Computational Materials Science 152 (2018) 300–307

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Computational Materials Science

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

Point defect effects on the thermal conductivity of β -SiC by molecular T

dynamics simulations
⁎ ⁎
Yichen Maoa,b, Yingying Lib, Yangheng Xionga, , Wei Xiaob,
a
School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, PR China
b
Division of Nuclear Materials and Fuel, State Power Investment Corporation Research Institute, Beijing 102209, PR China

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

Keywords: The point defect effects on phonon thermal conductivity of bulk crystalline β -SiC at 750 K and 1098 K are
Thermal conductivity calculated with reverse non-equilibrium molecular dynamics method. Quantum correction is used to correct the
Point defect corresponding temperatures. By extrapolation and quantum correction, the results of thermal conductivity of
Molecular dynamics bulk β -SiC with point defects are achieved and corrected. For the eight types of point defects studied in this
Reverse non-equilibrium
work, the thermal conductivity of SiC decreases with the increase of the concentration of certain point defects.
SiC
The thermal conductivity drops rapidly at low concentration condition and gradually reaches certain value at
high concentration condition. At high defect concentration condition, the temperature does not affect the
thermal conductivity too much. The additional thermal resistivity is proportional to the concentration of all
types of the point defects we studied. In these point defects, the interstitial SiTC decreases the thermal con-
ductivity of β -SiC the most. On the other hand, the interstitial CTSi affects the thermal conductivity the least.

1. Introduction With experimental methods, Rohde has measured the thermal

Silicon carbide (SiC) is a promising alternative cladding material for
light water reactors due to its good mechanical and thermal properties,
for example, high strength, creep resistance, low thermal expansion,
high thermal conductivity, remarkable oxidation resistance, corrosion
resistance, and low neutron absorption cross section [1–5]. Moreover,
under the extreme environment (for example, accident condition) its
mechanical properties and corrosion properties are still good at high
temperature and strong neutron radiation conditions. However, some
problems still exist for the application of SiC. First of all, it is a brittle
material and it may break during the running time. Second, since the
material defects are induced under irradiation condition, physical
properties may change due to the defects. For example, thermal con-
ductivity may become lower during the running time.
As a cladding material, thermal conductivity is an essential physical
property because it is important for the heat transfer and the reactor
safety issues of the nuclear reactor. During the running time, point
defects are generated by irradiation effects. The concentration of cer-
tain point defect is a function of irradiation dose. Different defects may
affect the thermal conductivity in different ways and the irradiation
dose may also affect the thermal conductivity. As a result, it is inter-
esting to investigate the thermal conductivity change by different point
defects and different concentrations.
conductivity of fast neutron and α -particle irradiated SiC by laser flash
method and demonstrated that the thermal conductivity decreases after
irradiation in a wide temperature range [6]. Price measured the
thermal conductivity of fast neutron irradiated SiC by heat-pulse
method and found that the thermal conductivity decreases; meanwhile,
he found that the thermal conductivity of unirradiated samples de-
creases with the increase of temperature, and that of the irradiated
samples changes less at different temperatures [7].
Numerical simulations are also used to study the thermal con-
ductivity of SiC. For example, Malakkal et al. simulated the thermal
conductivity of SiC under various temperature conditions by calculating
Boltzmann transport equation [8]. Equilibrium molecular dynamics is
used to simulate the thermal conductivity of 4H-SiC with different point
defects [9]. Equilibrium molecular dynamics is also used to simulate the
point defect effects (five types of defects) on the thermal conductivity of
β -SiC at the concentration of 0.5% [10]. Similar method is used to
calculate the effects of the concentration of vacancy and void on the
thermal conductivity of β -SiC [11]. Non-equilibrium molecular dy-
namics is used by Papanikolaou to simulate the thermal conductivity of
bulk and SiC nanowires [12] and by Crocombette et al. to study the
thermal conductivity of irradiated β -SiC and the β -SiC with various
point defects of different concentrations [13,14]. As point defects are
important to the thermal conductivity of SiC, the effects of point defects

