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WANLIN GUO2
2 Institute
The paper presents a detailed study on the thermal vibration of a single-walled carbon
nanotube by using different beam models of continuum mechanics, together with the law
of energy equipartition, and the molecular dynamics simulations. The basic nding of the
study is the relation, derived by using the Timoshenko beam model and the law of energy
equipartition, between the temperature and the root-of-mean-squared (RMS) amplitude
of thermal vibration at any cross section of the carbon nanotube. The molecular dynamics
simulations show that both the Euler beam model and the Timoshenko beam model
can roughly predict the thermal vibration of lower order modes for a relatively long
carbon nanotube. However, the Timoshenko beam model, compared with the Euler beam
model, offers a much better prediction of the RMS amplitude of the thermal vibration
near the xed end of the carbon nanotube. For the thermal vibration of a relatively
short carbon nanotube or higher order models of a relatively long carbon nanotube, the
difference between the Timoshenko beam and the Euler beam in dynamic prediction
becomes obvious, and the Timoshenko beam model works much better than the Euler
beam model.
Keywords: carbon nanotube; thermal vibration; Timoshenko beam; molecular dynamics
1. Introduction
Carbon nanotubes have been attracting continuous interest for over a decade
since their discovery (Iijima 1991). Carbon nanotubes exhibit superior mechanical
and electronic properties over any known materials and hold substantial promise
for new super-strong composite materials, among others (Qian et al. 2002).
Treacy et al. (1996) estimated Youngs modulus of isolated carbon nanotubes
by measuring, in the transmission electron microscope, the amplitude of their
intrinsic thermal vibrations. Krishnan et al. (1998) presented the relationship
between Youngs modulus, the size and the standard deviation of the vibration
amplitude at the tip of a carbon nanotube at a given temperature. Hsieh
et al. (2006) investigated the intrinsic thermal vibrations of a single-walled
carbon nanotube via molecular dynamics simulations. The recently developed
*Author for correspondence (walfe@nuaa.edu.cn).
Received 16 November 2009
Accepted 4 February 2010
2325
2326
L. F. Wang et al.
vw
4
vx
EI
v2 4
= 0,
vx 2
(2.1b)
where E is Youngs modulus, I is the moment of inertia for the cross section, r is
the mass density, A is the cross-section area of the beam, G is the shear modulus,
4 is the slope of the deection curve when the shearing force is neglected, b is the
form factor of shear depending on the shape of the cross section and b = 0.5 holds
for the circular tube of the thin wall (Timoshenko & Gere 1972). The boundary
Proc. R. Soc. A (2010)
2327
4(0, t) = 0,
w = we
jut
and 4 = 4e
jut ,
(2.3)
where w represents the deection amplitude of the beam, and 4 the slope
amplitude of the beam due to bending deformation alone. Let
x
x= .
(2.4)
L
Substituting equation (2.3) into equation (2.1), one obtains
v4
v2 w
+ b 2 s 2 w = 0
L
2
vx
vx
and
s2
(2.5a)
v2 4
1 vw
(1 b 2 r 2 s 2 )4 = 0,
+
vx2
L vx
(2.5b)
where
b2 =
rAL4 u2
,
EI
r2 =
I
AL2
and
s2 =
EI
.
bAGL2
(2.6)
In the case of [(r 2 s 2 )2 + 4/b 2 ]1/2 > (r 2 + s 2 ), the solutions of equations (2.5a)
and (2.5b) read (Huang 1961)
w = C1 cosh ba1 x + C2 sinh ba1 x + C3 cos ba2 x + C4 sin ba2 x
(2.7a)
4 = C1 sinh ba1 x + C2 cosh ba1 x + C3 sin ba2 x + C4 cos ba2 x,
(2.7b)
and
where
1/2
1
4 1/2
a1
2
2
2
2
= (r + s ) + (r s ) + 2
.
a2
b
2
(2.8)
In the case of [(r 2 s 2 )2 + 4/b 2 ]1/2 < (r 2 + s 2 ), then equations (2.7a) and (2.7b)
should be replaced by (Huang 1961)
w = C1 cos ba1 x + jC2 sin ba1 x + C3 cos ba2 x + C4 sin ba2 x
(2.9a)
4 = jC1 sin ba1 x + C2 cos ba1 x + C3 sin ba2 x + C4 cos ba2 x,
(2.9b)
and
where
a1
Proc. R. Soc. A (2010)
1/2
1
4 1/2
2
2
2
2
= (r + s ) (r s ) + 2
.
b
2
(2.10)
2328
L. F. Wang et al.
In equations (2.7a), (2.7b) and (2.9a), (2.9b), only one-half of the constants are
independent since they are related by equations (2.5a) and (2.5b) as follows:
C1 =
b a21 + s 2
C1 ,
L a1
(2.11a)
C2 =
b a21 + s 2
C2 ,
L a1
(2.11b)
C3 =
C4 =
and
b a22 s 2
C3
L a2
b a22 s 2
C4 .
