Computational Materials Science 149 (2018) 230–242

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Computational Materials Science

journal homepage: www.elsevier.com/locate/commatsci

The mechanism of plastic deformation in intact and irradiated GaN during T

indentation: A molecular dynamics study
⁎
Yu Qiana, Fulin Shanga, , Qiang Wanb, Yabin Yanb
a
State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi’an Jiaotong University, Xi’an 710049, Shaanxi, PR China
b
Institute of System Engineering, China Academy of Engineering Physics, Mianyang 621900, Sichuan, PR China

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

Keywords: A series of molecular dynamics simulations are carried out to study the mechanical properties of GaN. Firstly,
Molecular dynamics indentation simulations are performed on the c-plane and m-plane GaN. Combined with the evolution of defects
GaN in the GaN substrate, the anisotropic mechanical responses are discussed in detail. It is found that plastic de-
Plastic deformation formation in an intact c-plane GaN starts with generation and extension of planar defects. These planar defects
Indentation
eventually gather together and transform into a disordered region with a growing size. While for the m-plane
GaN, the deformation during an indentation is dominated by the nucleation and propagation of dislocations.
Secondly, the irradiation effect on the mechanical properties of GaN is investigated. Irradiated models, which
subjected to different irradiation dose ranging from 5 eV/atom to 50 eV/atom, are adopted in the indentation
simulations. A hardening phenomenon is found for the low-dose irradiated m-plane GaN, and the hardnesses of c-
plane and m-plane GaN decrease significantly when the irradiation dose exceeds 30 eV/atom. In addition, the
indentations conducted on the irradiated models induce dramatically different deformation behaviors. In par-
ticular, with the increase of irradiation dose, the deformation mechanism transforms from the plastic activities
on slip systems to local rearrangements of atoms in disordered regions.

1. Introduction
As a direct wide band gap semiconductor, gallium nitride (GaN) has
attracted considerable interests for a wide range of applications in op-
tical, high-power and high-frequency devices [1–4]. In most optical-
electronic devices, the GaN material is typically in the form of a c-plane
(0 0 0 1) film, and the c-plane wurtzite heteroepitaxial crystal growth on
substrates such as sapphire is a mature technology [5,6]. However,
epitaxial growth of GaN in c-direction [0 0 0 1] leads to spontaneous
and piezoelectric polarization which might negatively affect the per-
formance of devices. In order to eliminate polarization in the electric
field, fabricating the GaN material on a nonpolar crystal plane has been
employed, and the stable m-plane (1 0 −1 0) GaN has been commer-
cially available at present [7–9].
A comprehensive understanding of the mechanical property of GaN
is crucial and necessary in designing and producing the semiconductor
devices, since material is subjected to unavoidable contact loads
through the fabrication and encapsulation of GaN devices. And the
damage caused by mechanical loads can significantly degrade the
performance of the GaN devices. In addition, there is a trend that the
dimensions of optical- and electrical-devices are becoming smaller.
When the size of a device deceases to the micro/nano-scale, the me-
chanical behavior would even cause great influence on the stability of
device. Persistent efforts have been made to investigate the mechanical
characteristics of GaN using depth-sensing indentation tests [10–23].
Most of the indentation researches focus on the c-plane GaN, while little
discussion has been conducted on the mechanical property of m-plane
GaN. Besides, some of the experimental conclusions about the de-
formation behavior of GaN are ambiguous and inconsistent. Through
the investigation on the indented surface of the specimen, Weyher [18]
proposes that the slip systems on the m planes {1 0 −1 0} and c planes
{0 0 0 1} are invoked during the indentation. While according to other
experimental reports by Bradby [19], Jian [21], and Huang [22], the
plastic deformation of c-plane GaN is primarily due to the slips on both
c planes {0 0 0 1} and s planes {1 0 −1 1}. Fujikane [23] observes the
nucleation of slips on the c planes {0 0 0 1}, m planes {1 0 −1 0}, and r
planes {−1 0 1 2} in an indentation conducted on the m-plane GaN, and
the experimental results manifest that the slip system firstly activated is
{−1 0 1 2}〈−1 0 1 1〉. Hence, though it has been confirmed that the
plastic deformation of GaN film in an indentation is dominated by
nucleation and multiplication of dislocations on slip planes, further
research is still necessary to reveal the accurate deformation

⁎
Corresponding author.
E-mail address: shangfl@mail.xjtu.edu.cn (F. Shang).

