Coupling between flexural modes in free vibration of single-walled carbon nanotubes

Rumeng Liu and Lifeng Wang

Citation: AIP Advances 5, 127110 (2015); doi: 10.1063/1.4937743
View online: http://dx.doi.org/10.1063/1.4937743
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AIP ADVANCES 5, 127110 (2015)

Coupling between flexural modes in free vibration

of single-walled carbon nanotubes
Rumeng Liu and Lifeng Wanga
State Key Laboratory of Mechanics and Control of Mechanical Structures, Nanjing University
of Aeronautics and Astronautics, 210016 Nanjing, PR China

(Received 27 October 2015; accepted 30 November 2015; published online 8 December 2015)
The nonlinear thermal vibration behavior of a single-walled carbon nanotube
(SWCNT) is investigated by molecular dynamics simulation and a nonlinear,
nonplanar beam model. Whirling motion with energy transfer between flexural motions is found in the free vibration of the SWCNT excited by the thermal motion of
atoms where the geometric nonlinearity is significant. A nonlinear, nonplanar beam
model considering the coupling in two vertical vibrational directions is presented to
explain the whirling motion of the SWCNT. Energy in different vibrational modes
is not equal even over a time scale of tens of nanoseconds, which is much larger
than the period of fundamental natural vibration of the SWCNT at equilibrium state.
The energy of different modes becomes equal when the time scale increases to the
microsecond range. C 2015 Author(s). All article content, except where otherwise
noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
[http://dx.doi.org/10.1063/1.4937743]

INTRODUCTION

Energy flow is the essential characteristic that distinguishes nonequilibrium from equilibrium
states.1 Therefore, the dynamic behavior that can lead to energy transfer plays a major role in a system
out of equilibrium. Thermodynamic behavior in nanoscale structures is fundamental to understanding
the resonance properties of the next generation of nanoelectronic, photovoltaic, and thermoelectric
devices.211 As an ideal structure for nano-electromechanical systems, carbon nanotubes (CNTs) provide a unique platform to test mechanics models at the nanoscale. The thermal vibration of CNTs,
which is crucial to their application as a mechanical resonator, has stimulated a substantial body of
research.25,9,12 Transmission electron microscopy has been used to measure the thermal vibration
of CNTs to obtain their Youngs modulus.1214 The amplitude of CNTs at thermal equilibrium was
predicted by beam models together with the law of energy equipartition and molecular dynamics
(MD).1518 It is well known that nonlinearity may play an important role in the thermal and electrical
transport of nanotubes, nanoribbons and nanowires.1923 For nonlinear vibration of CNTs actuated
by a direct current (DC) or alternating current (AC) load, it has been found that the type vibration
may suddenly transition from a planar motion to a whirling, jump rope like motion.24,25 The effect
of initial curvature of CNTs has also been investigated using a two dimensional nonlinear curved
beam model, and it shows the transfer of energy among the vibration modes involved in the veering
phenomenon.26,27 High temperatures lead to large-amplitude thermal vibration, along with geometric nonlinearity, which will have a significant effect on the thermal vibration behaviors of CNTs.
Very recently, the thermally induced free nonlinear vibration of single-walled CNTs (SWCNTs) was
investigated, the whirling motion of SWCNT tip which leads to multiple peaks of experimentally
observed frequency spectra was found.28 To the best knowledge of the authors, however, few studies
have investigated the influence of geometric nonlinearities on the energy transfer between thermal
vibration modes of CNTs.
a Corresponding author: Tel/Fax: +86 25 8489 2003-8011. E-mail address: walfe@nuaa.edu.cn

2158-3226/2015/5(12)/127110/9

5, 127110-1

Author(s) 2015

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127110-2

R. Liu and L. Wang

AIP Advances 5, 127110 (2015)