L a2
(2.11c)
(2.11d)
For the case of [(r 2 s 2 )2 + 4/b 2 ]1/2 > (r 2 + s 2 ), the natural frequency of the
cantilever beam yields the following equation (Huang 1961):
b(r 2 + s 2 )
sinh ba1 sin ba2 = 0.
(1 b 2 r 2 s 2 )1/2
(2.12)
Solving equation (2.12) for b gives an innite
number of bn , n = 1, 2, . . ., which
determines the nth natural frequency un = EIbn2 /rAL4 of the Timoshenko
beam in this case. The nth normal mode (w n , 4 n ) for the cantilever beam is
(Huang 1961)
2 + [b 2 (r 2 s 2 )2 + 2] cosh ba1 cos ba2
w n = Dn fwn (x) = Dn [cosh bn an1 x ln zn dn sinh bn an1 x cos bn an2 x + d sin bn an2 x]
(2.13a)
and
4 n = Dn f4n (x) = Hn
qn
cosh bn an1 x +
sinh bn an1 x cos bn an2 x + qn sin bn an2 x ,
ln z n
(2.13b)
where
bn a2n1 + s 2 ln zn
Dn ,
L an1
qn
(1/ln ) sinh bn an1 sin bn an2
dn =
,
zn cosh bn an1 + cos bn an2
ln sinh bn an1 + sin bn an2
qn =
(1/zn ) cosh bn an1 + cos bn an2
1/2
1
4 1/2
an1
2
2
2
2
= (r + s ) + (r s ) + 2
.
an2
bn
2
Hn =
and
(2.14a)
(2.14b)
(2.14c)
(2.14d)
2329
For the case of [(r 2 s 2 )2 + 4/b 2 ]1/2 < (r 2 + s 2 ), the nth natural frequency un of
the Timoshenko beam can be determined from (Huang 1961)
2 + [b 2 (r 2 s 2 )2 + 2] cos ba1 cos ba2
b(r 2 + s 2 )
sin ba1 sin ba2 = 0. (2.15)
(b 2 r 2 s 2 1)1/2
cos bn an1 x
mn
sin bn an1 x cos bn an2 x + mn sin bn an2 x ,
ln zn
(2.16b)
where
Hn =
hn =
bn a2n1 + s 2 ln zn
Dn ,
L
an1
mn
and
(2.17a)
(2.17b)
(2.17c)
(2.17d)
(a2n1 + r 2 ) (a2n2 s 2 )
=
(a2n1 + s 2 ) (a2n2 r 2 )
(a2n1 + r 2 ) (a2n2 s 2 )
=
(a2n2 r 2 ) (a2n1 + s 2 )
(2.18a)
an1
= jln .
an2
(2.18b)
and
ln =
Now, the study turns to the stochastic vibration of the Timoshenko beam
from the viewpoint of energy analysis. The total energy En contained in the
Proc. R. Soc. A (2010)
2330
L. F. Wang et al.
nth vibration mode can be found by calculating the elastic energy at the instant
of maximal deection when the cantilever is momentarily stationary, i.e. ejun t = 1,
L
EI v4n 2
vwn 2
elastic
=
+ bAG 4n
dx
En
vx
vx
0 2
t=4/un
2
2
L
vfwn
EI vf4n
2
= Dn
+ bAG f4n
dx
.
(2.19)
vx
vx
0 2
t=4/un
L
0
=
L
0
Enelastic
(EI /2)(vf4n /vx)2 + bAG(f4n (vfwn /vx))2 dx
kT
(EI /2)(vf4n /vx)2 + bAG(f4n (vfwn /vx))2 dx
t=4/un
(2.20)
t=4/un
(2.21)
As the vibration modes are mutually independent, the vibration prole for the
combined modes is also a Gaussian distribution, with standard deviation given
by the sum of the variances. The RMS amplitude of the carbon nanotube at x is
w 2 (x).
w(x) =
n
(2.22)
n=0
j(>i)
2331
100
80
60
40
20
0
60
40
20
20
40
60
where rij is the distance from atom i to atom j; VR (rij ) and VA (rij ) are the
repulsive and attractive terms given by
Dij
exp 2Sij bij (rij r0 )
VR (rij ) fij (rij )
Sij 1
(3.2a)
and
Sij Dij
2
VA (rij ) fij (rij )
exp
bij (rij r0 ) .