https://doi.org/10.1016/j.commatsci.2018.03.041
Received 9 January 2018; Received in revised form 18 March 2018; Accepted 19 March 2018
0927-0256/ © 2018 Elsevier B.V. All rights reserved.
Y. Qian et al.
mechanism of GaN.
Another issue of interest is the irradiation effect on the mechanical
behavior of GaN. Ion beam implantation, which implants dopant atoms
into material and consequently alters the material properties, is an
useful tool for design and fabrication of GaN-based devices. However,
the inevitable implantation induced damage in lattice has not been
efficiently controlled yet. Extensive experimental studies on the damage
buildup in GaN under the ion bombardment have been made [24–27],
and it is suggested that irradiation induced amorphization would be
influenced by many conditions such as the mass of dopant atom, ion
energy, implantation temperature, and beam flux. Moreover, there is
considerable interest in determining the influence of ion implantation
on the mechanical property, since it is the prerequisite for the successful
application of implanted GaN [26,28–30]. The ion bombardment dra-
matically modifies the mechanical properties of GaN. For example, the
amorphized GaN is much softer than the intact GaN, and there is no
dislocation nucleated in the indentation of amorphized GaN, which is
not alike with that of crystalline GaN. The deformation mechanism at
atomic scale remains to be further studied.
In the present work, the deformation mechanism of wurtzite GaN is
studied using molecular dynamics (MD) simulation. Firstly, indentation
simulations are performed on the c-plane and the m-plane (0 0 0 1)
surfaces of an intact wurtzite GaN. The deformation behavior is dis-
cussed in detail by studying the relation between the load-depth curves
and the defect evolution in the material. Secondly, irradiated GaN
models are prepared by following a two-phase iteration scheme pro-
posed by Nord [31,32]. Then a series of c-plane and m-plane indenta-
tion simulations are carried out to examine the irradiation effect on the
deformation mechanism.
2. Methodology
2.1. Interatomic potential
The indentation system was consist of a diamond indenter and a
wurtzite GaN substrate. Hence the interactions between Ga, N, and C
atoms were considered. We adopted a Tersoff-Berenner bond-order
potential for Ga-Ga, N-N, and Ga-N, since this potential could accu-
rately reproduce the structural and mechanical properties of GaN
[33,34]. In order to achieve a reasonable response of contact loading
and to reduce the computational cost, the Lennard-Jones potential was
chosen to describe the interactions of C-Ga and C-N,
σ 12 σ 6
E = 4ε ⎡ ⎛ ⎞ −⎛ ⎞ ⎤, r < r0
⎣ r ⎠ ⎝r ⎠ ⎥
⎢ ⎝ ⎦ (1)
where r is the distance between two atoms; σ and ε are potential
parameters for equilibrium distance and cohesive energy, respectively.
These potential parameters were calculated according to the long-range
Vander Waals interaction [35], and their values are listed in Table 1.
Besides, in the irradiation simulation, the Ziegler-Biersack-Littmark
(ZBL) universal repulsive potential was smoothly jointed to the Tersoff
potential to describe the interaction between the high energy atoms at
short interaction distance [31,32].
2.2. Simulation model
Fig. 1 shows the unit cell structure of wurtzite GaN. From a pre-
liminary calculation by the MD method, we had determined the unit
Table 1
Lennard-Jones potential parameters for C-Ga and C-N.
Parameters C-Ga C-N
σ, equilibrium distance (Å) 3.6919 3.3677
ε, cohesive energy (meV) 8.4646 3.7235
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Computational Materials Science 149 (2018) 230–242
cell parameters of a, b, c, and u which gave the minimal total energy E
for a wurtzite GaN. A cubic GaN substrate with a dimension of about
20 nm × 20 nm × 20 nm was constructed. And nanoindentation simu-
lations were performed on the c-plane and m-plane surfaces of the
wurtzite GaN crystal, respectively. In each simulation, periodic
boundary conditions were applied in the two directions perpendicular
to the indent direction. Three bottom atomic layers were fixed to pre-
vent the substrate from shifting. The simulation system was sufficiently
relaxed, and the temperature was kept at 0 K by the Nose-Hoover
method. An NPT ensemble was adopted in the indentation simulations
using a time integration step of 1 fs.
It was well accepted that the choice of the indenter was important
for an indentation and depended upon the information one wanted to
obtain from the test, since different mechanical responses and de-
formation behaviors would be induced according to the shapes of dif-
ferent indenters [36]. Spherical indenters, which offered a gradual
transition from elastic to elastic-plastic contact, had been usually
adopted in researches on the ceramics, and robust results were achieved
[37–44]. Nevertheless, if an indenter with a sharp tip or steep edges was
adopted, stress in the material would firstly concentrate at the region
which contacted the tip or the edges of the indenter during penetrating,
which result in the plasticity around the concentrated stress. For a
wurtzite GaN, the slip planes were classified as the basal plane
({0 0 0 1}), the prism planes ({1 0 −1 0}, {1 1 −2 0}), and the pyr-
amidal planes ({1 1 −2 2}, {1 1 −2 1}, {1 −1 0 1}, {1 −1 0 2}). In
view of the slip planes, a cubic indenter, which was constructed in the
diamond lattice with a flat square cross section of 40 Å × 40 Å, was
intentionally set up in our simulations. More concretely, as shown in
Fig. 2(a), for the indentation on the c-plane GaN, the indenter was or-
iented so that the bottom edges were parallel to the [1 0 −1 0] and
[−1 2 −1 0] directions. While for the m-plane indentation model, the
orthogonal edges of the indenter bottom followed the [0 0 0 −1] and
[−1 2 −1 0] directions. Thus, in the c-plane indentation, the con-
centrated stress around the [−1 2 −1 0] indenter edges would activate
plastic slips on the {1 0 −1 2}, {1 0 −1 1}, or {1 0 −1 0} planes. While
the stress at the [1 0 −1 0] edges would induce plastic slips on the
{−1 2 −1 2}, {−1 2 −1 1}, or {−1 2 −1 0} planes. Similarly, in the
m-plane indentation, slips on the {−1 2 −1 0}, {1 0 −1 0}, {0 0 0 1},
{1 0 −1 1}, or {1 0 −1 2} planes would be activated by the stress
concentrated around the orthogonal edges of the indenter. Conse-
quently, plastic slips would be activated more directly. In addition, all
the possible scenarios of plasticity were considered in the indentations
conducted on the c-plane and m-plane GaN.
A quasi-static loading method was adopted, i.e. the indenter was
displaced 0.1 Å along the indent direction after every holding stage of
500 time steps. As a result the indenter penetrated into the GaN sub-
strate at a velocity of 20 m/s by 15 Å. The load was calculated as the
indent-direction component of the force exerted on the indenter. And
the penetration depth was calculated as the distance between the in-
denter bottom and the substrate surface.
Irradiated GaN models were generated by reproducing the simula-
tion of successive 5 keV recoils in an intact crystal. A two-phase itera-
tion scheme proposed by Nord was adopted to model the continuous
irradiation, such method had been successfully applied to simulate the
amorphization process in Si, Ge, GaAs, and GaN [31,32]. In the first
phase, an energetic recoil was started from the center of the cell. The
primary knock-on atom (PKA) was generated by giving a random Ga
atom or N atom 5 keV of kinetic energy. The cell was cooled down
towards 0 K at the borders using Berendsen temperature control
method, and the volume of the crystal was not allowed to change. A
variable time step was employed in case of overlapping atoms and to
speed up the simulation. In the second phase, the cell was sufficiently
relaxed. To be specific, the system was further cooled down to 0 K,
meanwhile, the pressure was relaxed with Berendsen method to 0 kbar
in all directions. After the relaxation phase, atoms in the cell were
displaced by a random distance in the x, y and z directions, and the
Y. Qian et al. Computational Materials Science 149 (2018) 230–242

