To quantitatively characterize the effect of point defects on wear
resistance of graphene, we carried out a series of sliding simulations
under various normal loads and searched out the critical normal load
for the onset of initial wear (see Figs. S1 and S2). Table 1 lists the
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Tribology International 134 (2019) 87–92
critical normal loads and the corresponding average contact pressures
for onset of adhesive wear or abrasive wear on the intact GS, SW-GS,
DV-GS and SV-GS. The average contact pressure was estimated by di-
viding the critical normal load by the contact area, which was calcu-
lated by multiplying the total number of contact atoms by the atomic
area of graphene (2.62 Å2 per atom) [19].
For the intact GS, the critical normal loads for onset of adhesive
wear and abrasive wear are 325 and 1025 nN, respectively. The critical
normal load for adhesive wear (325 nN) is much smaller than that for
abrasive wear (1025 nN), in good agreement with the results in pre-
vious studies [13,19]. The presence of point defects exhibits an obvious
weakening effect on wear resistance of graphene. For the onset of ad-
hesive wear, the critical normal loads are 275, 50 and 35 nN for SW-GS,
DV-GS and SV-GS, respectively. Although SW defects show a relatively
small weakening effect on wear resistance of graphene, the existence of
DV and SV defects reduces the critical normal load to only 15.3 and
10.7% of that of the intact GS. For the onset of abrasive wear, the
critical normal loads are 875, 825 and 800 nN, respectively, for SW-GS,
DV-GS and SV-GS, falling in the range of 78–85% of that of the intact
GS. Obviously, the weakening effect of point defects on the resistance of
adhesive wear is much more remarkable compared with their effect on
the resistance of abrasive wear.
We also carried out MD simulations of sliding a diamond-like carbon
(DLC) tip, with the same shape and size as the diamond tip, on the
defective graphene sheets (see Fig. S3). The comparison of the critical
normal loads for onset of adhesive wear between these two types of tips
is shown in Table S1. For the DLC tip systems, the critical normal loads
for onset of adhesive wear are 250, 200, 30 and 15 nN, respectively, for
intact GS, SW-GS, DV-GS and SV-GS, exhibiting a weakening effect of
point defects similar to that for the diamond tip systems. However, the
critical normal loads of the DLC tip systems are a little smaller than that
of the diamond tip systems. The basic reason may be that the DLC tip
has more dangling bonds on its surface compared with the diamond tip,
which will facilitate the formation of more chemical bonds between the
DLC tip and the graphene sheet.
3.4. Higher chemical reactivity induced by point defects
The formation of interfacial bonds is closely associated with the
chemical reactivity of defective graphene sheets. The word “chemical
reactivity” used here indicates the ability of graphene atoms to form
chemical bonds with atoms of the tip. To characterize the change of
chemical reactivity induced by point defects, we calculated the poten-
tial energy surfaces of defective graphene sheets by scanning a carbon
atom probe on the defective graphene sheets. At each scanning hor-
izontal position, the atom probe was applied a constant normal load,
then the whole system was relaxed to its equilibrium state. The po-
tential energy experienced by the carbon atom probe was calculated to
describe the chemical reactivity of the site where the atom probe lo-
cated on the defective graphene sheets.
Fig. 6 shows the potential energy surfaces of the intact GS, SW-GS,
DV-GS and SV-GS under a contact pressure of 38.1 GPa, which is a little
smaller than the critical contact pressure of intact GS for adhesive wear.
We used two separated color-bars in Fig. 6. The lowest potential energy
experienced by the probe atom is -0.034 eV when only physical inter-
action exists between the probe atom and graphene. Once the probe
atom forms a chemical bond with the graphene sheet, its potential
energy will abruptly drop to below -1.8 eV. By using these separated
color-bars, the chemical bonding area on the defective graphene sheet
is clearly marked by blue. As shown in Fig. 6, the point defects induce
an increase of chemical reactivity in the local region around them-
selves. Under this particular contact pressure (38.1 GPa), the increased
chemical reactivity of the defective region gives rise to the formation of
chemical bond with the probe atom, in contrast to the situation of the
intact GS in which no chemical bond is formed.
We further extracted the maximum interaction energy and the size
F. Zheng, F. Duan Tribology International 134 (2019) 87–92

