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Research of Materials Science
December 2013, Volume 2, Issue 4, PP.50-57
Mechanical Properties of Graphene with
Vacancy Defects
Yulin Yang
Mathematics and Physics Department, Xiamen University of Technology, Xiamen, Fujian 361024, China
Email: yulinyangyulin@126.com
Abstract
Defects are generally believed to degrade the mechanical robustness and reduce the strength of graphene sheet. In this work we
investigated the mechanical properties of monolayer graphene sheet with randomly distributed vacancy defects. Molecular
dynamics simulations are carried out to elucidate the atomic-level structures and tensile and shear deformations are applied.
Ultimate strengths and fracture strains are calculated and the effect of defect ratio is analyzed. Interestingly, super-ductility is
observed in the high defect ratio situation. The obtained results as demonstrated here provide new insights in understanding the
mechanical performance of graphene based nano-materials where defects are indispensible.
Keywords: Graphene; Mechanical Properties; Tensile Test; Molecular Dynamics Simulation
1 INTRODUCTION
The amazing mechanical behavior and properties of graphene-based nanomaterials has attracted significant research
interests in recent years, due to their promising prospects in versatile branches such as micromechanics,
microelectronics, and thermal applications
[1-4]
. Graphene is known to have ultra-high stiffness and strength, yet a
wide scatter have been observed in the mechanical properties. Pristine graphene sheet was reported to have high
Young's modulus rivaling that of graphite (~1.0 TPa), and its superior strength (90~100 GPa for tensile load and
50~60 GPa for shear load) arises from a combination of high stiffness and unusual flexibility and resistance to
fracture
[5-7]
. However, the second law of thermodynamics dictates the presence of a certain amount of defects and
disorders in crystalline materials
[8]
. Also, the imperfections of material manufacturing process, device or composite
production
[9,10]
, chemical treatment
[11]
, particle irradiation
[12, 13]
and mechanical loading
[14]
can all induce defects.
In most of the application situations, these unavoidable defects can affect their material performance, especially the
mechanical properties, with the impact more or less significant for different defect types, defect concentrations and
charilities. For single-wall carbon nanotube (SWCNT), single vacancy defect was reported to lead to about 35%
reduction in the fracture strain
[15]
. Furthermore, Sammalkorpi et al. demonstrated that the strength reduction caused
by single vacancy depends on whether bond reconstruction occurs prior to loading. They found that vacancies in
SWCNT can reduce the tensile strength and fracture strain by 40% and 50%, respectively, whereas influence the
Young's modulus by only a negligible percentage
[16]
. The presence of multiple defects makes nanotubes even
weaker, which reasonably explains the difference between the comparatively low SWCNT fracture strength (13-52
GPa
[17]
) observed in experiments and the high theoretical predictions (above 100 GPa)
[3,18]
. Using molecular
simulations with modified Brenner's potential, Yang et al. predicted the normalized strength of SWCNT reduced
from 185 GPa to less than 50 GPa for defect concentration varying from zero to 7.5%
[19]
. The Stone-Wales defect
on the armchair SWCNT serves to reduce the failure stress and strain by 20% to 40%, whereas the SW defect on the
zigzag SWCNT has negligible effect on the mechanical performance
[20]
. The role of thermodynamically
unavoidable atomistic defects in the design of carbon nanotube based space elevator megacable was investigated and
the strength was expected to be reduced by a factor of at least ~70%
[21]
. For the graphene sheet, Dettori et al. are the
first to examined the effect of point defect on the mechanical properties of graphene and found that the defect-
induced stress field is the basin of mutual interaction between two nearby defects. The obtained Young's modulus
and Poisson ratio showed a decreasing trend with respect to defect density for vacancy defects
[22]
. Moreover, focus

