Journal of Mechanical Science and Technology 28 (9) (2014) 3645~3652

www.springerlink.com/content/1738-494x

DOI 10.1007/s12206-014-0826-7

Mode I fracture toughness analysis of a single-layer grapheme sheet

Minh-Nguyen Ky and Young-Jin Yum*
School of Mechanical Engineering, University of Ulsan, 93 Daehak-ro, Nam-gu, Ulsan, 680-749, Korea
(Manuscript Received November 5, 2013; Revised May 21, 2014; Accepted May 23, 2014)
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Abstract
To predict the fracture toughness of a single-layer graphene sheet (SLGS), analytical formulations were devised for the hexagonal
honeycomb lattice using a linkage equivalent discrete frame structure. Broken bonds were identified by a sharp increase in the position of
the atoms. As crack propagation progressed, the crack tip position and crack path were updated from broken bonds in the molecular dynamics (MD) model. At each step in the simulation, the atomic model was centered on the crack tip to adaptively follow its path. A new
formula was derived analytically from the deformation and bending mechanism of solid-state carbon-carbon bonds so as to describe the
mode I fracture of SLGS. The fracture toughness of single-layer graphene is governed by a competition between bond breaking and bond
rotation at a crack tip. K-field based displacements were applied on the boundary of the micromechanical model, and FEM results were
obtained and compared with theoretical findings. The critical stress intensity factor for a graphene sheet was found to be
K IC = 2.63 ~ 3.2 MPa m for the case of a zigzag crack.
Keywords: Critical stress intensity factor; Fracture of graphene; Fracture toughness; Stress intensity factor
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1. Introduction
A single-layer graphene sheet (SLGS) is a one-atom-thick,
two-dimensional layer of sp2-bonded carbon that is densely
packed so as to form a honeycomb crystal lattice [1]. Youngs
modulus and the thermal conductivity of graphene rival those
measured for graphite (1.06 TPa and 3000 Wm-1K-1, respectively) [2, 3]. Graphene is the strongest known material in the
world, and while its density is only 2.2 g/cm3, it has been observed that graphene is harder than diamond and about 100
times stronger than the best steels in the world.
Fracture toughness, a critically important property for design applications, describes the ability of a material to resist
fracture when a crack is present. A coupled quantum/continuum mechanics study of graphene fracture was
previously conducted to examine fracture in nanomaterials by
coupling quantum mechanics (QM) and continuum mechanics
(CM) [4]. In the method, the continuum domain encompasses
the entire system, while quantum calculations are restricted to
a subdomain in the vicinity of the crack tip. Molecular dynamics simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene for
H-coverage spanning the entire range from graphene (H-0%)
to graphane (H-100%). It was found that the Youngs
*

Corresponding author. Tel.: +82 522592132, Fax.: +82 522591680

E-mail address: yjyum@ulsan.ac.kr

Recommended by Editor Maenghyo Cho

KSME & Springer 2014

modulus, tensile strength, and fracture strain of functionalized

graphene deteriorate drastically with increasing H-coverage
up to about 30% [5]. Large-scale molecular dynamics calculations based on a reactive bond-order potential reveal that, for a
certain graphite sheet orientation where some of the C-C
bonds are parallel to the applied strain, the system undergoes
cleavage fracture [6]. The modeling and simulations outlined
in previous work [7] highlight the atomistic mechanisms for
the nonlinear mechanical behavior of graphenenanoribbons
with edge effects, which is potentially important for developing integrated graphene-based devices. Approaches to modeling fracture at the atomic scale range from the conceptually
simple but computationally challenging fully atomistic approach, to a variety of mixed atomistic/continuum models that
include atomistic effects through either an approximate
scheme or by embedding an atomistic crack-tip region in a
bulk continuum [8]. The atomistic structures as well as the
continuum model of graphene sheet with central crack were
established [9] and the corresponding near tip stress field and
strain energy release rate were evaluated from the finite element analysis. Earlier findings [10] show that the strain energy
release rates obtained from the continuum model are in good
agreement with those derived from a discrete atomistic model.
Therefore, the strain energy release rate is an appropriate parameter that can be employed in both the atomistic and continuum models to describe the fracture of a covalently bonded
graphene sheet. Methods of computing the J-integral in an

