h 46 

h 10 q
2010 f 10 m h 12441249 ;

Vol.46
ACTA METALLURGICA SINICA

No.10

Oct. 2010 pp.12441249

i_SO2K6WfU8?q:JgRV

svr tuw
(6 | $< O .;.k, 6 | 150001)
m h *SUZ%O*Ba nC"m./Td
, b4 3 [ Tersoff 49ENBh"faJ+S, Td3 C, BN
? SiC [J-aEY4:. 335p
vp?ld%OdLJw 3 [J-aYaQ, w 3 [JaY%a"3w. |2P: [J-aY k Q5p L asdzsd, 0wP8 k L *, ^}~#"E
>:^[a*B~>; [J-aYQvp'zrf; Q%OasP, [J-aYWsdHrfa
4, T 3 [J-aY~%+wOa%O"d; d_m 3 [J-aYJP[Hq: C, BN ? SiC.
E5 nC"m./, [J-, Y
o=>IC O482.22
ab0ZN A
an.C 04121961(2010)10124406

MOLECULAR DYNAMICS SIMULATION ON THERMAL

CONDUCTIVITY OF ONE DIMENISON
NANOMATERIALS
GAO Yufei, MENG Qingyuan
School of Astronautics, Harbin Institute of Technology, Harbin 150001
Correspondent: MENG Qingyuan, professor, Tel: (0451)86414143,

E-mail: qym@hit.edu.cn
Supported by National Natural Science Foundation of China (No.10772062)
Manuscript received 20100407, in revised form 20100630

ABSTRACT The Nonequilibrium molecular dynamics (NEMD) simulation method which is based
on the linear response theory is applied to simulate the thermal conduction process of C, BN and SiC
nanotubes. The threebody Tersoff potential is used to simulate the interactions among atoms. The
effects of axial length, temperature and tensile strain on the axial thermal conductivity of the three
kinds of nanotubes are investigated, and their thermal conductivities are compared and analyzed. The
simulation results show that the axial thermal conductivity increases as the axial length increases, and
exhibits a relationship k L that is in agreement with the solution of Boltzmann-Peierls phonon
transport equation (BP equation). It is found that the thermal conductivity of nanotube decreases
with the increase of temperature. As the tensile strain increases, the thermal conductivity of nanotubes
show an slight increase first, and then decreases. But, the corresponding tensile strains at which
the tendency of thermal conductivity of the three nanotubes changes are different. Under the same
conditions, the sequence of thermal conductivity from the biggest to the smallest is in the order of
carbon nanotubes, boron nitride nanotubes and carbon silicon nanotubes.
KEY WORDS nonequilibrium molecular dynamics simulation, nanotube, thermal conductivity

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*

1 $/U X 10772062

:[r : 20100407, :['r :
+wh
: a, , 1984 g%, !3%
DOI: 10.3724/SP.J.1037.2010.00164

1vX Z b/  7AT[n\K >Lj #gvn

 b) 7. \K.,r??t ) 7X Z &b
 ZA eUi, y_Ffb 5,r#e)
7 x vn bF &b#  b 0  X4R& b
gp, MG =+.
Mingo  Broido 5~ Boltzmann ?n ;
 V ?n:F _\ \K. b  Z A_t 6q 
>Le}(-Fb+, Fye xG?%#4
m, yY\K.>LPbk&+CD/y=.
[1,2]

[3]

20100630

[4]

h 10 q
` : =sZI'5X
$`` !l-.S
1245
Pop e
 Yu e 5-644 S C \K. 2r
1 XX
bZ &b, / 2 _\ q 4 w C \K. b  Z A N
E=
V
(1)
2
\x Wm K . U V[-6Y \ y D )FY >q
P e M b #^, Yy-6S _b C \K. b  Z A
V = f (r )[f (r + b f (r ))]
(2)
}3 $ pB Q (10210 Wm K ) , 

fb/b-6}3. +T`OUeb
1:r <RD
, Zhang  Li 44Gx C \K.ZAbR f (r) = sin ( ) : R D < r < R + D