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has been placed on line defects such as grain boundaries
[23]
, which are found to reduce the strength, but the effect is
more pronounced for some boundary angles
[24]
and less pronounced for others
[25]
. Further continuum mechanics
theoretical improvements revealed that the detailed arrangement of defects plays the major role in increasing or
decreasing the strength with tilt angle
[26]
.
While structural defects may deteriorate the performance of graphene-based devices, the deviation from perfection
can also be utilized and be careful engineered to achieve new functionalities. Therefore, a good understanding of the
material performance for graphene with defects is useful for further improvement of graphene-based nanotechnology.
In this work we focus on vacancy defects and perform molecular dynamics (MD) simulations to investigate the
mechanical behaviour and properties of graphene sheets with different incipient defect ratios.
2 MODELS AND METHODS
2.1 Models
The size of the monolayer graphene sheet we considered is 100 100 . The incipient vacancy defects are
randomly dispersed on the graphene basal planes according to a prescribed defect ratio , which is defined as the
ratio of missing atoms versus total atoms on the entire pristine sheet. Graphene with vacancy defects at incipient
defect ratio x% will be abbreviated as VD-x%.
2.2 Methods
MD simulations are performed using the massively parallelized modelling code LAMMPS software package
[27]
, and
the atomic interactions are described by the AIREBO potential
[28]
, where the cutoff parameter of the REBO part of
the potential was modified as 2.0 to avoid nonphysical high force
[29,30]
. Periodic boundary conditions are applied in
the in-plane directions. The Velocity-Verlet integration time step is set as 0.1 fs. Structural optimizations are
performed using the Polak-Ribire version of the conjugated gradient algorithm
[31]
. The MD simulations are
performed with a background temperature of 300 K (Nose-Hoover thermo bath coupling
[32]
). After the equilibrium
states are achieved, uniaxial tensile tests are performed under NPT ensemble to study the mechanical properties of
the defective graphene. The engineered strain rate is 0.001 ps
-1
and the strain increment is applied every 1000 time
steps. Both armchair and zigzag orientations are investigated.
The mechanical tests are implemented to derive the stress-strain relations and the associated parameters, namely,
maximum strength
c
and fracture strain
F
. Youngs modulus is not analyzed because we focus on the mechanical
properties of the defective graphene sheets under heavy loads. The macroscopic stress is obtained by averaging the
atomic virial stress over all the atoms on the sheet
[33]
. Noise is reduced by averaging the results over the latter half of
the relaxation period. The volume of graphene sheet is computed by multiplying the in-plane area of the simulation
model with a thickness of 3.35 , which is the generally accepted van der Waals interlayer interaction distance. Our
simulation methods are validated by calculating the maximum strengths and fracture strains of a 100 100
pristine graphene sheet. The obtained parameters agree well with the experimental measurements as well as other
theoretical reports as listed in Table 1.
TABLE 1 MECHANICAL PROPERTIES OF PRISTINE GRAPHENE SHEET. THE RESULTS FROM THE PREVIOUS EXPERIMENTAL
MEASUREMENTS AND THEORETICAL REPORTS ARE ALSO LISTED FOR COMPARISON

c
o (GPa)
F
c
Remarks
Arm Zig Arm Zig
Our work 91.4 107.5 0.136 0.203 MD
[5]
130 10
Nano-indenting
[34] 90 107 0.13 0.20 MD
[17] ~60 SWCNT(experiments)
3 RESULTS AND DISCUSSIONS
In this section, we will investigate the mechanical properties of defective graphene sheets under tensile and shear
deformations. Both armchair and zigzag orientations are discussed. Focus will be placed on the mechanical response

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under heavy loads. Furthermore, to depress the possible fluctuation created by randomness in the arrangements of
the defects, we create 20 independent samples for each defect ratio and perform the associated MD simulations
accordingly.
3.1 Structural deformations at the equilibrium state
0 2 4 6 8 10
0.00
0.01
0.02
0.03


M
S
D

(
A
n
g
s
.
)
Defect Ratio (%)
MSD
(a) @0K
0 2 4 6 8 10 12
0.3
0.6
0.9
1.2
1.5
1.8