⁎
Corresponding authors.
E-mail addresses: yhxiong@whu.edu.cn (Y. Xiong), xiaowei@snptc.com.cn, xiaowei1@gmail.com (W. Xiao).

https://doi.org/10.1016/j.commatsci.2018.05.050
Received 14 March 2018; Received in revised form 20 May 2018; Accepted 25 May 2018
0927-0256/ © 2018 Elsevier B.V. All rights reserved.
Y. Mao et al.
on the thermal conductivity are studied in this work.
In our work, the point defect effects on phonon thermal conductivity
of bulk crystalline β -SiC at 750 K and 1098 K are calculated with re-
verse non-equilibrium molecular dynamics method. By quantum cor-
rection, the temperatures are corrected as 658 K and 1036 K. Cell size
extrapolation and quantum correction are used to achieve the thermal
conductivity of bulk SiC with point defects and correct the results. Eight
types of point defects VC , CSi, SiC , CTSi, CTC , C i−C〈100〉, SiTSi and SiTC are
studied in this work and the thermal conductivity of SiC decreases with
the increase of the concentration of certain point defects.
2. Simulation model and methods
2.1. Simulation cell models
In order to simulate the thermal conductivity of cubic β -SiC. Super
cells with different lengths are generated to extrapolate the thermal
conductivity of SiC with infinite size. The cross sections of all simula-
tion cells are the same which are composed of 4 × 4 unit cells (corre-
sponding to 1.74 × 1.74 nm2 ). Here, the lattice constant of β -SiC is
a0 = 4.359 Å. The axial lengths of the super cells are 100, 150, 200, 250,
and 300a 0 (corresponding to 43.59, 65.39, 87.18, 108.98, and 130.77
nm). The total atoms of these super cells are 12800, 19200, 25600,
32000, and 38400. Periodic boundary conditions are applied in x , y ,
and z directions for all simulations.
2.2. rNEMD method
The thermal conductivity κ is the property of a material to conduct
heat. The differential form of Fourier’s law of thermal conduction can
be written as J = −κ∇T . Here, J is the heat flux perpendicular to the
section of the system which is proportional to the temperature gradient.
In general, Boltzmann transport equation [8,15–17] and molecular
dynamics (MD) are two main methods to calculate the thermal con-
ductivity. Equilibrium molecular dynamics (EMD) [18–20] and non-
equilibrium molecular dynamics (NEMD) [21–23] are two typical MD
methods used to simulate thermal conductivity. For NEMD methods,
there are two branches which are homogenous [24,25] and non-
homogenous NEMD method [26]. Homogenous NEMD method can also
be achieved by two ways. In the first way, with the extensive linear
response theory, the system’s non-equilibrium response induced by an
external perturbation can be used to calculate the thermal conductivity
[24]. This way doesn’t generate a temperature gradient. In another
way, a heat source and a sink are induced by adding and removing
energy to generate the temperature gradient, and then the thermal
conductivity is calculated by Fourier’s law of heat conduction [25]. The
temperature gradient can also be generated by exchanging the velo-
cities of the fastest atom in the middle of the system and the slowest
Fig. 1. Eight types of point defects in cubic β -SiC studied in this work. VC represents the carbon vacancy; CSi is an anti-site point defect in which a Si site is occupied by
a C atom; SiC is an anti-site defect in which a C site is occupied by a Si atom; CTSi represents a C interstitial in which a C atom is at the center of a Si tetrahedral; CTC is
a C interstitial in which a C atom is at the center of a C tetrahedral; SiTC is a Si interstitial in which a Si atom is at the center of a C tetrahedral; SiTSi is a Si interstitial in
which a Si atom is at the center of a Si tetrahedral; In the dumbbell configuration of C i−C〈100〉 two C atoms share a carbon site and the dumbbell is along the
direction of 〈100〉.
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Computational Materials Science 152 (2018) 300–307
atom located at one side of the simulated system. This scheme to cal-
culate thermal conductivity is reverse non-equilibrium molecular dy-
namics method (rNEMD) [27–29]. The computational cost of EMD
method is much higher than that of NEMD method and rNEMD method
[28,29]. Since rNEMD method is an high efficient method to calculate
thermal conductivity [27], it is used in our calculations.
In our thermal conductivity calculations all cells are divided into
200 slabs. The No.1 slab and the No.101 slab serve as the heat sink (low
temperature, section C in Fig. 2) and heat source (high temperature,
section H in Fig. 2) respectively. The velocity of the hottest atom in slab
No. 1 and the velocity of the coldest atom in slab No. 101 are exchanged
every 100 MD steps until the temperature gradient is established and
stable. The spontaneous heat flow between the heat source and heat
sink is balanced by the artificial exchange process and a stable tem-
perature distribution will be established eventually. When steady state
is established, the total heat flux J can be obtained by the net kinetic
energy exchange per second and unit area in Eq. (1),
2 2
∑ m /2(vhigh−vlow )
n
J= ,
2At (1)
where vhigh and vlow represent the highest velocity of the atom in the
heat sink and the lowest velocity of the atom in the heat source, re-
spectively. Suppose there are n times velocity exchanges happened
during the simulation time t, the summation of all of the energy ex-
changes is used to evaluate the heat flow. Because the heat flows along
two directions, there is a factor 2 in the denominator. The temperature
of each slab inside the super cells is calculated as follow:
nj
3 1
nj kB (TMD )j = ∑ mi vi2 ,
2 2 i=1 (2)
where (TMD )j represents the MD temperature of the jth slab, the operator
<> provides the mean value of the kinetic energy during certain si-
mulation time period, mi and vi are the mass and velocity of the ith atom
in the jth slab respectively, nj is the total atom number in the jth slab,
and kB is the Boltzmann constant. Once the heat flux and the tem-
perature distribution are obtained via Eqs. (1) and (2), the thermal
conductivity can be calculated through its definition.
Since point defects may affect the thermal conductivity of SiC, eight
types of point defects are generated in the β -SiC super cells. The point
defects studied are VC , CSi, SiC , CTSi, CTC , C i−C〈100〉, SiTSi , and SiTC (see
Fig. 1). In order to extrapolate the thermal conductivity of bulk β -SiC
with point defects, super cells with four lengths are used in the thermal
conductivity calculations. The lengths of the super cells with various
point defects are 100, 150, 200, and 250a 0 along the direction of the
heat flux.
For the structures of point defects, some atoms are removed, re-
placed, or added to generate vacancies, anti-sites, or interstitials in the
Y. Mao et al. Computational Materials Science 152 (2018) 300–307