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atomic system have been successfully developed [11]. Simulations reveal that, under small-strain deformation, the values of
the J-integral agree well with the energy release rates. An
equivalent continuum sheet model for the mechanical behavior of SLGS under external loading has also been proposed
[12]. For this purpose, the Young's modulus, shear modulus,
and Poisson's ratio of the continuum model are calculated
through an atomistic analysis of SLGS behavior. Previous
attempts by Gibson et al. to model the fracture toughness of a
brittle honeycomb structure have yielded well-known results
[13, 14]. Lim et al. [15] investigated the fracture of brittle
cellular materials, in which the maximum stress on the strut
surface is evaluated, and they found that it is necessary to
consider not only the bending moment but also axial and shear
forces. The atomistic model consists of equivalent structural
beams, where the beam properties are expressed in terms of
the covalent bond stiffnesses so as to simulate the interatomic
forces of the SLGS carbon atoms under imposed loadings.
The mechanisms of deformation and fracture of graphene
sheets under uniaxial tension were studied on the nanoscale,
while strain characteristics were determined using micromechanical relations [16]. Research on the nonlinear mechanical
properties of graphenenanoribbons [17] showed that the
nominal strain to fracture is considerably lower for armchair
graphenenanoribbons than for zigzag ribbons. Macroscopic
fracture parameters were investigated for 2D graphene systems containing atomic-scale cracks. The atomic stress distributions matched quite well with those obtained from linear
elastic solutions. Jack et al. [18] carried out systematic studies
to ascertain the influence of vacancy patterns in graphene on
the dynamics of crack propagation. Recently, new results and
models on the fracture toughness of an open-cell were presented [19, 20], and the findings were used to calculate the
fracture toughness of foams. Terdalkar et al. [21] proposed
that the fracture of a monolayer of graphene is governed by
the competition between bond breaking and bond rotation at a
crack tip. While the researchers have repeated most of the
simulations using the Tersoff-Brenner potential, K-field analysis has not yet been used to examine the behavior of cracks in
graphene.
Our main objective was to investigate the fracture toughness of SLGS. Quasi-MD simulations were first used in a
systematic analysis to examine the stress intensity factors controlling the elongation process of SLGS. We then developed a
theoretical framework to model the fracture toughness ( K IC )
of a 2D graphene sheet for both zigzag and armchair cases
using the same approach outlined by Gibson and Ashby [14].
From simple mechanics, the maximum stress was calculated
in each bond near the crack tip in SLGS and thus, the entire
network could be determined. This in turn allowed for the
formulation of expressions pertaining to bond breaking and
bond rotation at a crack tip. The validity of the devised theoretical model was confirmed by studying several open-cells
with short cracks.

Fig. 1. Geometry of a graphene sheet with a center crack. The dimension of the graphene sheet with center crack where W (width) and H
(height); (O) represents carbon atoms.

2. Atomistic simulation
MD simulations were performed to investigate the mechanical properties of hydrogen functionalized SLGS. Using
the large-scale atomic molecular massively parallel simulator
(LAMMPS) [22], a classical molecular dynamics code, atomistic simulations were conducted to investigate the propagation crack growth rate and the evolution of the associated
atomic positions near the crack tip during the development of
crack growth in SLGS. Interatomic bonds of atoms were described using the adaptive intermolecular reactive bond order
(AIREBO) potential [23], the parameters of which were set as
suggested to terminate the unphysical high bond force arising
from artificial switching functions [6]. This potential allows
for covalent bond breaking and creation with associated
changes in the hybridization of atomic orbitals within a classical potential, thereby enabling simulations of bond formation,
bond breaking, and failure of functionalized graphene.
The graphene structure consists of carbon layers where the
carbon atoms are arranged in a hexagonal pattern. The geometry of SLGS was proposed in AMBER [12] with a bond angle
of 120o between carbon atoms. A reasonable domain size was
chosen so that its outer boundary falls in the K-dominant zone,
which can make all-atom simulations computationally efficient. Our simulation method was validated by calculations
involving 4032 carbon atoms with dimensions of around
100x100, as shown in Fig. 1.
To simulate the crack growth process as accurately as possible, the displacement associated with crack-opening (mode
I) is applied to the boundary of a pristine specimen. Specifically, we used a displacement field [24] given by:

(1)

where m is the elastic shear modulus of the material, E (= 1.05

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3647

mate of atomic interactions, the interactive forces between

various atoms. This interaction is generally represented in the
form of an interatomic potential energy model, meaning it is
imperative that the interatomic potential is accurately quantified.
The stress intensity factor ( K I ) plays a key role in the
field of fracture mechanics, especially in the area of linear
elastic fracture mechanics. The underlying assumption of linear elastic fracture mechanics is that the growth of a crack is
controlled by the stress field at the crack tip. Thus, it follows
that crack growth is characterized by K I , the stress intensity
factor in opening mode.
It was found that a load step number of 52 corresponds to
an abrupt change in the positions of atoms.
The value of the normalized stress intensity factor is
(2)
Consequently, the critical stress intensity factor for graphene was found to be K IC = 3.2 MPa m .

Fig. 2. Atomic position at different load steps; the red line indicates a
crack.

3. Equivalent honeycomb analysis for the graphene

sheet model
3.1 Fracture toughness behavior of a graphene sheet

TPa) is the elastic modulus, k =

3 -n
1 +n

for plane stress,n (=

0.186) is Poissons ratio, and KI is the mode I stress intensity

factor.
In the simulations, the displacement is applied to every
atom by scaling the atomic positions via the application of
boundary conditions along the appropriate coordinates.
Asymmetric cleavage in Fig. 1 for a zigzag crack under pure
tension demonstrates that brittle fracture via bond breaking
prevails at room temperature. To obtain the fracture behavior,
the tensile loading in terms of the incremental strain rate is
applied along one of the coordinate directions. Loading in the
y-direction means that zigzag graphene is undergoing tensile
deformation.
Cracks are labeled according to the surfaces adjacent to
their tips. For example, a zigzag crack has zigzag surfaces
near its tip. As a bond breaks, the unstable geometry is associated with a sudden decrease in area and an abrupt increase in
the length of the bond at the crack tip. Fig. 2 shows the atomic
positions in a system with a zigzag crack at several different
load steps. With an available small enough increment of loading K I* = 0.005 within 60 steps and performed by step by
step, until fracture occurs, the first bond is broken abruptly
between two atoms at crack tip that are most stretched, subsequently accompanied with disruption of adjacent bonds exhibiting a dynamic fracture process.
To visualize the evolution of the atomic structure, visual
molecular dynamics (VMD) [25, 26] open source software is
employed. One of the drawbacks of MD is the a priori esti-

If a graphene sheet is loaded to a point near its fracture

stress, one cell wall will fail. This in turn causes the stress on
neighboring walls to increase until they also fail. The failed
cluster is like a crack, where the stress concentration at the
periphery causes further walls to fail as the crack propagates
across the section. The problem is best approached using the
methods of fracture mechanics. Consider a brittle graphene
sheet containing a crack cluster of broken cells. When the
sheet is loaded in tension, the cell walls will at first bend elastically. The load is transmitted through the graphene sheets as
a set of discrete forces and moments acting on each of the cell
walls. This condition defines the fracture toughness of the
grapheme sheets ( K IC ) , which we will calculate. The method
requires a number of assumptions. First, if the graphene sheet
is to be treated as a continuum, the crack length must be large
relative to the cell size. Second, the contribution of axial
forces in the cell walls to the internal stress ahead of the crack
tip is not neglected. Third, the cell wall material has a constant
modulus of rupture, d fs . Crack deflection is the process by
which an initial crack tilts and twists when it encounters a
rigid inclusion. This in turn causes an increase in the total
fracture surface area.
In the present section, we explore the tensile fracture response of a graphene sheet (Fig. 3). The fracture behavior of a
brittle graphene sheet was examined through the use of linear
elastic fracture mechanics (LEFM) concepts to estimate the
fracture toughness of the hexagonal lattice. The stress field of
an equivalent linear elastic continuum was employed to calculate the stresses on the cell walls of the lattice directly ahead of

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Fig. 3. Graphene sheet with a crack.

Fig. 5. Forces in the armchair cell wall to the internal stress ahead of
the crack tip.

above the end of the crack than that acting on the second and
third columns. The moments in the two angled beams do not
cancel out, and a dual moment rotates the vertical beam ahead
of the crack tip. This moment creates a tensile stress on the
crack side of the vertical cell wall.
The bending moment on a cell wall just ahead of the crack
tip may be expressed as follows:

Fig. 4. The local stress field supplemented by the actual tensile stress
in the cell wall.

the crack tip.