Sij 1
Sij
(3.2b)
Here, Sij = 1.29, Dij = 6.325 eV, bij = 15 nm1 , r0 = 0.1315 nm, fij , Dij , Sij , bij
are scalars; fij (rij ) is a switch function used to conne the pair potential in a
neighbourhood with radius of r2 as follows:
1,
rij < r1 ,
1
p(rij r1 )
fij (rij )
1 + cos
, r1 rij r2 ,
2
r2 r 1
0,
rij > r2 ,
Proc. R. Soc. A (2010)
(3.2c)
2332
L. F. Wang et al.
d
G(qjik )fik (rik )
bij 1 +
and
k
=i,j
and G(qijk ) a0 1 +
bji 1 +
(3.2d)
d
G(qijk )fjk (rjk )
k
=i,j
c02
c02
,
d02 d02 + (1 + cos qijk )2
(3.2e)
(3.2f )
where qijk is the angle between bonds ij and ik, d = 0.80469, a0 = 0.011304,
c0 = 19 and d0 = 2.5. In addition, the CC bond length in the model
is 0.142 nm.
The van der Waals interaction either between two argon atoms or between a
carbon atom and an argon atom is described by the LennardJones pair potential
6
s 12
s
,
(3.3)
V (rij ) = 43
rij
rij
where 3CC = 3.19 103 eV, sCC = 3.345 (Razadeh 1974), 3ArAr = 1.032
102 eV, sArAr = 3.822 (Cleary & Mayne 2006), 3CAr = 3CC 3ArAr and
sCAr = (sCC + sArAr )/2.
The Verlet algorithm in the velocity form with time step 1 fs is used to simulate
the thermal vibration of carbon nanotubes
R(t + dt) = R(t) + dtV (t) + 12 dt 2 a(t)
(3.4)
and
V (t + dt) = V (t) + 12 dt[a(t) + a(t + d)],
where R represents the position of atoms, V the velocity of atoms, a the
acceleration of atoms and dt the time step. In the simulation, the periodic
boundary conditions are applied to argon atmospheres. The displacements of
nanotube of each section are observed every 1 ps, the total simulation time is
Ttat ps and the RMS amplitude of the cross section of carbon nanotube at x is
Ttot 2
i=1 wi (x)
,
(3.5)
w(x)
=
Ttot
where wi (x) is the amplitude of the cross section of carbon nanotube at x.
2333
(a)
0.4
0.3
(b) 0.06
0.04
0.2
0.02
0.1
(c) 0.020
(d ) 0.012
0.010
0.015
0.008
0.010
0.006
0.004
0.005
0.002
0
10
15
x coordinate (nm)
20
25
10
15
x coordinate (nm)
20
25
Figure 2. The RMS amplitude of thermal vibration of a (10, 10) armchair carbon nanotube of
24.6 nm long at 300 K. (a) The rst mode, (b) the second mode, (c) the third mode and (d) the
fourth mode. Solid line, T ; dashed line, E.
0.34 nm, for example, 1.07 TPa was reported by Yakobson et al. (1996), 0.8 TPa
by Cornwell & Wille (1997) and 0.440.50 TPa by Halicioglu (1998). Meanwhile,
Youngs modulus determined by Zhang et al. (2002) on the basis of the nanoscale
continuum mechanics was only 0.475 TPa when the rst set of parameters in the
TersoffBrenner potential was used. Wang et al. (2006) reported that Youngs
modulus was about 0.46 TPa, based on the higher order CauchyBorn rule. Hence,
it becomes necessary to compute Youngs modulus and Poissons ratio again
from the above molecular dynamics model for the single-walled carbon nanotubes
under the static loading.
For the same thickness of wall, Youngs modulus computed by using the
rst set of parameters in the TersoffBrenner potential was 0.46 TPa for the
armchair (5, 5) carbon nanotube and 0.47 TPa for the armchair (10, 10) carbon
nanotube for the axial tension. Furthermore, the simulated test of pure bending
gave the product of effective Youngs modulus E = 0.39 TPa and Poissons ratio
y = 0.22 for the armchair (5, 5) carbon nanotube and E = 0.45 TPa and y = 0.20
for the armchair (10, 10) carbon nanotube (Wang & Hu 2005). In the numerical
simulations of this section, Youngs moduli and Poissons ratios obtained from
the simulated test of pure bending for those two carbon nanotubes were used.
For the single-walled carbon nanotubes, the wall thickness is h = 0.34 nm and the
mass density of the carbon nanotubes is r = 2237 kg m3 .
Figure 2 shows the RMS amplitude of the thermal vibration of the rst four
modes of a (10, 10) armchair carbon nanotube of 24.6 nm long at 300 K. Here,
the symbol E represents the results predicted by using the Euler beam model
Proc. R. Soc. A (2010)
2334
0.4
(b) 0.008
0.3
0.006
0.2
0.004
0.1
0.002
(c) 0.004
(d ) 0.020
(a)
RMS amplitude (nm)
L. F. Wang et al.
0.003
0.015
0.002
0.010
0.001
0.005
3
2
x coordinate (nm)
2
3
x coordinate (nm)
Figure 3. The RMS amplitude of thermal vibration of a (10, 10) armchair carbon nanotube of
4.9 nm long at 300 K. (a) The rst mode, (b) the second mode, (c) the third mode and (d) the
fourth mode. Solid line, T ; dashed line, E.