Fig. 1. Wurtzite GaN unit cell. Red and blue circles represent Ga and N atoms, respectively. (For interpretation of the references to color in this figure legend, the reader is referred to the
web version of this article.)

periodic boundary conditions were used to bring the atoms outside the
cell back on the other side. Then the iteration continued. Each energetic
recoil was allowed to evolve for no less than 15 ps. More detail of the
simulation method and the discussion on the evolution of the defects in
GaN could be found in Ref. [31]. As a result, 10 irradiated GaN models
were obtained corresponding to the irradiation dose of 5 eV/atom,
10 eV/atom, 15 eV/atom, 20 eV/atom, 25 eV/atom, 30 eV/atom,
35 eV/atom, 40 eV/atom, 45 eV/atom, and 50 eV/atom, respectively.
And post-irradiation indentation simulations were conducted according
to the aforementioned method.
2.3. Von Mises stress analysis
In order to investigate the plastic deformation of GaN during in-
dentation, the von Mises stress analysis was carried out. According to
the yield criterion proposed by von Mises, which could also be referred
to as maximum distortion energy theory, a material would start to yield
when the second deviatoric stress invariant J2 reached a critical value
[45,46]. This criterion could be also formulated by the von Mises stress,
in particular, the yielding would start when the von Mises stress (or
equivalent tensile stress 3J2 ) reached the yield strength of the mate-
rial. The second invariant of the deviatoric stress is defined as

Fig. 2. (a) Indenter setting. For the indentation on the c-plane GaN, the indenter was oriented so that the edges were parallel to the [0 0 0 1], [1 0 −1 0], and [−1 2 −1 0] directions. For
the m-plane indentation model, the orthogonal edges of the indenter followed the [1 0 −1 0], [0 0 0 −1], and [−1 2 −1 0] directions. (b) The possible slip planes activated during the c-
plane indentation. (c) The possible slip planes activated during the m-plane indentation.