2500

2000

1500

T MD (K)
Fig. 2. The schematic of a simulation cell. Lz is the length of the super cell. The
simulation cell is divided into 200 slabs. The regions marked H and C represent 1000
the heat source and heat sink formed by the velocity exchange process re-
spectively, in which there is one slab. The heat flows from heat source to sink in
two directions because of the periodic boundary condition applied in the z
500
direction. Region I represents the intermediate block that point defects (va-
cancy, anti-site, interstitial types) are generated, and the region B is used to
0
block the nonphysical phonon scattering caused by the velocity exchange 0 500 1000 1500 2000
process, in which there are 10 slabs.
T (K)

super cell, respectively. The concentrations of vacancy, anti-site, and
interstitial types (n v , na, ni ) are defined as the ratios of the number of
the deleted, replaced, and added atoms to the number of total atoms in
the super cell. Since the velocity exchange process may cause non-
physical phonon scattering in the heat source and heat sink [28,30],
defects are not generated in these regions and the slabs closed to these
two areas (section B in Fig. 2).
In our calculations, the simulations are performed by the classic
modeling tool Large-scale Atom/Molecular Massively Parallel
Simulator (LAMMPS) [31]. The modified embedded atom method
(MEAM) [32] is employed to simulate the interatomic interactions.
Fig. 3. The relation between the quantum corrected temperature TMD and the
MD temperature T for β -SiC.
will affect the thermal conductivity calculations. For example, the size
effect on the thermal conductivity calculation of Si has been extensively
studied and the results show that the thermal conductivity increases
with the increase of the length of the super cell [29,36,37]. Especially,
the relationship between the thermal conductivity and the length of the
super cell can be written as [29]:
1 a3 1 4⎞
= 0 ⎜⎛ + ⎟.