, YC4nVG VGb,i; Nanda e 4

0:r >R+D
(3)
4 a (PAO) Ee9^,r\K)7by
f (r) = Aexp( r)
(4)
D F x C \K. Z &b b R, }3  Q # e b y
DFx C \K.bZAXY(Tsgb#e,T;
f (r) = Bexp( r)
(5)
Maruyama e
44 C \K.ZA_6qb
b = (1 + )
(6)
+,  R 6qb te,  Z AXt Qb 5; Bi e
X
ToDV# n /044K&i# x C \K
=
f (r )g( )exp[ (r r ) ] (7)
. Z A b R,  K&i# x C \K. Z AXs


g,T.
c
c

(8)
g() = r
1+
wr, zx\K.Z&bb49X q C
d
[d + (cos cos ) ]
\K., {x BN \K. SiC \K.
XY. P 0 , i, j  k ri#*=; E rf'b2; V r
H x \K.0 /0& b 4X4? kb7 3, :i#gblb; r r:i#gbl6; f r{v:
Ux1xt1b/-A;bb4B, {/-A F; f ri#gj?b; f ri#gNb; b rl*
Px
5\K.}(-F' vnZ&b
-F; rXkuF; rlu; R  D r{v5
X#Qb&;IJ, TFX9x\K.b/-A r-2; A  B rib;  r -F; ro
P#fb4.
DVlu; \VF; rOC{v!0b-F; n x
 y + T q x b
oDV# n /04 PiS,b?F; m  r r5:Fb(~F;
44 C, BN  SiC \K. b /-AP, Z& g() rlu $ :F; c  2uz qb R; d OCf
Px\K.Z&bbR; e,446q xuqbA(;q.
w qx BN  SiC \K. Z &b b R,  5~
+T#eb-F, Tersoff 5:F-x#eg
BoltzmannPeierls  ;x Ue}3#46.
KgK,TbOC. OC C \K. SiC rlu\K
1 D[Qe
.b Tersoff 5-F-k`On Lammps b5:
yT
oD#n/0 Ue4 10 10  Fyn. V[ Lammps #8OC NB i#gK,
;C C, BN  SiC \K.bFZ5;. Ue5; T b 3 \ Tersoff 5 - F, M G y" NB b 2 \
Tersoff 5 - F
A 7C 3 \ Tersoff 5 - F,   1
TV[2#/0l[,huu'b Tersoff y\5
'OC i#gbK,T. Terrsoff 5:Fb\!0 T2. TA7b5-FS_4 BN \K.b{k( , /
1 1 NB 3 [ Tersoff 4,E
[5]

[6]

ij

ij

1 [59]

[10]

1
2

ij

1
2

j6=i

ij

ij A

ij

rR
2 D

[11]

[12]

1
n n 2n
ij

ij

[13]

ij

ik

m
3

ijk

ij

ik

k6=i,j

ijk

ij

ij

[14]

ij

ij

ijk

[15]

[17]

[16]

Table 1 The parameters of three body Tersoff potential function of NB

BBB
BBN
BNB
BNN
NBB
NBN
NNB
NNN

2
nm1

B
eV

R
nm

D
nm

1
nm1

A
eV

0.526
0.526
0.526
0.526
17.8
17.8
17.8
17.8

1.587103
1.587103
1.587103
1.587103
5.9484
5.9484
5.9484
5.9484

0.5
0.5
0.5
0.5
0
0
0
0

3.99
3.99
3.99
3.99
0.62
0.62
0.62
0.62

1.6106
1.6106
1.6106
1.6106
0.0193
0.0193
0.0193
0.0193

2.18105
2.18105
1.51104
1.51104
1.51104
1.51104
0.2624
0.2624

43.13
43.13
89.07
89.07
89.07
89.07
142.9
142.9

0.2
0.2
0.2
0.2
0.2
0.2
0.2
0.2

0.01
0.01
0.01
0.01
0.01
0.01
0.01
0.01

2.348105
2.348105
1.634104
1.634104
1.634104
1.634104
0.28252
0.28252

40.05
40.05
82.71
82.71
82.71
82.71
133.0
133.0

Note: 1 and 2 lattice constant, A and Bcohesive energy, R and Dcutoff parameters, hcosine of the energetically
optimal angle, bulk modulus, ncorrspond to simple cubic phase, ddetermine the dependence on angle,
cdetermine the strength of angular effect