Table 1
Critical normal loads and the corresponding average contact pressures for onset of adhesive wear or abrasive wear on the intact GS, SW-GS, DV-GS and SV-GS.
Critical normal load/Average contact pressure (nN/GPa) Intact GS SW-GS DV-GS SV-GS

Adhesive wear 325/39.4 275/37.3 50/9.9 35/8.1

Abrasive wear 1025/124.1 875/111.3 825/106 800/103.5

of the chemical bonding area respectively from the potential energy

surfaces in Fig. 6. As shown in Fig. 7, the maximum interaction energy
is 0.034, 2.13, 6.7 and 7.8 eV, respectively, for the intact GS, SW-GS,
DV-GS and SV-GS. The order of maximum interaction energy, intact
GS < SW-GS < DV-GS < SV-GS, is exactly contrary to that of the
critical normal loads for adhesive wear (Table 1). Moreover, the DV and
SV defects exhibit chemical reactivity much higher than the SW defect,
also consistent with the remarkable reduction of critical normal load for
adhesive wear caused by DV and SV defects. It seems that it is the
highest chemical reactivity that determines the onset of adhesive wear
of graphene, even though it occupies only a very limited area. The
possible reason may be that once interfacial bonds form at the site of
the highest chemical reactivity, they will very possibly lead to the onset
of adhesive wear of defective graphene sheets.
The size of chemical bonding area is 12.92, 45.22 and 24.06 Å2,
respectively, for SW-GS, DV-GS and SV-GS. Obviously, the DV-GS ex-
hibits a much larger chemical bonding area than the SV-GS. We also
observed that the DV-GS displays larger friction and more severe wear Fig. 7. Maximum interaction energy and the size of chemical bonding area for
than the SV-GS in the sliding simulations under applied loads larger the intact GS, SW-GS, DV-GS and SV-GS extracted from the potential energy
than 100 nN (see Fig. S4). It seems that, under a heavy load, it is the size surfaces in Fig. 6.
of chemical bonding area, not the highest chemical reactivity, that
dominates the extent of adhesive wear of defective graphene.
We also calculated the potential energy surfaces of defective

Fig. 6. Potential energy surfaces detected by scanning a carbon atom probe on the (a) intact GS, (b) SW-GS, (c) DV-GS and (d) SV-GS under a contact pressure of
38.1 GPa, which is a little smaller than the critical contact pressure for adhesive wear of intact GS. Black lines show the atomic lattice of the graphene sheet.

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F. Zheng, F. Duan
graphene sheets under a contact pressure of 9.8 GPa, which is very close
to the critical contact pressure of DV-GS for adhesive wear (see Fig. S5).
The maximum interaction energy and the size of chemical bonding area
were extracted from the potential energy surfaces (see Fig. S6). As
shown in Fig. S6, the effect of point defects on these two parameters
under 9.8 GPa is similar to that under 38.1 GPa.
4. Conclusions
Effect of various point defects on the wear properties of few-layer
graphene was investigated by MD simulations. The effect of point de-
fects on the wear process was studied by monitoring the variations of
the interfacial bonds and the interlayer bonds during sliding process.
We searched out the critical normal loads for onset of initial wear on
the defective graphene sheets. The presence of SW defect, DV and SV
defects reduces the critical normal load for onset of adhesive wear to
85, 15 and 11% of that of the intact graphene, respectively, while re-
duces the critical normal load to 85, 80 and 78% of that of the intact
graphene, respectively, for onset of abrasive wear. Moreover, the
change of chemical reactivity induced by point defects was character-
ized by the potential energy surfaces of defective graphene sheets.
These results indicate that it is the highest chemical reactivity, even
though it occupies only a very limited area, that determines the onset of
adhesive wear of defective graphene sheets. This study provides an
atomic-level understanding for the weakening effects of point defects
on wear properties of few-layer graphene.
Acknowledgments
The project is supported by the National Natural Science Foundation
of China (Grant No. 51775066) and the Fundamental Research Funds
for the Central Universities of China (Grant No.
106112017CDJPT280002).
Appendix A. Supplementary data
Supplementary data to this article can be found online at https://
doi.org/10.1016/j.triboint.2019.01.035.
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