232
Y. Qian et al.
1 beginning of indentation, which implied that the indenter was under an
J2 = Tr[(σ −pI )·(σ −pI )T]
2 (2)
1 the surface of GaN, the load started to increase, and the force on the tip
p = − Tr(σ )
(3)
3
where Tr denotes the trace of a matrix, I is the unit matrix, and p is the
local hydrostatic pressure.
2.4. Coordination analysis
The defect patterns in the GaN substrate were identified by the
coordination analysis. The coordination number in a wurtzite lattice
was four, that is, each Ga (or N) atom bonded with four neighbor N (or
Ga) atoms. The Ga-N bond angles were nearly 109.5°, and the bond
lengths were approximately 1.95 Å. A cutoff distance of 2.10 Å was
chosen for coordination analysis and the software OVITO was adopted
to visualize defects [47].
2.5. Strain analysis
Atomic strain analysis was carried out to quantify the plastic de-
formation in the irradiated GaN material during indentation [48]. In
particular, the local deformation gradient tensor F for each particle was
calculated firstly based on two configurations (the deformed atomic
configuration and the original model). Then the Green-Lagrangian
strain tensor ηi = 1/2(Fi FiT−I ) was derived. Finally, the von Mises shear
invariant, which was recognized as a good measure of local inelastic
deformation, could be obtained and expressed as follows,
2
(ηyy −ηzz2 ) + (ηxx
2
−ηzz2 ) + (ηxx
2 2
−ηyy )
ηimises = 2
ηyz + ηzx2 + ηxy
2
+
6 (4)
3. Results and discussion
3.1. Load-displacement curve
In general, the mechanical response during the loading stage in an
indentation involved an initial elastic response followed by an elasto-
plastic response [49–51]. Additionally, the load-displacement curve
usually had a linear dependence at the initial stage of indentation if a
cubic indenter was employed [52,53]. But the curves obtained from our
simulations did not show a strict linear growth of load with the pene-
tration depth during the initial contacting. A similar trend could be
found from the load-depth curves in the researches on silicon carbide
[54,55].
Fig. 3 shows the load-depth curves of c-plane and m-plane GaN
subjected to indentation load, demonstrating apparently different me-
chanical behavior. Both curves showed a negative value of load at the
Fig. 3. (a) Load-depth curves of the indentation on c-plane and m-plane GaN. (b), (c), (d), and (e) are enlarged views of (a).
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Computational Materials Science 149 (2018) 230–242
attractive force from the GaN substrate. With the indenter approaching
became repulsive from attractive at the depth of about −2.2 Å and
−1.2 Å (marked as a and x in the figure) for the c-plane and m-plane
indentation, respectively.
The curve of c-plane indentation showed a higher growth rate in
load within the elastic stage a-b than that of m-plane indentation during
the stage x-y, which implied that the c-plane GaN intrinsically possessed
a higher elastic modulus. This was in accordance with the experimental
result [5].
The state b and state y marked in Fig. 3(a), (d), and (e) were of
special concern, because the mechanical response before and after these
critical states were radically different. A distinctive feature of the sub-
sequent loading curves was a series of randomly distributed load drops,
which could be referred to as “pop-in” events. The discrete drops in load
over a wide range of penetration depth indicated plastic deformation in
the GaN substrate, which were always believed to be associated with
the nucleation and propagation of dislocations and the consequently
partial release of the elastic deformation inside the material. Therefore
the first pop-in events (states b and y) were the signals of the transition
between the elastic deformation and the elastoplastic deformation.
Moreover, upon further indentation, the curve for the c-plane in-
dentation displayed a convergence trend after several violent pop-in
events, and the load exerted on the indenter kept smaller than the
critical load of about 2 μN at the penetration depth of 7 Å. While for the
m-plane indentation, it could be recognized that the load gradually
increased with many small pop-in events in the following process. These
phenomena would be discussed in the following sections combined
with the analysis of defects evolution. Finally, during the elastic un-
loading stage in both c-plane and m-plane indentations, the load
monotonically declined with a decrease in penetration depth and re-
turned to nil.
3.2. Surface contacting
As shown in Fig. 3, the load increased from negative to zero at
different depths for c-plane and m-plane indentations. Hence the di-
rectional difference in mechanical property for a wurtzite GaN, which
came from the specific atomic arrangements along different directions,
was firstly reflected in the response during the surface contacting.
In order to study the atomic movement in c-plane and m-plane
surfaces during contacting, unloading simulations were also separately
performed when the penetration depth were 0 Å and 1 Å. For the c-
plane indentation, the unloading curves in Fig. 4(a) clearly deviated
from the loading path. As plotted in Fig. 4(c), after the unloading from
0 Å, atoms around the indent region did not return to their original
locations and showed a shear strain of 0.06. For the m-plane
Y. Qian et al.
indentation, as shown in Fig. 4(b), the load-depth curve corresponding
to the unloading from 0 Å followed the loading path, while the other
unloading curve (unloading from 1 Å) illustrated a slight deviation from
the loading path. Compared with the intact model, only several atoms
in the top atomic layer demonstrated distinct displacement after un-
loading from 0 Å, as shown in Fig. 4(d). Accordingly, it was necessary to
elucidate that though both curves in Fig. 3(a) showed a characteristic of
elastic response during the initial stage of indentation, there was a
certain degree of plastic deformation occurred on the material surface,
which could be verified in the unloading simulations. And the subtle
atomic movement in the surface layers could be found at the very be-
ginning of c-plane indentation.
3.3. Evolution of defect in c-plane indentation
As introduced in Section 3.1, both indentations conducted on the c-
plane and m-plane GaN underwent an initial elastic deformation and a
subsequent elastoplastic deformation during the loading stage. We then
put focus on the plastic deformation in the material, since the elastic
deformation would recover once unloading, and any permanent da-
mage would greatly degrade the performance of semiconductor devices.
In order to identify the defect locations, analyze the specific defect
patterns and clarify the evolution of the defect structures, the co-
ordination analysis was performed.
For the c-plane indentation using a rigid cubic indenter, the stress
would firstly concentrate at the corners of the indenter and reach the
yield stress, leading to the formation of defects on substrate surface as
shown in Fig. 5(a) and (b). Though subtle as it might be, the mechanical
response of such defects nucleation could be detected as the “shoulder”
in the load-depth curve (Fig. 3(d)) when the penetration depth was
6.2 Å.
Fig. 5(c) and (d) are snapshots of the atomic configuration in the
material when the penetration depth was 7.4 Å, at which the first pop-in
event terminated. By investigating the defect evolution, it could be
recognized that the first pop-in event was mainly related to the defects
nucleation under the indenter edges which were parallel to the
[−1 2 −1 0] direction. Besides, apart from the defects at the corners of
the contact region, there was no large-scale defect formed under the
[1 0 −1 0] edges of the indenter bottom.
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Computational Materials Science 149 (2018) 230–242
Fig. 4. (a) Load-depth curve of c-plane indenta-
tion. (b) Load-depth curve of m-plane indentation.
(c) Shear strain distribution of c-plane surface
after the 0 Å – unloading. (d) Shear strain dis-
tribution of m-plane surface after the 0 Å – un-
loading. Indent regions were marked as yellow
regions in (c) and (d). (For interpretation of the
references to color in this figure legend, the
reader is referred to the web version of this ar-
ticle.)
The plastic activity under the contact region became complicated
with the proceeding of the indentation. Therefore, a close analysis was
conducted on the appeared defects when the penetration depth was 8 Å
(Fig. 6). Firstly, the forementioned defects nucleated at the penetration
depth of 7.4 Å expended to be planar defects under each of the
[−1 2 −1 0] indenter edges. The cross section along the black line, i.e.,
a side view of the planar defect under one [−1 2 −1 0] indenter edge,
was shown in Fig. 6(b), and the atomic layers were printed with dif-
ferent colors in order to clarify the atomic movement in the material.
Plastic slip on an r plane (−1 0 1 2) could be seen, and the slip direction
(marked with a red arrow) was recognized as to be [−1 0 1 −1]. Ac-
cording to the topological structures of the crystallographic defects, it
could be confirmed that the planar defects nucleated in our simulation
were different from the common planar defects, such as grain
boundary, antiphase boundary, stacking fault, or twin boundary. The
crystal structure was still perfectly ordered on either side of the planar
defect, while atoms on the planar defect did not maintain the original
wurtzite structure and lost their long-range order along the slip direc-
tion. It was hard to determine dislocation structures on the planar de-
fects, however, the leading dislocations could be defined based on the
concept of that a dislocation was the boundary between the slipping
part and the non-slipping part in a crystal. The locations of the edge
segments in the leading dislocations were marked with solid lines in
Fig. 6(a). Secondly, as introduced in Section 2.2, the cubic indenter was
intentionally set up for the easy nucleation of plastic slips on the
crystalline planes, and plastic slips on the {−1 2 −1 2}, {−1 2 −1 1},
or {−1 2 −1 0} planes were supposed to be induced by the con-
centrated stress at the [1 0 −1 0] edges of the indenter bottom. How-
ever, none of them had occurred in our simulation. Instead, under the
[1 0 −1 0] indenter edges, multiple planar defects also nucleated on the
{1 0 −1 2} planes and adjacent slip systems intersected with each other
closely, as shown in Fig. 6(a). As a consequence, planar defects, which
nucleated on a set of {1 0 −1 2} planes, made up the defect structure
under the contact region. Fig. 6(c) and (d) are the bottom view and side
view of the von Mises shear stress distribution around the defects when
the penetration depth was 8 Å. Both snapshots illustrate that the shear
stress higher than 120 GPa mainly concentrated at the leading dis-
locations. And this stress distribution induced by indentation would
keep promoting the movement of the leading dislocation towards
Y. Qian et al. Computational Materials Science 149 (2018) 230–242