Since the MEAM SiC potential is relatively good for thermal con- κ 4kB v ⎝ l∞ Lz ⎠ (4)
ductivity calculation, it is used in the following simulations.
where a 0 is the lattice constant of the material, kB = 1.38 × J/K is 10−23
the Boltzmann constant, v is the group velocity of an acoustic branch, l∞
2.3. Quantum correction of thermal conductivity
is the phonon mean free path and Lz is the length of the material. The
thermal conductivity of bulk β -SiC with infinite size can be extrapolated
In MD simulation, the temperature is evaluated by the velocities of
with the linear relation between 1/ Lz and 1/ κ .
the atoms based on the equipartition theorem of classical statistical
mechanics in Eq. (2). However, the Debye temperature of SiC is about
2.5. The parameters for MD simulation
1200 K and the quantum corrections to the MD temperature (TMD ) and
the thermal conductivity (κMD ) are required. Because the total system
The time step of all the simulation processes is 0.25 fs. An NVT
energy at TMD of the MD simulation equals the total phonon energy at
ensemble is applied initially to equilibrate the system for 0.1 ns. During
the corresponding quantum corrected temperature T, the relation be-
this stage, the total number of atoms N, the volume of the system V, and
tween TMD and T can be established with the following equation:
the temperature T are kept as constants. The temperatures of the MD
1 1 simulation at this stage are 750 K and 1098 K. Next, the rNEMD method
〈E 〉 = 3(N −1) kB TMD = ∑ ℏωi ⎜⎛ + ⎞
⎟.

i ⎝2 exp (ℏωi / kB T )−1 ⎠
where ωi is the ith
normal mode frequency, and N is the number of
atoms in the system [33,34].
The relation between quantum corrected temperature T and the MD
temperature TMD is showed in Fig. 3. The phonon frequency calculation
is based on the MEAM atomic interaction. Because the cladding is close
to the fuel, the temperature of the cladding is higher than that of the
coolant. Our MD temperatures of 750 K and 1098 K are corrected as
658 K and 1036 K which are little higher than the cladding temperature
of light water reactors (623 K) [35] and the operating temperature of
gas-reactors (1000 K) [11].
Because the heat flux in the MD simulation system JMD is equal to
that in the real quantum system J, JMD = −κMD·∇TMD = −κ·∇T = J .
Then the corrected thermal conductivity κ can be written as
dTMD
κ = κMD· dT and κMD is the thermal conductivity calculated by MD
simulation. Thus after the quantum correction of the temperature, the
thermal conductivity of κMD in the MD simulation should be corrected
by the factor of dTMD [10].
dT
2.4. Finite-size effect of thermal conductivity
(3) is used to calculate the thermal conductivity of β -SiC with an NVE
ensemble. In this stage, the total number of atoms N, total volume of the
system V, and the total energy E are kept as constants. With rNEMD
method a stable heat flux is generated along z direction by inter-
changing the velocities of the atoms located at the heat source and the
heat sink. This stage lasts for 0.725 ns. Because it takes some time to
achieve the stable heat flux, the data of the initial part of this stage is
ignored and the data of the system with a stable heat flux is used for
thermal conductivity calculations. Especially, the data in the last 0.575
ns MD simulation is used for analysis.
3. Simulation results
3.1. Thermal conductivity of defect-free bulk β−SiC
In order to plot the temperature profile of the slabs along the z di-
rection, the mean values of the temperatures of each slab are calculated
with the following equation,
3,300,000
1
〈T (z ) 〉MD =
2, 300, 000
∑ TN (z )MD.
N = 1,000,001 (5)