h

(
A
n
g
s
.
)
Defect Ratio (%)
(b) @300K
h
h

FIG. 1 (A) MEAN SQUARE DISPLACEMENT AS A FUNCTION OF DEFECT RATIO FOR GRAPHENE SHEETS WITH VACANCY
DEFECTS AT ZERO TEMPERATURE AFTER EQUILIBRATION. THE INSET SHOW THE SNAPSHOT OF GRAPHENE WITH DEFECTS,
WHERE THE DEFECTS ARE HIGHLIGHTED IN BLUE. (B) AVERAGED OUT-OF-PLANE FLUCTUATION (RIPPLE HEIGHT h , AS
SHOWN IN THE INSET) OF DEFECTIVE GRAPHENE AT 300 K AFTER EQUILIBRATION, AS A FUNCTION OF DEFECT RATIO.
We first analyze the structural deformations of graphene sheets with defects. The defective graphene sheets are
created from pristine graphene membranes by removing atoms. After structural relaxation at zero temperature, the
atoms on the sheet tend to re-arrange their local positions to balance the spatial stress. From the mean square
displacement (MSD) of the defective graphene before and after relaxation as presented in Fig. 1(a), one can see that
MSD increases gradually with the increasing , which can be understood from the more disturbed atomic positions
in the larger case. However, the MSD decreases when is greater than 8%, which indicates that in the high case
the intensive local deformation can lead to unusual atomic interactions and therefore interesting mechanical
properties. To further analyse the intrinsic ripple structures, the graphene sheets are equilibrated at 300 K, and the
averaged out-of-plane fluctuations h are calculated. The amplitude of h obeys the relation h L

with 0.6 0.8 =

for graphene. Assuming 0.6 = , our estimation of the ratio of / h L

is 0.032 for pristine graphene sheet, in good

agreement with 0.035 reported in ref. [35]. Topological defects in graphene are found to be energetically favorable to
deform out-of-plane and increase the ripple height
[36]
. From Fig. 1(b) one can see that h increase dramatically with
increasing defect ratio. Because dense vacancy defects can lead to reduced inter-atomic confinement among adjacent
carbon atoms, thus the higher ripple amplitude in the high range can be understood.
3.2 General Mechanical Responses
0.00 0.03 0.06 0.09 0.12
0
2
4
6
8
10
A

E
T
O
T

(
X
1
0
9

J
/
m
3
)
Graphene
VD-0.05%
VD-8.5%


Tensile Strain
0.00 0.05 0.10 0.15
0
30
60
90


S
t
r
e
s
s

(
G
P
a
)
Tensile Strain
(a) Armchair
0.00 0.04 0.08 0.12 0.16 0.20
0
4
8
12
16


Graphene
VD-0.05%
VD-8.5%
A

E
T
O
T

(
X
1
0
9

J
/
m
3
)
Tensile Strain
0.00 0.05 0.10 0.15 0.20
0
30
60
90
(b) Zigzag

S
t
r
e
s
s

(
G
P
a
)
Tensile Strain

FIG.2 TOTAL ENERGY INCREMENTS PER UNIT VOLUME OF GRAPHENE SHEETS UNDER TENSILE DEFORMATIONS ALONG THE
ARMCHAIR (A) AND ZIGZAG (B) DIRECTIONS. RESULTS OF PRISTINE GRAPHENE, GRAPHENE SHEET WITH LOW AND HIGH
DEFECT RATIO ( =0.05% AND 8.5%) ARE PRESENTED. THE UPPER-LEFT INSET FIGURES ARE THE CORRESPONDING STRESS-
STRAIN RELATIONS. THE MIDDLE-LEFT INSET SNAPSHOTS SHOW THE LOADING DIRECTIONS.

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We next characterize the general mechanical response for the defective graphene under tensile deformations. To
have a close inspect of the load-deformation rules, the total energy method is implemented, since the increment of
the total energy should be equal to the external work. Fig.2 illustrates the total energy increment per unit volume for
pristine graphene, graphene with vacancy defects in low (single defect) and high deformed along armchair/
zigzag directions, and the insets show the stress-strain relations. With single defect presented, both total energy
increment rules and stress-strain relations well reproduce those of pristine graphene but characterize much earlier
fracture points, indicating the defect-activated weakening of the system, which will decrease the stiffness and
strength of the nanomaterial. This kind of brittle fracture has been observed in graphene sheet with single defect
[37]
or nanocrystalline grains
[38]
. While similar, the responses are much complicated for high defect ratio situations
(=8.5%). Starting with a much slower increasing rate in stress versus strain, small reductions are occasionally
observed, leading to a serrated curve as shown in the inset figures of Fig. 3. Failure along the weakest path is not
immediately catastrophic. The stress-strain relations exhibit multiple stress peaks and an overall multiple fracturing
behaviour. The material becomes weaker but more ductile, with reduced ultimate strengths and enlarged fracture
strains. The small drops in stress-strain relations are believed to originate from geometric rearrangement on the sheet
(to dissipate the accumulated loads). This kind of fracturing had also been observed in extended graphynes, where
secondary fracture occurs due to the mobility of the acetylene linkages
[39]
. The effect of multiple defects on strength
depends on the residual dangling bonds induced by vacancy defects, which weakens the bond structure significantly
and enhances the mobility of carbon atoms strongly. The multiple stress peaks pose difficulty in determining the
fracture point. However, the total energy of the system increases with increasing strain before the final sharp drop.
Therefore, we define the fracture point as the highest energy point. This phenomenon also indicates that for defective
graphene under large strain, although the strength remains almost unchanged, the potential energy of the system can
still be increased.
3.3 Mechanical properties under tensile deformations
0 2 4 6 8 10 12
0.06
0.09
0.12
0.15
0.18
0.21