Fig. 5. (a) Defect nucleation at the indenter corners when

the penetration depth was 6.2 Å. (b) Bottom view of the
defects when the penetration depth was 6.2 Å. (c) Defect
structure under the contact region when the penetration
depth was 7.4 Å. (d) Bottom view of the defect structure
when the penetration depth was 7.4 Å. The 4-coordinate
atoms are removed for easy observation of the defects and
their evolution during the indentation.

Fig. 6. (a) Bottom view of defect structure in the c-plane GaN when the penetration depth was 8 Å. The indent region is outlined with dash lines and the edge components of leading
dislocations are marked with solid lines. (b) Side view of slip plane. Atomic layers are colored in order to illustrate the atomic movement. The red arrow indicates the slip direction. (c)
Bottom view of von Mises shear stress distribution under the indent region. (d) Side view of von Mises shear stress distribution. (For interpretation of the references to color in this figure
legend, the reader is referred to the web version of this article.)

inside. found in an experimental study by Fujikane in 2012 [23]. Additionally,

Based on the above results, the mechanism for the plastic de-
formation could be explained. As shown in Fig. 7(a), in the c-plane
indentation, the incipient plasticity was dominated by the activity of r-
planes {1 0 −1 2} slip systems. Because of the orientation of the in-
denter, combined with the hexagonal symmetry of wurtzite lattice,
there was only one slip system activated under each [−1 2 −1 0] edges
of the indenter bottom, while there would be two or more slip systems
invoked under each [1 0 −1 0] edges. Dislocations with edge or screw
components were supposed to nucleate around the planar defect, se-
parating the regions which under slipping from the perfect region.
However, atoms on the slip planes became disordered promptly rather
than made up dislocation structures. Such r-plane slip of GaN was also
the r planes {1 0 −1 2} were experimentally confirmed to be the first
slip planes in the indentation research on GaN by Yokogawa in 2016
[56]. To conclude, our simulation results on the initial plastic de-
formation of c-plane GaN was in accordance with the latest experi-
mental evidence.
As mentioned above, atoms on these r planes {1 0 −1 2} lost their
long-range order along the slip directions. Consequently, a crystal with
such disordered planar defects would lost its original mechanical
strength. The load-depth curve of c-plane indentation in Fig. 3 began to
converge at the penetration depth of 10 Å. It could be recognized that
the indentation induced planar defects extended during the loading
stage, and then they intersected with each other when the penetration