Because the lengths of the super cells used in our work are shorter Here, 〈T (z ) 〉MD is the mean value of the MD temperatures of the No.z
than the phonon mean free path of β -SiC, the lengths of the super cells slab in the system, TN (z )MD represents the instantaneous MD

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Y. Mao et al. Computational Materials Science 152 (2018) 300–307

1550 130
Temperature Profile Density Profile works, for example, simulation data via Porter-NEMD method [13] and
by EMD method [11]. The discrepancy between the simulation and the
experimental results may be attributed to the existence of defects in the
1350 129
materials which increases the scattering of phonon and results the de-
crease of the thermal conductivity.

Atoms/slab
T MD (K)

1150 128 3.2. Thermal conductivity of β-SiC with various point defects

In this section, eight types of point defects are generated in the β -SiC
950 127 super cells to evaluate their effects on the thermal conductivity as de-
scribed in the Method Section.
Vacancy effect is studied first. Super cells with different vacancy
750 126 concentrations (n v ) are generated to investigate the thermal con-
0 20 40 60 80
Z (nm) ductivity. The temperature profiles of the super cells with different n v
are shown in Fig. 6(a) and the geometry of these super cells are the
Fig. 4. The temperature profile and the atomic density profile of the simulation
same with the box size of 1.74 × 1.74 × 87.18 nm3 . It shows that the
super cell along the z direction. The MD temperature is 1098 K and the box size
of the super cell is 1.74 × 1.74 × 87.18 nm3 . The linear regions of the tempera- slopes of the linear regions of the temperature profiles (temperature
ture profile are used to calculate the temperature gradients. gradients) increase with the increase of n v . As a result, the thermal
conductivity of SiC is decreased by the vacancies. The similar phe-
nomenon happens for the SiC super cells with all types of the point
temperature of the No.z slab at the time step of N. Suppose the stable
defects studied. After extrapolation to achieve the bulk thermal con-
heat flux has reached in the time step range from N = 1, 000, 001 to
ductivity of defective condition, for both temperature conditions, the
N = 3, 300, 000 , the mean values of the MD temperatures during this
thermal conductivity decreases gradually with the increase of the
period of each slab are calculated and the corresponding temperature
concentration of vacancy (see Fig. 6(b)). Especially, it drops dramati-
profile is shown in Fig. 4.
cally at low concentration condition. For example, about n v = 0.3%, the
The temperature profile (black dash line) and the atomic density
thermal conductivity of SiC drops about 70% at 658 K. Even higher
profile (blue solid line) are shown in Fig. 4. Because of the intensive
vacancy concentration does not decrease the thermal conductivity very
phonon scattering near the heat source and heat sink generated by
much. For the sample with high vacancy concentration, the tempera-
dynamic velocity exchange process, non-linear distributions appear in
ture does not affect the thermal conductivity too much, which agrees
these two regions. In the thermal conductivity calculations, the linear
the experimental results [1,7].
regions of the temperature profile (red solid lines) are adopted to
The anti-site defects drop the thermal conductivity of β -SiC dra-
evaluate the temperature gradients [38]. Especially, the two regions in
matically at low concentration condition (see Fig. 7). Especially, SiC
the ranges of the 12–38% length and 62–88% length of the super cell
drops the thermal conductivity at very low concentration condition and
(10.46–33.13 nm and 54.05–76.72 nm ) are used to calculate the tem-
then the defect effects become very weak, that is, the κ vs. na becomes
perature gradients. Due to the thermal expansion, the atomic density at
flat (see Fig. 7(b)).
the heat source is low and that is high at the heat sink (blue solid line).
The thermal conductivity of β -SiC decreases with the increase of
Because of the size effect on the thermal conductivity calculations,
interstitial concentration for the five types of interstitial atoms although
our calculated 1/ κ values as functions of 1/ Lz for different β -SiC super
the slopes of the curves are different (see Fig. 8). The five types of in-
cells under the corrected temperatures of 658 K and 1036 K are plotted
terstitials are CTSi, CTC , C i−C〈100〉, SiTSi and SiTC . The thermal con-
in Fig. 5. With linear fitting, the corrected thermal conductivity of bulk
ductivity of the system with interstitials of CTSi decreases relatively
β -SiC can be derived at 1/ Lz = 0 . That is, κ ≈ 296.24 W/(m·K) at 658 K
slower than that of other samples at 658 K. On the contrary, the thermal
and κ ≈ 180.43 W/(m·K) at 1036 K after quantum correction. The ex-
conductivity of the system with SiTC drops quickly with the increase of
perimental value of thermal conductivity of β -SiC crystal at 1000 K is
the interstitial concentration at low concentration condition. Even-
about 100 W/(m·K) which is lower than our simulation value [13].
tually, the thermal conductivity curves become flat at high concentra-
However, our results agree with the results from other simulation
tion condition.
At 1036 K, the thermal conductivity of the system with CTC de-
0.025 creases slower than that of the other four types at low interstitial
linearfit @ 658 K concentration. A crossover appears for the thermal conductivity curves
linearfit @ 1036 K
of CTSi and CTC (see Fig. 8(B)).
0.02
4. Discussion