 
_ BN \K.bl6r 0.146 nm, _ BN \K.b-a
l6zA, HQTyA7b 3 \ Tersoff 5-F4
BN \K.6# b.
< " C, BN  SiC \K. b }(W i (p
tA/( bgj8, I 5=eS_U b{k(
. = e5 ; r, < q\K. bA /( q 0 K  = e
410 %, Io(w, G I (w 100 K, G Io= e
e b% F,  \ w q ( \ 1600 K, *I#kR5 ;
' _\ \K. b { k }(. * _\ C \K. b l 6 r
0.142 nm, BN \K. b l 6 r 0.146 nm, SiC \K. b
l6r 0.18 nm, _ TersoffBrenner 5 `O}3B
zA, HQ.T Tersoff 5:F4G 3 \K.6#
b. C, BN  SiC \K.b}(U i 1 T2.
qUe5; , V[U b6q6Xb, MG#,
rs& `n, ~i#bnn;+Td/ ~
O , W%6,r 0.5 fs.
ZA`O+T
oDV#n/0, q\K.
5 6q  e r N 
b, t 
N =0
r )

, N =N /2
r 
, t\r~4btO
(i
2). G? k% FY)
n b* Qb i#
n
1246

[18]

[19]

-
h 46 
b*bi#, tO1xLq (?|! )
 n
b*Qbi#bb2Q[ 
 nb*bi#bb
2), MGy83&4?K)
\
b=, {f
V[L4)
3&4?_=bw2, [
6Ff`_C 0bwq, {V 0bwq`
O_wqXq, p}Af`_b=V Fourier Zk?
J = T , `O _\ \K. b  Z A
.
2 D[FBl\M
}Ue5;r 3 %: < , q NVT & (Ue
5 ; < N i#F2 V \W T w q#b 
&) Ue 110 step, TLqk.fbwqN\
d; I, q NVE & (Ue5 ; < N i#
F2 V \W E fb2 #b &) b+n#
110 step, .f = e N\ oDV; *Iq NVE 
&n# 210 step, 5tO)i#.f_ & !
7?kbw2, f`f3&b=Pbw2, *
I 5=_wqXqb~_\K.bZA.
qUe5 ;  b2tOAy - FyR
Ue}3bq, {{?%46Su,g_
b b2tO I F {# 6G % tOb2 bQ  k Ue
}3 b  q. Ue}3  Qb2tO I Flm, _\
b}3 2pl, U5[mbb2tOqZ wq
b
&P, qo Fourier Zk? . Q2U
e6, Z.q 1200 K bw, 10 step tO?Ib2
3&bwqPA r&P, { 5 step ?Iq3&
Qb
&P. MGqybUe b2tOmA,
rr 10 step tO?I.
2.1 pd4;<TPAX7L9k
 6qx \K. Z AX b R , M
Gy`O4 20, 30, 40, 50, 60, 80  100 nm b
10 10 ;C C, BN  SiC \K.q 300 K , b 
ZA, `O}3i 3 T2.
Vi 3 k, 3 \K.bZARt6
qbte{te, {teb 5ojN. yT
X>LP F8. XfbX%V;
f6qQ X+:
[15,19]

[20]

[3]

[J-|'1Hh

1 C, BN
SiC
Fig.1 Scketchs of C (a), BN (b) and SiC (c) nanotubes

[20]

1
1
4

+
leff
l
LZ

(9)