F
r
a
c
t
u
r
e

S
t
r
a
i
n
Defect Ratio (%)
Armchair
(c)
0 2 4 6 8 10 12
30
45
60
75
90
105
(b)


M
a
x
i
m
u
m

S
t
r
e
n
g
t
h

(
G
P
a
)
Defect Ratio (%)
Zigzag
0 2 4 6 8 10 12
30
45
60
75
90
105



(a)
M
a
x
i
m
u
m

S
t
r
e
n
g
t
h

(
G
P
a
)
Armchair
Defect Ratio (%)
0 2 4 6 8 10 12
0.06
0.09
0.12
0.15
0.18
0.21

F
r
a
c
t
u
r
e

S
t
r
a
i
n
Defect Ratio (%)
Zigzag
(d)

FIG.3 VARIATIONS OF THE MAXIMUM STRENGTH (A,B) AND FRACTURE STRAIN
F
(C,D) WITH RESPECT TO FOR DEFECTIVE
GRAPHENE SHEETS UNDER TENSILE TESTS ALONG THE ARMCHAIR (A,C) AND ZIGZAG (B,D) DIRECTIONS.
We now turn to analyze the mechanical properties at fracture point for defective graphene. It should be noted that the
ultimate strength is the maximum stress in the stress-strain curves, while the fracture strain is determined from the
spontaneous large drop of the total energy increment curves. Fig. 3 displays the ultimate strength and fracture strain
for defective graphene with respect to defect ratio under tensile tests, with both armchair and zigzag charilities
been considered. Without defect the ultimate tensile strength is 91.4 GPa and 107.5 GPa for armchair and zigzag

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graphene, respectively. With single vacancy defect presented, the maximum strength is significantly degraded (
arm

is 77.8 0.7GPa and
zig
is 86.0 1.3 GPa). The difference between armchair and zigzag charility is narrowed from
16.1 GPa to 8.2 GPa. Similar narrowing of ultimate strength difference between armchair and zigzag charilities has
also been observed in CNTs with single SW defect
[40]
. With multiple defects appear the maximum strength
decreases gradually and saturates at higher defect ratiorange ( >7%). The strength difference between armchair and
zigzag sheet is further narrowed in high circumstances, which is less than 2.0 GPa when is greater than 6%
(Fig.4). The strength for the armchair graphene decreases slower than that of zigzag graphene, indicating the knock-
down effect of defects on maximum strength is more pronounced for zigzag tests and less pronounced for armchair
tests. Similar descending-saturating trend had been observed in exploring the failure strength of SWCNTs with
respect to defect ratio under tensile tests
[41]
, wherein the normalized strength was reduced from 180 GPa to 50 GPa
with a vacancy concentration of ~ 7.6%. Also, this phenomenon reasonably explains the difference between the
comparatively low SWCNT fracture strength (13-52 GPa
[17]
) observed in experiments and the high theoretical
predictions (above 100 GPa).
Besides ultimate strength, the fracture strain is another important parameter characterizing the mechanical properties
under heavy load. Fracture strain of defective graphene are found to exhibit an unusual degrading-saturating-
improving trend with increasing , with the same rule holds for both armchair and zigzag charilities (Fig.3 (c,d)).
Similar to the ultimate strength, with single VC defect presents the fracture of the sheet is initiated much earlier.
Farm

is reduced from 0.136 to 0.109 0.001, and
Fzig
is reduced from 0.203 to 0.124 0.003. The difference between

