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Effects of temperature and strain rate on the mechanical properties of hexagonal boron nitride
nanosheets
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2014 J. Phys. D: Appl. Phys. 47 025303
(http://iopscience.iop.org/0022-3727/47/2/025303)
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This content was downloaded on 23/03/2015 at 11:41
doi:10.1088/0022-3727/47/2/025303
The effect of temperature and strain rate on mechanical properties remains an open topic in
research of hexagonal boron nitride (h-BN) nanosheets. To examine these fundamental issues
we have performed molecular dynamics simulations to record the stressstrain curves in
tensile tests and measure Youngs modulus, fracture strength and fracture strain in armchair
and zigzag directions. Comparing the results obtained at different temperatures and strain rates
we have quantified the effects of the two factors on the tensile properties of the h-BN
nanosheets. The influence of crystal orientation is also examined in the present study. It is
found that the h-BN nanosheets are basically an anisotropic material whose tensile properties
vary substantially with temperature and strain rate. In particular, a yielding platform is
observed for the h-BN nanomaterial at relatively low temperature.
Keywords: hexagonal boron nitride, temperature, strain rate, mechanical properties,
molecular dynamics
(Some figures may appear in colour only in the online journal)
of 2D h-BN nanosheets has also started very recently. Bosak
et al [24] measured the elastic moduli (811 GPa) of h-BN
based on inelastic x-ray scattering measurements. Using
atomic force microscopy, Golbergs group [14] found that
the bending modulus of the h-BN sheets increases with
decreasing thickness and approaches an asymptotic value of
monolayer BN sheets when the thickness is below 50 nm. In
addition, notably improved thermal and mechanical properties
have been observed for the polymer composites reinforced
by BN nanosheets [19]. In addition to the experimental
work, theoretical studies have been conducted to simulate the
behaviour of h-BN nanosheets. Ohba et al [25] reported the
elastic constants and bulk modulus based on first-principles
calculations. The ab initio studies were also carried out by
several groups [2629], where Youngs modulus achieved for
h-BN nanosheets fell in the range of [809.1 GPa, 846.1 GPa].
More recently, Bohayra Mortazavi et al [30] investigated the
tensile response of single layer BN sheets using molecular
dynamics simulation (MDS). The obtained elastic moduli are
close to those of BN nanotubes, which vary between 0.8 and
0.85 TPa depending on the chirality. A Youngs modulus of
716.3 GPa was also obtained for h-BN nanosheets in Zhao
1. Introduction
T Han et al
3
c
d
h
n
2
B
R
D
1
A
fR (r) = Ae1 r
fA (r) = Be2 r
1,
fC (r) = 21 21 sin
0,
(rR)
,
2D
r <RD
RD <r <R+D
r > R + D.
Here fR (r) and fA (r) are the repulsive and attractive pair
potentials, respectively. The cutoff function fC (r) is defined to
limit the range of the potential and thus save the computational
resources required in the MDS. Normally the cutoff distance R
is chosen to include only the first-neighbour shell. In addition,
bij is the bond order function that determines the strength of
the attractive term. It takes the form below.
bij = (1 + n ijn ) 2n
m
m
ij =
fC (rij )g(ij k )e3 (rij rik )
1
k=i,j
g( ) = 1 +
c2
c2
.
d2
(d 2 + (h cos )2 )
BN-interaction
NN-interaction
BB-interaction
3
1
1.9925
1092.9287
12.38
0.5413
0.364 153 367
0.000 011 134
2.784 247 207
3613.431 337
2
0.1
2.998 355 817
4460.833 973
3
1
0
17.7959
5.9484
0
0.618 4432
0.019 251
2.627 272 104
2563.560 342
2
0.1
2.829 309 329
2978.952 79
3
1
0
0.526 29
0.001 587
0.5
3.992 9061
0.000 0016
2.077 498 242
1173.196 962
2
0.1
2.237 257 857
1404.475 204
T Han et al
T Han et al
Table 2. Comparison of the calculated Youngs modulus and strength of h-BN nanosheets with previous experiments and calculations.
Effective thickness of 0.333 nm of h-BN nanosheets is adopted when dealing with the published data.
Reference
Year
Method
Youngs modulus
(GPa)
Present study
Mortazavi et al [30]
Zhao et al [31]
Bosak et al [24]
Green et al [61]
Ohba et al [25]
Kudin et al [26]
Topsakal et al [27]
Peng et al [28]
Mirnezhad et al [29]
Eun-Suok Oh [46]
Boldrin et al [62]
2013
2012
2013
2006
1976
2001
2001
2010
2012
2013
2011
2011
Molecular dynamics
Molecular dynamics
Molecular dynamics
Inelastic x-ray scattering
Lennard-Jones and electrostatic potentials
First-principles calculations
ab initio
ab initio
ab initio
ab initio
Continuum lattice approach
Molecular mechanics(SH-UFF)
881.1
825
716.3
811
802.5
951.5
810
809.1
846.1
829
977.2
797.0
Strength (GPa)
Strain
133.2
165
120.4
0.332
0.302
0.280
T Han et al
T Han et al
4. Conclusions
T Han et al
Figure 10. (a) Youngs modulus and (b) the fracture strength of the
h-BN nanosheets as a function of strain rate at temperatures
T = 300, 900 and 1500 K.
and strain rates. The tensile response has been studied and the
effects of temperature and strain rate have been examined for
the tensile properties of h-BN nanosheets. The new findings
obtained in the present simulations are as follows.
(1) The single-atom layer h-BN nanosheets are basically
anisotropic materials with Youngs modulus, fracture
(yielding) strength and fracture strain varying substantially with crystal orientations. In the armchair direction,
the h-BN nanosheets exhibit lower Youngs modulus but
higher fracture strength than those in the zigzag direction.
Lower fracture strain is achieved in the armchair direction
at low temperature but it turns out to be even greater than
that along the zigzag direction at high temperature.
(2) Raising temperature generally exerts a softening effect
on the h-BN nanosheets. As the temperature rises from
0 to 2000 K, Youngs modulus, fracture strength and
fracture strain decrease by around 26.5%, 62.1% and
68.2%, respectively. The chirality effect on the rate of
7
T Han et al