0 , l rXf b X%V ;, l r}f b %

V;, L rU b6q.
q2#/0 )7bZA 2r
eff

^ 2 nCU"m./Td1Hh
Fig.2 Schematic of nonequilibrium molecular dynamics
(NEMD) simulation

1
cvl
3

(10)

c=

3
kB n
2

(11)

h 10 q

` : =sZI'5X
$`` !l-.S

450

BN

400

Thermal conductivity, W(/m K)

SiC

13]
4]

C from ref.[

350
300

250
200

gp

40

60
L, nm

80

100

^ 3 [J-Y^5pa*

p1 =

Fig.3 The relationship between nanotubes thermal conductivity and axial length

0 , l r$#o%V;, v r$#Lq, c rSu\W

b, n r$#F, k r Boltzmann 4F.
MG, &A0 (911) _
1
2  1
4 

kB nv l
LZ

(12)

V0 (12)  RU 6q L btQ, U b

ZA :otQ, {{tQbLAoj, _yU
eT_}3.
5~ BoltzmannPeierls $# F ? ; (BP
;) FS_#b+C. BP $#F?;
,
Z

[3]

dnp
vp
= c np
dx

(13)

0 , v r$#Lq, n r$#$:F, n r$#

F, n  n 2r
p

np = n + n(n + 1)g(x)

(14)

n (eh /kB T 1)1

(15)

qw q X q , BP  ; YM b ?,&

c np /(n(n + 1)) =

(n n )pp,p (g g g)+

dir(p)

1 X
(1 + n + n )pp ,p (g + g g)
2

(16)

rev(p)

t dir(p)  rev(p) R $# b 5 ;,  $:

p+p p  p p +p 15 ;. p, p  p r
5; &,Tb$#;  rOCC
15;,gb+2; g, g  g r p, p 
p x P b OC$# $bR F.
?t)7bZA 5$:F2r

p
p,p

p ,p
p

(n n )pp,p +

dir(p)

(18)

rev(p)

p1

dir
X

(n n ) +

pp p

(1+n +n )pp ,p +

0 , n , n r$# p  p bF2.
qgmu, >$#?I, I_\

h
T
vp p
2
kB T
L

0 , T r\K.1sbwq2, L r\K.6q.
fb=e,g2r

100

20

(17)

0 , h r Planck 4F, r$#mA, q r F,

r\K.{MMW. OCW k $# $bR F g

150
50

I

Z
1X
vp hp g p np (np + 1)dq
S
p

C from ref.[

1247

2vp
L

(19)

rev
1 X
a
(1+n +n ) +
2
L
pp p

(20)
.

t a r42; ,  xP p, p  p bmA W
0 ,

n n 1/ 1/ /( )

(21)

1+n +n 1+1/ +1/ 1+/( ) /( )

(22)

_\

(q 2 + a/L)1 dq L1/2

(23)

>?&$#&}I, Ir

(q 3/2 + a/L)1 dq L1/3

(24)

& , 5I~ BP ;, _\ZA_ L

7~+, { r[ 0.5 b. yUe_\b}
3eAr L !0, `b[ 0.250.45

g, _+C}3. y [4]  [13] `O_\, 20,
80  100 nm b (10 10)C \K.q 300 K w q  b 
ZAr 247, 405  456 W/mK(OOrG*
V0gg 0.34 nm ,xPb}3), _y}3zAb
x<, i 3 T2.
2.2 `;<TPAX7L9k
r4wqx\K.Z&bbR, yUe4 3
 10 10 ;C \K.q # ew q  (1001200 K)
bFZ5;, f`
_\ 3 \K.ZA_wq
b+i 4. Vi 4  , \K.bZA_wq7
, tRwqb({sg, 3 \K.bZAX
G0?. yT$#+CF8.