Farm
and
Fzig
is significantly narrowed. The fracture strain has been reduced by about 21%~39%, the same level as
that reported for single-wall carbon nanotube with single vacancy defect(~35% reduction in the fracture strain
[15]
).
Within all the investigated situations,
F
is found to decreases gradually for low defect ratio and enlarges after further
increasing of defect ratio (Fig. 3 (c,d)). The unusual enlargement of
F
in high range shows that although the
strength of the material is reduced, the ductility is greatly improved within this range. This kind of improvement
shows a super-ductile behaviour in the defective graphene with dense vacancy defects. Overall, for a given number
of defect ratios, the armchair configuration has less strength and lower fracture strain, but more certainty compared
with the zigzag sheets. Similar trend has also been reported previously for carbon nanotubes with randomly
occurring Stone-Wales defects
[42]
.
0.00 2 4 6 8 10
30
45
60
75
90
105
highly defective graphene,
tiny difference
graphene with single vacancy defect,
small difference between o
arm
c
and o
zig
c


M
a
x
i
m
u
m

S
t
r
e
n
g
t
h

(
G
P
a
)
Defect Ratio (%)
Armchair
Zigzag
pristine graphene,
large difference between o
arm
c0
and o
zig
c0

FIG.4 MAXIMUM STRENGTH DIFFERENCE BETWEEN ARMCHAIR AND ZIGZAG CHIRALITIES FOR MONOLAYER GRAPHENE SHEET
WITH VACANCY DEFECTS, AS A FUNCTION OF DEFECT RATIO.
To determine the statistical distribution of the uncertain maximum strength and fracture strain, we fit the simulation
data by Weibull distributions. The Weibull statistics are known to well characterize the material behaviour when
failure is governed by the weakest link (as in our situation) and had been well demonstrated to estimate the strength
of CNTs both theoretically
[42]
and experimentally
[43]
. The Weibull strength distribution can be expressed as
[44]

0
( ) 1 exp
m
F
o
o
o
(
| |
(
=
|
(
\ .

(1)

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Where m is the Weibull modulus and
0
is the scaling parameter. For sufficiently large m, the relative width of the
strength distribution decreases and
0
approximates the ensemble average strength. From a series of pre-measured
strength
i
, the parameter m can be determined by maximum likelihood method from the following equation
[44]

1
1
1
ln
1 1
ln
m N
i i N i
i i
m N
i i
m N
o o
o
o
=
=
=
= +

(2)
By iterative searching from Eq. (2) we obtained m for the defective graphene under tensile deformations, as shown in
Fig. 5. We can see that the Weibull modulus presents a decreasing trend with the increase of defect ratio and the
lowest m lies in the VD-8.5% defective graphene deformed along zigzag orientation, indicating the more uncertainty
for the obtained fracture strength within this circumstance. Generally speaking, the obtained Weibull modulus
confirms that the obtained maximum strength and fracture strain lie within the confidence interval. Thus the
conclusions as drew above are reliable.
0 2 4 6 8 10 12
4
6
8
10
12
14


W
e
i
b
u
l
l

m
o
d
u
l
u
s
Defect Ratio (%)
Armchair
Zigzag

FIG. 5 WEIBULL MODULUS (SHAPE PARAMETER) M OF DEFECTIVE GRAPHENE SHEETS, AS A FUNCTION OF DEFECT RATIO.
4 CONCLUSIONS
In summary, through molecular dynamics simulations we have demonstrated the effect of multiple vacancy defects
on the mechanical properties of monolayer graphene sheets. The maximum strength is observed to degrade with
increasing defect ratio and converges to a finite value when the ratio is high. However, the fracture strain is observed
to decrease in the low defect ratio range and increases in the high ratio range. For randomly and uniformly
distributed multiple defects, the fracture initiated at quite random locations and the crack grew irregularly, super
ductility is observed in the high defect ratio range. For a given number of defect coverage, the armchair
configuration has lower strength and smaller fracture strain, but more certainty compared with the zigzag ones. The
difference between armchair and zigzag chiralities is significantly narrowed with the presence of single defect and
nearly disappeared when the defect ratio is high. Our study as demonstrated here provides valuable insights in
understanding the mechanical properties of graphene based nanomaterials where defects are unavoidable.
ACKNOWLEDGMENT
This work was financially supported by Fujian Education Bureau (No. GA11020).
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AUTHOR
Yulin Yang, male, was born in 1980. He obtained the Master degree from Xiamen University in the field of theoretical physics.
Currently his research interests including computational physics and material science. Email: yulinyangyulin@126.com