2335
(a) 0.20
(b) 0.020
0.15
0.015
0.10
0.010
0.05
0.005
10
15
(c) 0.10
(d )
0.03
0.08
0.02
0.06
0.04
0.01
0.02
(e) 0.25
RMS amplitude (nm)
10
(f)
0.20
0.08
0.06
0.15
0.04
0.10
0.02
0.05
4
6
x coordinate (nm)
10
2
x coordinate (nm)
Figure 4. The RMS amplitude of thermal vibration carbon nanotubes at 300 K. (a) A (10, 10)
armchair carbon nanotube of 14.5 nm long; (b) zoom view of (a). (c) A (10, 10) armchair carbon
nanotube of 9.6 nm long; (d) zoom view of (c). (e) A (5, 5) armchair carbon nanotube of 9.6 nm
long; (f ) zoom view of (e). Solid line, T ; dashed line, E; dashed dotted grey lines, MD1, MD2.
of 9.6 nm long and gure 4b,d,f are the zoom views of gure 4a,c,e, respectively.
Here, the symbols E and T have the same meaning as before, and MD1 and MD2
are the molecular dynamics simulations in x and y directions, respectively. The
parameters of the Euler beam model and the Timoshenko beam model are the
same as those given previously. In the molecular dynamics simulation, different
densities of argon were used, but the difference among those results was not
obvious. It can be seen that both the Euler beam model and the Timoshenko beam
model can roughly predict the thermal vibration of carbon nanotubes in gure 4.
Proc. R. Soc. A (2010)
2336
L. F. Wang et al.
In the zoomed view of the xed end of gure 4b,d,f , however, the results show
that the Timoshenko beam model, compared with the Euler beam model, offers a
much better prediction of the RMS amplitude of thermal vibration simulated by
using molecular dynamics. For shorter carbon nanotubes, the difference between
the results of the Timoshenko beam model and the Euler beam model is obvious.
And the Timoshenko beam model can give a better prediction of the thermal
vibration than the Euler beam model for shorter carbon nanotubes.
5. Concluding remarks
The Timoshenko beam model, together with the law of energy equipartition,
enables one to establish the analytical relation between the temperature and the
RMS amplitude of thermal vibration at any cross section of the carbon nanotube.
The molecular dynamics simulations of both (5, 5) and (10, 10) armchair carbon
nanotubes show that the Timoshenko beam model, compared with the Euler
beam model, is able to offer a much better prediction for the thermal vibration
of those carbon nanotubes when the vibration modes are higher and the carbon
nanotubes are shorter, especially at the xed end of a carbon nanotube.
This work was supported in part by the National Natural Science Foundation of China under grant
nos. 10702026, 60910007.
(A 1)
where, as before, Dn is the amplitude that depends on the energy of the oscillator,
and u = 2p/f , with f being the frequency. In the interval between y and y + dy,
the oscillator spends a time dt, which is found by taking the derivative of
equation (A 1)
dy = Dn u cos(ut) dt,
(A 2)
or
dy
,
dt =
u Dn2 y 2
Dn y Dn .
(A 3)
0,
|y| > Dn .
Proc. R. Soc. A (2010)
2337
y 2 Dn2 .
(A 10)
8En
En
=2 ,
4
EILan
cn
(A 11)
2338
L. F. Wang et al.
(A 12)
The substitution
cn y 2 (1 + x 2 )
and dEn = cn y 2 x dx
2
ensures that the condition En cn y 2 /2 holds. Thus, one has
cn
cn y 2 x 2
cn y 2
dx.
p(y) =
x exp
exp
2kT
pkT
2kT
0
En =
The integral above can be easily worked out to give the Gaussian form
cn y 2
cn
exp
.
p(y) =
pkT
2kT
(A 13)
(A 14)
(A 15)
kT
.
cn
(A 16)
def
where j 1, a4n = rA
u2 , an L = 1.8751, 4.6941, 7.8548, 10.9955, 14.1372, . . . ,
EI n
and Dn is a constant decided from initial conditions.
Proc. R. Soc. A (2010)
2339
The total energy En corresponding to the nth mode can be found by calculating
the elastic energy at the instant of maximal deection when the cantilever is
momentarily stationary for ejun t = 1
2
L
vw
rA
EILD2n a4n
n
.
(B 4)
dx
=
Enelastic =
2 0
vt
8
t=0
8kT
.
EILa4n
(B 5)
(B 6)
=
n=0
So, the RMS amplitude of the stochastic vibration of the Euler beam at x can be
obtained.
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