235
Y. Qian et al.
Fig. 7. (a) Illustration of slip systems in the c-plane GaN indentation. (b) Side view of an r plane. (c) and (d) Display the defect structure in the material when the penetration depth were
10 Å and 15 Å, respectively.
depth was just 10 Å, forming an distorted pyramidal defect structure in
the GaN substrate, as shown in Fig. 7(c). As the indentation proceeded,
atoms around the pyramidal defect also became disordered, leading to
the defect structure grew in size, while barely further extension of any
slip system in substrate could be found (Fig. 7(d)). These phenomena
indicated that during the indentation from penetration depth of
10–15 Å, the load from the indenter did not cause additional large-scale
elastic deformation. Instead, atomic rearrangement around the dis-
torted pyramidal defect was predominant.
Different results were shown in a recent simulation research by
Xiang et al. [57], in which the mechanism for the plastic deformation in
GaN was well studied. Specifically, nucleation and propagation of dis-
location loops were induced by the c-plane indentation using a sphe-
rical indenter. And the principle slip systems were determined as 1/
3〈1 1 −2 0〉(0 0 0 1) and 1/3〈1 1 −2 0〉{1 −1 0 0}. Theses simulation
results could also be supported by the experimental study by Weyher
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Computational Materials Science 149 (2018) 230–242
Fig. 8. (a) Front view of the defect nucleation in the ma-
terial during the m-plane indentation when the penetration
depth was 10.5 Å. (b) Bottom view of the defects under the
contact region. (c) Front view of the defect structure when
the penetration depth was 12.0 Å. (d) Bottom view of the
defect structure at the penetration depth of 12.0 Å. The
corners of the indenter are marked as M, N, P, and Q in the
figure. The 4-coordinate atoms are removed for easy ob-
servation of the defects and their evolution during the in-
dentation.
[18]. But, the nucleation of disordered planar defect was absent. We
ascribed the differences in the simulation results to the different po-
tentials used. Concretely, the Stillinger-Weber (SW) potential for GaN
by Bere [58] was adopted by Xiang et al., while we used the Tersoff
potential proposed by Nord [33,34]. Though both the Tersoff and SW
potentials were widely employed for atomic interactions in GaN, there
was a certain difference between them leading to different simulation
results. Moreover, the limitation of potentials should be of concern
since the potentials cannot perfectly represent the interaction between
atoms in reality. For instance, plastic slips on the s planes {1 0 −1 1}
were observed in many experimental studies [19–22]. However, such
phenomenon was not shown in our simulation, nor in the simulation by
Xiang. Further researches with modified potentials were necessary, but
that was outside the scope of this article. Another example was the
simulation studies of Si. It had been experimentally confirmed that both
Y. Qian et al.
Fig. 9. (a) Defect structure under the contact region when the penetration depth was 13.4 Å. (b), (c) and (d) display the perspective views of the defect structure during the indentation
stage from depth of 12.6 Å to 13.4 Å. (e), (f) and (g) provide the side views of the screw component of the dislocation loop from the indentation depth of 12.6 Å to 13.4 Å.
the phase transformation and the dislocations interaction could be in-
duced in Si during an indentation [59]. However, though simulations
with the SW potential could successfully result the generation of dis-
locations and stacking faults in Si, the phase transformation was hard to
be activated. Because the SW potential overestimated the energy barrier
for the high-pressure phase transformation of Si. While the simulations
using the Tersoff potential showed Si crystal experienced a phase
transition from the cubic diamond to the β-tin structure, but dislocation
slip in the material was not obtained [60,61].
3.4. Evolution of defect in m-plane indentation
The GaN material experienced a different deformation in the m-
plane indentation. Fig. 8 illustrates the initial defects nucleation during
the indentation, the indenter corners are marked as M, N, P, and Q.
Because of the shape of the indenter and the consequent stress con-
centration at the indenter edges, the nucleation of defects occurred on
the material surface when the penetration depth was 10.5 Å, and this
was correspond to the first “shoulder” on the load-depth curve
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Computational Materials Science 149 (2018) 230–242
(Fig. 3(e)). From Fig. 8(a) and (b), it could be recognized that the initial
defects nucleated on the surface possessed a line shape and followed the
[0 0 0 1] direction. Then, during the first pop-in event, i.e., the stage
from penetration depth of 10.5–12 Å, an “U-shaped” half loop nu-
cleated and emitted from the material surface under the indenter edge
NP, as shown in Fig. 8(c) and (d).
In order to characterize the defect evolution more clearly, a part of
the dislocation loop under the indenter corner P, i.e., the defect struc-
ture under the dotted line marked region in Fig. 8(d), was extracted
from the GaN model, and snapshots of the defect structure during the
stage from the penetration depth of 12.6–13.4 Å are illustrated in Fig. 9.
The U-shaped dislocation loop comprised an edge component and two
screw components, the atomic structures of them were also provided in
Fig. 9(a). By making Burgers circle around the dislocation and mapping
it to a reference lattice, we identified the Burgers vector as being of 1/
3[−2 1 1 0]. Before the indentation depth of 12.6 Å, the edge compo-
nent of the shear loop slipped on an (0 1 −1 0) plane towards the
[−2 1 1 0] direction, while the two screw components gradually ex-
tended from the material surface along the [−2 1 1 0] direction,
Y. Qian et al. Computational Materials Science 149 (2018) 230–242

Fig. 10. (a) Bottom view of defect structure in the m-plane GaN when the penetration depth was 13.4 Å. The indent region was outlined with dashed lines. (b) Bottom view of von Mises
shear stress distribution. (c) and (d) are the side view of the defect structure and von Mises distribution at the penetration depth of 13.4 Å, respectively.

Fig. 11. (a) Illustration of slip systems in m-plane GaN indentation. The defect evolution from the penetration depth of 12.5 Å to 15.0 Å are shown in (b), (c), and (d).

respectively. As shown in Fig. 9(b) to (g), with the advancing of the
edge component on the (0 1 −1 0) plane, slips of the screw components
on the {0 0 0 1} planes were induced. Specifically, only the rear part of
the screw component underwent the slip on the (0 0 0 1) plane, while
the front part kept extending along the [−2 1 1 0] direction. The angle
between the front part and the rear part of the screw component be-
came 120° when the penetration depth was 13.4 Å. Similar emission of
dislocation loop could also be found under the other [0 0 0 1] indenter
edge (marked as MQ in Fig. 8(b) and (d)) after the penetration depth of
13 Å, hence there were two dislocations shown in the m-plane in-
dentation. In addition, it was worth noting that there was no disordered
planar defect appeared during the m-plane indentation. The distribu-
tion of von Mises shear stress was also calculated, as shown in Fig. 10.
We found that the stress higher than 120 GPa was responsible for the
plastic slip of the dislocations, and shear stress higher than 140 GPa
mainly concentrated at the screw components of the dislocation loops.
Based on the simulation results, the mechanism of plastic
deformation during the m-plane indentation was summarized, as shown
in Fig. 11(a). In general, plasticity in the m-plane GaN was dominated
by the nucleation and propagation of the U-shaped dislocations. The
edge segments of the loops would slip on the m planes {1 0 −1 0} to-
wards inside, while the rear part of the screw segments would sweep on
the c planes {0 0 0 1}. And the plastic slips nucleated on the m planes
{1 0 −1 0} and c planes {0 0 0 1} did not cause a planar defect.
Though dislocations were induced, the most part of the internal
crystalline structure was intact during indentation, which signified that
the GaN crystal still kept substantial mechanical strength. The load
from the indenter would cause a large-scale elastic deformation in the
material. Hence the load-depth curve of m-plane indentation (Fig. 3)
showed a gradual rise in load from the depth of 12 Å to 15 Å. The
fluctuations or pop-in events on the curve were correspond to the small-
scale release of elastic deformations around the moving dislocations.