4.1. Effect of simulation parameters on the simulation results

0.015
4.1.1. Cross section area effect on the thermal conductivity simulation
Because the length of the simulation cell affects the thermal con-
0.01 ductivity simulation, it is interesting to investigate the cross section
area effect on the thermal conductivity calculation. In order to study
the cross section effect, perfect super cells with different cross section
areas which are perpendicular to the heat flux and with the same length
0.005 are generated. The thermal conductivities for these super cells are listed
0.005 0.01 0.015 0.02 0.025
in Table 1. Although the cross section area is a variable, the thermal
-1
1/L Z (nm ) conductivity does not change too much. Since there is no heat source
and sink in x and y directions and the periodic boundary condition is
Fig. 5. The relationship between 1/ κMD and 1/ Lz . The thermal conductivity of applied in these two directions, phonon scattering in these two direc-
bulk β -SiC can be extrapolated at 1/ Lz = 0 . tions can be ignored. In general, only the length of the super cell affects

303
Y. Mao et al.
1800
perfect
n v = 0.3125%
1600
n v = 0.625%
n v = 1.25%
1400
T MD (K)
1200
1000
800
600
0 20 40 60
Z (nm)
Fig. 6. (a) Temperature profiles of the super cells in z direction with n v = 0, 0.3125%, 0.625%, 1.25% at a MD temperature of 1098 K. All the box sizes of the super
cells are 1.74 × 1.74 × 87.18 nm3 . (b) The calculated thermal conductivities (with quantum correction) as functions of the concentration of VC at the corrected
temperatures of 658 K and 1036 K.
the thermal conductivity calculation and the cross section area does
not.
4.1.2. Velocity exchange rate effect on the thermal conductivity simulation
For the rNEMD method, the velocity exchange rate may affect the
calculated thermal conductivity. In order to check this effect, the
thermal conductivities are calculated with different exchange rates.
Suppose f represents the velocity exchange rate, in another word ve-
locity exchange happens in every f MD steps. Apparently small f means
high velocity exchange rate and the corresponding heat flux J is high,
which induces a large temperature gradient. The temperature profiles
of perfect super cells simulated with different velocity exchange rates of
f = 100, 200, 500 at the MD temperature of 1098 K are shown in Fig. 9.
The three temperature profiles intersect each other around the MD
temperature of 1098 K. Our results show that the slope of the linear
region of the temperature profile decreases with the increase of f.
The calculated thermal conductivity as a function of the velocity
exchange rate f is listed in Table 2. It demonstrates that the velocity
exchange rate does not affect the calculated thermal conductivity too
much. In our calculations, f = 100 is chosen in the thermal conductivity
simulations.
4.2. Effects of point defects on the thermal resistivity
Point defects generated by the irradiation in reactors may affect
thermal conductivity of SiC. The thermal resistivities (inverse of the
thermal conductivity) of the samples with point defects are calculated
to discuss the point defect effects. Especially, the additional thermal
resistivity induced by various point defects (ΔW ) to the perfect crystal
Fig. 7. Anti-site point defect effects on the thermal conductivity of β -SiC. Thermal conductivity) of β -SiC as functions of the concentration of (a) CSi and (b) SiC .
Quantum correction is considered.
Computational Materials Science 152 (2018) 300–307
300
V C @ 658 K
250 V C @ 1036 K
200
(W/mK)
150
100
50
0
0 0.2 0.4 0.6 0.8 1 1.2
80
n v (%)
thermal resistivity (W) and the relative additional thermal resistivity
(ΔW / W ) are used to analyze. ΔW as functions of the concentration of
vacancies (n v ) at corrected temperatures of 658 K and 1036 K are
plotted in Fig. 10(a). ΔW increases nearly linearly with the increase of
the n v at both temperatures. Since the slope of the red curve is higher
than that of the blue one, vacancy effect is a little more serious at low
temperature condition.
Crocombette’s calculated the additional thermal resistivity of β -SiC
with homogenous NEMD method and argued that the thermal re-
sistivity is proportional to the concentration of the defects [14]. The
slopes of the curves of the ΔW vs n v are about 2 at 300 K and 900 K from
Crocombette’s work. Meanwhile, our calculations show that the corre-
sponding slopes are 3.28 at 658 K and 2.91 at 1036 K. Li et al. [10]
calculated the thermal conductivity of five types of point defects with a
fixed defect concentration of 0.5% by EMD method. The slopes of the
curves of the ΔW vs n v are 3.36 and 4.14 at 620 K and 877 K. Samolyuk
et al. [11] studied the relative additional thermal resistivity of β -SiC
with vacancies which are composed of half C vacancies and half Si