A crack with a length of 2c in an elastic solid lying normal
to a remote tensile stress s1 creates a singular local stress field,
sl [13]:
(3)
where r is the distance ahead of the crack tip (half of the width
of the cell) and s1 is the remote stress perpendicular to the
plane of the crack.
3.2 The geometry and deflections for loading in the armchair direction (X1)
In tension, the failure process is different. Upon the failure
of a cell wall in tension, the load is transferred to adjacent
walls. Failure of adjacent walls then ensues, leading to the
formation a macroscopic crack, an example of which is shown
Fig. 4.
A bending moment exists in the vertical beam ahead of the
crack due to the gradient in stress ahead of the crack tip. This
in turn results in a larger force pulling on the first column

Where M 1 and M 2 are the bending moments exerted by

the force on the wall.
If we assume that M 1 ? M 2 , then,

The resulting force on the cell wall is:

(4)
where d is the thickness (diameter) of the bonded graphene
sheet.
The above approach can be used for crack propagation
when a stress is applied in the armchair (X1) direction. The
stress on the cell wall is:

where M is the moment about the neutral axis, y is the perpendicular distance from the neutral axis, and I is the second moment of inertia area about the neutral axis.
We subsequently obtain:
(5)

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3649

Using r = l cos q and Eq. (3), we have:

Substitution into Eq. (4) yields:

From Eq. (5), we have:

(a)

With graphene sheets of q = 30

If fracture occurs when the stress exceeds the fracture

strength of the cell wall material, the following expression is
obtained:

(b)

It is helpful to interpret this result using the terminology of

fracture mechanics. Tensile fracture will occur when the fracture toughness is reached:

Fig. 6. Crack propagation leading to brittle tensile failure in a graphene

sheet: (a) the geometry and deflections for loading in the zigzag direction (X2); (b) the local stress field supplemented by the actual tensile
stress in the cell wall.

If we re-write the above equation in terms of the fracture

toughness in the armchair direction (X1), then we have:
(6)
3.3 The geometry and deflections for loading in the zigzag
direction (X2)
A bending moment in the inclined beam exists ahead of the
crack.
The bending moment of the beam may be expressed as:

Fig. 7. Forces and moments in the zigzag cell walls.

The stress in the zigzag (X2) direction may be given as:

If it is assumed that, on average, the crack occupies half the

width of the unit cell, then:

(8)

(7)
From Eq. (3), we have:

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where r =

M.-N. Ky and Y.-J. Yum / Journal of Mechanical Science and Technology 28 (9) (2014) 3645~3652

l + l sin q
.
2

From Eq. (7):

Fig. 8. Loading geometry for the finite element analysis of SLGS having a central crack with a length of 2c.

From Eq. (8), we have:

With a graphene sheet of q = 30

If fracture occurs when the stress exceeds the fracture

strength of the cell wall material,

If we rewrite the above equation in terms of the fracture

toughness in the zigzag direction(X2):
(9)

4. Finite element analysis for graphene sheets

For the finite element analysis, a grid of 100x60 cells was
employed (Fig. 8). Here, ANSYS 12.1 was used to model the
struts with the zigzag model. The stress distribution along the
outermost layer of cells is uniform and the stress field far
away from the crack tip is undisturbed. The analysis gives the
forces and moments at both ends of each strut from which the
critical skin stress of the first unbroken cell edge ahead of the
crack tip can be calculated. Failure occurs when the critical
skin stress reaches the modulus of rupture of the cell wall,
which is assumed to be constant at this point in the Ref. [14].
The thickness ( d ) and length ( l ) of a graphene sheet vary
depending on the study, and different values have been reported by Duplock [2], Zhou [27], Tu and Ou-Yang [28], Pantano [29], Kudin [30], Goupalov [31], and Reddy [32]. We
used AMBER force constants [12], where the thickness of the
C-C bond is 0.84 and Poissons ratio is 0.186 for an equilibrium length l of 1.38 .