  -

1248

SiC

400

BN

350

C
C from ref.[

300

Thermal conductivity, W/(m K)

Thermal conductivity, W/(m K)

450

13]

250
200
150
100
50
0

200

400

600

T, K

800

1000

1200

^ 4 [J-Y^vpa*
q g w u, Uew q j[ Debye w q , "
b+C _\
D

[21]

e T

kB

(25)

qw u, Ue b w qQ [ Debye w q , h <<

T , M G $#F n D(
1

n=
e

kB T

kB T
h

(26)

V0 (26)  , Rwqb(, $#F n :tQ, {

te4$#l b A, j4$# b o%V ;. V0
(9)  , $# b o%V ; _ ) 7 b  Z A 7 ~ , M G

_\

1
T

240
220
200
180
160
140
120
100
80
60
40
20
0

SiC
BN
C

0.00

0.02

0.04

0.06

0.08

0.10

Axial strain

Fig.4 The relationship between nanotubes thermal conductivity and temperature

Einstein

h 46 

(27)

}A0 (2527) Ue}3i 4 T2. y [13]

!C, qwqr 300, 600  800 K ,, C \K.b
ZAr 247, 148  120 W/(mK)(OOrG
*V0gg,xPb}3), _y}3zA.
2.3 pdHYj/<TPAX7L9k
x \K.)e& q  \K. b i
#j $, i# b { n QM G = \ R,  { R \ $#
, K{\K.bZ&b. r44& P
x\K.Z&bbR, y,r 20 nm b 10 10 ;
C \K.r4x, qwqr 300 K ,, x\K
.1 s *? 0 *? 0 i#)e b & uB,
G)em?IuB<f=e?k%F, GuBo
>eoLArG 5000 steps )e 0.0025 nm buB. 
5Ue  f`
_\ 3 \K. Z A_&
P b +i 5. Vi 5 F  R& P
btQ, 3 \K.bZAX tQIjb 5,
U 3 xM;q#e, RPbte, C \K.bZ
A* /j, BN \K.I
, SiC \K.pI
.

^ 5 [J-Y^%Oa*
Fig.5 The relationship between nanotubes thermal conductivity and axial strain

q/z u, )e b P  x, RP b te, \

K.b l& , Z 7li#gb,T/t
e, i#= \  b Dt Q, M G i# b { n
j,  b $#j, $# b o%V ; te, "0
(10)  G z u \K. b  Z Ate; RP b b+t
e, b&lM&/5Q{v9, 3&4vl 
u"uMen,>qbM&!, yoj4i#q
= \b D, M G q G z u i#{ n e,  
$#te, $#o%V;j, "0 (10)  Gzu
\K.bZAj.
3 \K. l b l 6b j*r: CC l <BN
l <CSi l. R& P b te, l tb llG
&v, MG 3 \K.3&vl u"uMen,>
qbM&!bG*AIr: C \K., BN \K., SiC
\K.. TFVyb$#i+Fj v_\, R
P b te, C \K. b  Z A* j, BN \K. I

, SiC \K.bZA*ICj.
&A 3 \K.bUe}3 , e`n, 3 
\K.bZ&br: C \K. >BN \K. >SiC \K
.. y6MrbZ&bk[i#gbK,T
i#2eMK. ?|!, i#gK,Tlz, i#
b2lQ, bZ&bl2 . yUeb 3
\K.bM0lzj*r: CC l >BN l >SiC
l, lz b M0l x i# b Dl Q, yq Z $#
j, $#o%V;tQ, *Z ZAtQ.
3 FM
yPT
oDV#n/0Ue4 C, BN 
SiC 3 \K. b  FZ 5 ;. Ue}3  Q:
(1) \K. b  Z AR 6qb te { t
e, 1xQ 9 L +.
(2) \K. b  Z ARw qb te { j, U j
 5oE.
[22]

h 10 q

` : =sZI'5X
$`` !l-.S
1249
(3) \K. b  Z AR& P b te 9
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Maruyama
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.7 _N~*

P " )[~*/ 
dv B
^ !7 (6/^%:/