vacancies by EMD method. The results show that ΔW / W linearly in-
creases with the increase of n v at 1000 K. We calculated the ΔW / W of
β -SiC with carbon vacancies and our results agree with Samolyuk’s data
(see Fig. 10(b)). The slope of the curve of Samolyuk’s work is 524.80
and ours is 576.01.
Besides the vacancy in SiC, the point defect effects from all other
defects are also studied. The results show that the additional thermal
resistivity increases with the concentration of these defects pro-
portionally. The additional thermal resistivity as functions of the con-
centration of C i−C〈100〉 and SiTC are illustrated in Fig. 11. Another
observation is that the slope of the curve slightly depends on the
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Y. Mao et al.
Fig. 8. Interstitial effects on the thermal conductivity of β -SiC are studied and five types of interstitials are considered in this work. The thermal conductivity as
functions of the concentration of certain interstitial point defects at (a) 658 K and (b) 1036 K. Quantum correction is considered.
Table 1
The thermal conductivities (κ ) calculated with
different super cells. The lengths of the super cells
are fixed which are all 108.98 nm and the cross
section areas (A) of the super cells are listed in the
table below. The corrected temperature in the
simulation is all T = 1036 K. The results of cor-
rected thermal conductivity are compared.
A (nm2) κ (W/m·K)
1.74 × 1.74 86.74
2.62 × 2.62 82.43
3.49 × 3.49 78.31
4.36 × 4.36 80.24
Fig. 9. The temperature profiles of defect-free super cells in z direction at a MD
temperature of 1098 K. The size of all the samples is 1.74 × 1.74 × 108.98 nm3 .
The velocity exchange rates of f are 100, 200, and 500 respectively.
simulation temperature.
The additional thermal resistivity depends on the type of the point
defects and the temperature. The slope of the curve of ΔW vs n is de-
fined as the “impact factor” of the thermal resistivity to evaluate the
defect effects on the thermal resistivity. The impact factors of the eight
types of the point defects are demonstrated in Fig. 12. In this figure, the
higher the impact factor is, the more increase of the additional thermal
resistivity is, in other words the more seriously the point defect affects
the thermal conductivity. For the additional thermal resisitivity of β -SiC
in Fig. 12, there are four observations.
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Computational Materials Science 152 (2018) 300–307
Table 2
The calculated thermal conductivity as a function of the velocity exchange rate
at the corrected temperature of T = 1036 K. f represents the velocity exchange
rate. J represents the corresponding heat flux generated by velocity exchange.
The thermal conductivity data is corrected by quantum correction.
f (MD steps/time) J (× 1011 W/m2 ) κ (W/m·K )
50 7.84 91.36
80 5.50 90.91
100 4.51 84.11
160 3.14 83.56
200 2.59 82.94
500 1.14 90.24
— In the eight types of defects studied in this work, SiTC affects the
thermal conductivity the most seriously. The thermal conductivity
decreases with the increase of its concentration the most rapidly. On
the contrary, CTSi affects the thermal conductivity the least.
— The antisite and interstitial of Si atoms (SiC , SiTSi , SiTC ) decrease
the thermal conductivity more seriously than the counterpart anti-
site and interstitial of C atoms (CSi, CTSi, CTC ) do.
— The impact factor of SiC is close to that of SiTSi . As a result, the
effects from these two defects on the thermal conductivity are si-
milar. Analogously, the impact factor of C i−C〈100〉 is close to that of
VC .
— The temperature does not affect the impact factor very much. For
most of the defects, the impact factors at low temperature are
slightly higher than that at high temperature.
Our temperature effects on the thermal conductivity agree with the
works of Crocombette et al. [14] and Li et al. [10]. Because Cro-
combette’s added a fictitious external force to induce a heat flux
without a temperature gradient, this different simulation method
causes their impact factors to be smaller than ours. On the other hand,
our results are more close to that of Li’s [10]. Especially, Li et al. find
that SiTC decreases the thermal conductivity of SiC the most seriously.
Crocombette et al. argue that the impact factors of vacancies and in-
terstitials are larger than that of antisites. Our results show that the
impact factor of antisite SiC is rather large which agrees with Li’s results
[10].
5. Conclusions
Reverse non-equilibrium molecular dynamics is applied to simulate
the thermal conductivity of β -SiC and MEAM potential is adopted to
describe the inter-atomic interaction. Cell size extrapolation and
quantum correction are used to correct the thermal conductivity of bulk
Y. Mao et al. Computational Materials Science 152 (2018) 300–307