238
Y. Qian et al.
Fig. 12. (a) Potential energy change compared to perfect crystal as a function of irradiation dose for GaN. (b) Percentage of wurtzite structure left in crystal during irradiation. (c) Change
of density compared to the original crystal.
3.5. Mechanical response after 5 keV irradiation
Irradiated GaN models were obtained from the irradiation simula-
tion. Defects accumulated in the crystal during the successive energetic
recoils, and full amorphization was finally achieved, where the poten-
tial energy of the system saturated at the dose of about 50 kV/atom, as
shown in Fig. 12(a). Variations of some imperative aspects related to
the mechanical property of the material were also collected in Fig. 12.
Due to the irradiation, the wurtzite lattice might not maintain its ori-
ginal structure. As shown in Fig. 12(b), the percentage of wurtzite
lattice in the system decreased dramatically. Volume expanded by
about 15% when the irradiation dose was 50 eV/atom, and the con-
sequent decrease in density could be recognized in Fig. 12(c).
From the irradiation simulation, 10 irradiated GaN models were
obtained corresponding to the irradiation dose of 5 eV/atom, 10 eV/
atom, 15 eV/atom, 20 eV/atom, 25 eV/atom, 30 eV/atom, 35 eV/atom,
40 eV/atom, 45 eV/atom, and 50 eV/atom. These models were referred
to as models A, B, C, D, E, F, G, H, I, and J for simplicity in the following
discussion. Then a series of c-plane and m-plane indentation simulations
were conducted on these irradiated models. The load-depth curves are
illustrated in Fig. 13(a) and (b).
For the c-plane indentation conducted on model B and the m-plane
indentations conducted on models A, B, and C, the load-depth curves
showed unusual peaks at the indent depth of about −1 Å. These phe-
nomena seemed to occur only in the indentations on the low-dose ir-
radiated material. Through the observation of the irradiated lattice,
combined with the structural analysis in Ref. [31], it could be known
that the point defects did not distributed evenly over the low-dose ir-
radiated GaN. There were several defect-concentrate regions just under
the indenter. Therefore, the interaction force along the indent direction
between the substrate and the indenter reached zero at an early
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Computational Materials Science 149 (2018) 230–242
penetration depth compared to the other indentations, and the load-
depth curves showed unusual peaks with the indenter approaching the
GaN surface.
For an irradiated material, it was not appropriate to separate its
mechanical response into an elastic stage and an elastoplastic stage,
since large-scale plastic deformation might be induced at the beginning
of indentation. As plotted in Fig. 13(a), the loading curves of c-plane
indentations corresponding to the models A, B, C, and D still showed a
monotonic increase in load at the initial stage and a convergence trend
in the final stage, which was similar to that of intact crystal GaN, al-
though there was only about 60–20% wurtzite lattice left in the irra-
diated models A, B, C, and D. While for the models E, F, G, H, I, and J,
their load-depth curves did not show obvious transformation of the two
stages as mentioned above. In stead, only a gradual increase in load
could be observed. Based on the trend of the curves in the final stage
ranging from depth of 10 Å to 15 Å, the irradiated models could be
divided into two groups. The first group included the models which
were subjected to irradiation less than 20 eV/atom dose, i.e. the models
A, B, C, and D. The load-depth curves corresponded to the first group
were close to the that of intact GaN in the final loading stage. The rest
models (E, F, G, H, I, and J), which were subjected to irradiation more
than the dose of 25 eV/atom, were classified as the second group. The
load-depth curves corresponded to the second group were apparently
lower than that of the intact GaN. It could also be recognized that the
final load exerted on the indenter at the penetration depth of 15 Å
declined with an increase in irradiation dose when the dose was higher
than 30 eV/atom. And the loading curves of models I and J were almost
overlapped, which was correspond to the total amorphization of ma-
terial.
The loading curves of m-plane indentations are shown in Fig. 13(b).
The group mode remained valid, since the final parts of the loading
Y. Qian et al.
Fig. 13. (a) Loading curves of c-plane indentations corresponding to different irradiated models. (b) Loading curves of m-plane indentations corresponding to different irradiated models.
Fig. 14. Hardnesses of c-plane and m-plane GaN as a function of irradiation dose.
curves corresponding to the first group (models A, B, C, and D) were
distinctly higher than those curves corresponding to the second group
(models E, F, G, H, I, and J). It could be identified that the load-depth
curve corresponding to the model A was significant higher than other
curves, demonstrating a hardening phenomenon. For the second group
models, final load exerted on the indenter at the depth of 15 Å in the m-
plane indentations also declined with an increase in irradiation dose.
Little fluctuations could be recognized on all the loading curves.
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Computational Materials Science 149 (2018) 230–242
These fluctuations implied atomic relocation, including nucleation of
dislocations or local rearrangements of atoms in disordered clusters.
Hardness was calculated according to Meyer definition [49,62,63],
Pmax
H=
A (5)
where Pmax stands for the maximum indentation load, and A is the area
of the indent region. Fig. 14 shows the hardness of GaN as a function of
irradiation dose. For an intact crystal, the c-plane GaN was slightly
harder than m-plane GaN, which was in agreement with the experi-
mental results. However, their hardnesses obtained in the present
study, 125.3 GPa for c-plane GaN and 123.4 GPa for m-plane GaN, were
about 6 times as much as those from experimental results by Fujikane
[5,64]. This could be attributed to the indentation size effect, i.e. an
increase in hardness as indentation size decreased. According to the