Twenty-five different crack lengths (c = 1,2,3,25 cells)

are used in the present work. However, an experimental value
for the constant modulus of rupture (sfs) of SLGS was not
available, so we calculated sfs from Eq. (9) and obtained a
value of 29.11MPa.
Fracture occurs when the internal stress in the cell wall
ahead of the crack tip reaches sfs of the cell wall, i.e., at an
applied stress of s = s fs . The fracture toughness is then calculated as

To verify the accuracy of the modeling procedure and formulation developed in this study, we constructed a finite element model of a graphene sheet in ANSYS [33]. Since the
fundamental aspect of the developed formulation relies on the
axial and bending stresses of a carbon-carbon bond, a built-in
two-dimensional beam element is employed for the finite element analysis on the basis of the same assumptions used in the
analytical solution. The geometrical properties of the beam
elements are derived using AMBER and subsequently fed into
the model as input data.
Gibson and Ashby [13] provided an analytical formula for
the fracture toughness of open-cell foam. For a typical honeycomb with a central crack, the expression for the mode I fracture toughness is found to be [34]:

where C1 is a microstructure coefficient that was numerically

found to be 0.18 by Huang and Chiang, s fs is the modulus
of rupture of the solid cell walls, and r * and r s are the
densities of the honeycomband solid material from which they
are made, respectively.
Ultimately, the fracture toughness obtained from MD simulations for the zigzag direction case was 17% higher than the
FEM result and 21% smaller than the Ashby and Gibson

M.-N. Ky and Y.-J. Yum / Journal of Mechanical Science and Technology 28 (9) (2014) 3645~3652

Table 1. Comparison of mode I fracture toughness values.

No.

Authors

Fracture toughness of
SLGS (MPa m )

FEM (present work)

2.63

MD Theory (present work)

3.2

Mei Xu [4]

3.71

Ashby and Gibson [34]

4.04

Nicola M. Pugnoy [35]

3.21

Shi Weichen [36]

2.6454 (AC)

Bin Zhang [37]

3.38

3651

proposed in this study allow for a determination of the equivalent homogenized mechanical properties of a single graphene
sheet with different deformation and bending mechanisms of
the C-C bonds. We showed that the fracture of a single graphene sheet involves both bond rotation and bond breaking.
The fracture equation can be accurately evaluated from the
local stress field in the immediate vicinity of the crack tip.
Moreover, the local stress distributions around the crack tip
were studied and calculated by applying remote K-field deformations. A comparison of atomistic simulation and finite
element results revealed that the fracture toughness obtained
from the continuum model differs by17% with that attained
from the discrete model associated with the same boundary
condition. As a result, the concept of the strain energy release
rate is regarded as a physical quantity that can establish connections between atomistic simulations and analytical models
for modeling the fracture of a covalently bonded graphene
sheet. Our results suggest that the fracture toughness of SLGS
is independent of the crack length, and the predicted toughness
of grapheme is K IC = 3.2 MPa m .

Acknowledgment
This work was supported by the 2013 Research Fund of
University of Ulsan.

References

Fig. 9. Comparison of the mode I SLGS fracture toughness values

obtained in this work with those reported in previous research.

value. The good agreement observed between the MD simulation and numerical results indicates that micromechanics can
be a powerful tool in predicting the fracture behavior of SLGS
and other cellular solids.
From the MD simulation, the stress intensity factor K I
that will cause failure of the crack-tip elements was determined; this value was taken as the fracture toughness of the
SLGS shown in Table 1.

5. Conclusions
The results of a theoretical study on the prediction of the
SLGS fracture toughness under uniaxial tension were presented. The fracture toughness of a graphene sheet with a center crack was characterized using atomistic simulations and an
analytical model. A new MD method was also developed to
investigate the fracture of graphene sheets. The fracture
toughness values predicted by our devised models are in reasonable agreement with those from molecular dynamics simulations based on the AIREBO potential. The analytical models

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Minh-Nguyen Ky received his B.Sc.

degree from NhaTrang University and
M.Sc. degree from University of Technology in Ho Chi Minh, Vietnam, both
degrees in manufacturing engineering.
Dr. Kys Ph.D. is from University of
Ulsan and his research interests include
manufacturing and fracture mechanics.
Young-Jin Yum received M.S. and
Ph.D. degrees in Aeronautical Engineering from Korea Advanced Institute of
Science and Technology, Korea in 1981
and 1989. He is a professor of the
School of Mechanical Engineering at the
University of Ulsan, Korea.