Fig. 10. The additional thermal resistivity as functions of the concetration of vacancy. (a) The additional thermal resistivity as functions of n v at corrected tem-
peratures of 658 K and 1036 K. (b) The relative additional thermal resistivity as a funciton of n v , which is compared with Samolyuk’s [11] results with EMD method at
1000 K.

Fig. 11. The additional thermal resistivity as functions of the concentration of the point defects of (a) C i−C〈100〉, (b) SiTC at the corrected temperatures of 658 K and
1036 K.

thermal conductivity the least.

Acknowledgments

This work is supported by International Science and Technology

Cooperation Program of China under Contract No. 2015DFA50510. It is
also supported by Project of State Power Investment Corporation under
Contract No. B-ZY04-201701.
The raw/processed data required to reproduce these findings cannot
be shared at this time due to legal or ethical reasons.

References

Fig. 12. The impact factors of eight point defects at the corrected temperatures
of 658 K and 1036 K.
β -SiC.
The point defect effects on the thermal conductivity of β -SiC are
investigated. Especially, these defects are: VC ,
CSi, SiC , CTSi, CTC , C i−C〈100〉, SiTSi , and SiTC . For all of the point defects
studied in this work, the thermal conductivity of β -SiC decreases with
the increase of the concentration of certain point defects. The thermal
conductivity drops rapidly at low concentration and gradually reaches
certain value at high concentration condition. At high concentration
condition, the thermal conductivity is not affected by the temperature
change.
In general, the additional thermal resistivity increases proportion-
ally with the increase of the defect concentration for all types of point
defects we studied. Among the defects, the interstitial SiTC decreases the
thermal conductivity the most, and the interstitial CTSi affects the
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