reports [65–68], the magnitude of the size effect could be more than 3
times the hardness value on the macro scale, and the simulation study
of diamond by Harrison even yielded results 10 times harder than ex-
periments [69].
The curves in Fig. 14 demonstrated a great dependence of hardness
on the irradiation dose. From the irradiation dose of 0 eV/atom to
20 eV/atom, the hardness of m-plane GaN showed few signs of sub-
siding, while the hardness of c-plane GaN decreased gradually from
Y. Qian et al.
Table 2
Hardnesses of intact GaN and irradiated models.
Model c-plane (GPa) m-plane (GPa)
Intact 125.3254 123.4255
A 123.3555 145.7524
B 112.9116 125.7913
C 117.5228 121.3270
D 109.4889 123.3966
E 88.1894 93.6611
F 93.6594 102.2361
G 88.0675 91.0925
H 80.3260 80.5270
I 72.9718 74.4769
J 72.6664 67.6141
125.3 GPa to 109.5 GPa. In addition, Fig. 14 shows a notable increase in
m-plane hardness to about 145.8 GPa at the irradiation dose of 5 eV/
atom, which was even higher than that of intact m-plane GaN, corre-
sponding to the aforementioned hardening phenomenon. Though the
hardness of an intact c-plane GaN was higher than that of intact m-plane
GaN, the irradiated m-plane GaN was harder than the c-plane GaN
under the irradiation less than the dose of 35 eV/atom. There was a
sudden drop in both hardnesses at the dose of 25 eV/atom. After a re-
increase when the dose was 30 eV/atom, the hardnesses decreased
monotonically with the increasing of irradiation dose from 30 eV/atom
to 50 eV/atom, and the c-plane GaN became harder than m-plane GaN
again at the dose of 50 eV/atom. Eventually, the hardnesses decreased
by about 63.6% and 45.2% for the c-plane GaN and m-plane GaN, re-
spectively. The specific hardnesses of the intact and irradiated models
are summarized in Table 2.
According to the above discussions, two aspects were to be em-
phasized. Firstly, irradiation induced hardening could be found for the
low-dose irradiated m-plane GaN. Secondly, the amorphous GaN pre-
pared by high-dose irradiation was much softer than the crystalline
GaN.
The latter phenomenon was consistent well with the experimental
results [28–30,70]. And this behavior was attributed to the fact that an
amorphous GaN possessed a less dense structure which was composed
of Ga-rich matrix with randomly embedded N2 bubbles. Densification,
which was a main plastic deformation mechanism in the non-crystalline
material, would be preferred once the amorphous GaN was under a
compression load, leading the GaN to be softer.
The former phenomenon, i.e. the irradiation induced hardening of
GaN, had been found experimentally in the researches on c-plane GaN
by Kucheyev [70] and Kavouras [28,29]. However, few studies had
been done on the irradiated m-plane GaN until now. As mentioned in
Sections 3.3 and 3.4, indentation induced plastic deformation in an
intact c-plane GaN started with generation and extension of disordered
planar defects. While for an m-plane GaN, the deformation was domi-
nated by the nucleation and propagation of dislocations. Point defects,
Fig. 15. Strain distribution in the material at the penetration of 15 Å according to different irradiation doses ranging from 0 to 50 eV/atom.
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Computational Materials Science 149 (2018) 230–242
which generated in the crystal under the low-dose irradiation, would
have little impact on the generation and extension of planar defects in
the c-plane GaN. But the pinning effect of point defects on the in-
dentation induced dislocations would significantly change the de-
formation behavior of m-plane GaN. As for the irradiation induced
hardening of c-plane GaN observed in experiments [28,29,60], such
phenomenon might be related to the pre-existing dislocations, which
nucleated during the preparation of material. Thus further simulation
study upon the effect of pre-existing dislocations would be necessary in
order to verify this assumption.
By investigating the strain distribution in the crystalline and irra-
diated materials under the conditions of c-plane and m-plane indenta-
tions, as shown in Fig. 15, it was found that with the irradiation dose
increasing, the deformation mechanism transformed from the plastic
activities on slip systems inside the material to local atomic re-
arrangement in disordered regions near the material surface. Such
transformation had also been observed in a simulation research on SiC
[71].
4. Conclusion
To summarize, molecular dynamics simulations are carried out to
investigate the deformation mechanism of GaN, which would comple-
ment the experimental studies. It could be recognized from the load-
depth curves that the c-plane and m-plane GaN exhibit different me-
chanical responses under the condition of indentation, since the wurt-
zite GaN is anisotropic in nature. The atomic processes involved in the
deformation illustrate that a series of r-plane slip systems are activated
beneath the periphery of the contact region in the c-plane indentation,
and finally result in a distorted pyramidal defect structure. For the m-
plane indentation, nucleation and propagation of dislocation loops are
observed in the GaN substrate, and the activities of dislocations do not
left any planar defect. A close discussion is made on the relationship
between the pop-in events in the load-depth curves and the evolution of
defects in the material. Besides, the irradiation effects on the mechan-
ical properties of GaN have been investigated. A hardening effect of
point defects on the m-plane GaN is observed. The hardnesses of c-plane
and m-plane GaN decrease significantly when the irradiation dose is
higher than 30 eV/atom. Additionally, with the irradiation dose in-
creasing, the deformation mechanism transforms from the plastic ac-
tivities on slip systems to local densification in disordered clusters.
These results could be helpful in promoting the development of nano-
scale semiconductor devices with required properties.
Acknowledgements
This work was supported by NSAF Joint Fund through Grant No.
U1330116 and National Natural Science Fund of China through Grants
No. 11272243 and No. 11672220.
Y. Qian et al.
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