In this study, the dynamic behaviors of cantilevered SWCNTs excited by the thermal motion of
atoms are investigated using an MD method under both the NVE and the NVT ensembles cases. Energy
transfer between flexural motions of SWCNTs due to coupling between flexural modes caused by the
geometric nonlinearity of SWCNTs is found. A nonlinear, nonplanar beam model is built to describe
the nonlinear dynamic behaviors of SWCNTs. We find that an equilibrium state includes several short
period nonequilibrium states, while the energy in different vibrational modes is not equal even over
a time scale of tens of nanoseconds, which is much larger than the fundamental natural vibration
period.
METHODS

To simulate the free vibration of a cantilevered nanotube using an MD method, a 12.6 nm long (5,
5) SWCNT with one end fixed and the other end capped with half a C60 molecule free is considered.
The primary axis of the SWCNT is placed along the x direction. The MD simulations are performed
based on Brenners second generation reactive empirical bond order (REBO) potential,29 which has
been widely used to study the mechanical behavior of carbon materials. First, the SWCNT is fully
relaxed at T=600 K under a Nos-Hoover thermostat, which can give a real canonical ensemble with
correct fluctuations3033 for 200 ns. Then, the interaction with the thermostat is switched off after the
system enters a thermal equilibrium state. Next, the free vibration of the SWCNT is simulated under
the NVE ensemble for 1 s with a time step of 0.5 fs. The average positions u y in the y direction
and uz in the z direction of 20 atoms at the free end of the SWCNT are chosen as the transverse
displacements of the tip, which are recorded every 1 ps during the simulation.
RESULTS AND DISCUSSION

Geometric nonlinearities can become dominant in any mechanical structure when large deformations induce a nonlinear relation between strain and curvature.34 A snapshot of the SWCNT during
MD simulation is displayed in the inset of Fig. 1(a). It can be seen obviously that the tip amplitude is not small enough for the influence of geometric nonlinearities on the dynamic behavior to be
ignored. Figure 1(a) displays the displacement of the SWCNTs free vibration. The amplitudes in
the y direction and the z direction do not remain constant, but as one falls, another rises, shown in
Fig. 1(b), which means that energy in the fundamental mode is transferred between motions in these
two directions. The tip trajectories in y-z plane from 520ns to 544ns are drawn every 1.5ns, shown
in Fig. 1(c). Whirling motion phenomenon is found in these figures.
During free vibration of the SWCNT, the longitudinal root mean squared (RMS) amplitude is
less than 6% of the transverse RMS amplitude, and thus it is reasonable to assume the SWCNT
to be an inextensible beam. A nonlinear, nonplanar beam model considering the coupling of transverse vibrations is constructed to understand the nonlinear dynamics of the cantilevered SWCNT.
The nonlinear differential equations in non-dimensional form describing the flexural motions of a
nonlinear, nonplanar beam were derived by Crespo da Silva and Glynn3537:


s

s

1 y w
v w ds w
v w ds

1
0

(
)
v + c v + y v =

s
s

, (1a)
v w dsds
1 y / w

0
1
s
s (

)

1

2
2
y v (v v + w w )
v
v
+
w
ds
ds
2
2
1 t
0
s

s

v
v
w
ds

v
v
w
ds
y

1
0

(
)
w + c w + w =

s
s

,
(1b)
v w dsds
1 y / v

0
1

s (
)

1 s
2
2
w
v
+
w
ds ds
w (v v + w w )
2
2
1 t
0

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127110-3

R. Liu and L. Wang

AIP Advances 5, 127110 (2015)

FIG. 1. Displacement of free vibration of a 12.6 nm long SWCNT calculated by MD. (a) Displacement over 1000 ns.
Inset: A snapshot of the SWCNT during MD simulation. The light blue line shows the equilibrium position of the SWCNT.
(b) Displacement from 520 ns to 650 ns. (c) Tip trajectories in y-z plane from 520ns to 544ns.

where the symbol is the derivative with respect to time t, the symbol is the derivative with respect
to x, v (s,t), w (s,t) are the transverse elastic displacements of the beam, c is a damping factor and it
is set as zero in this calculation, y = D /D , and = D /D , where D is torsional stiffness and
D and D are the flexural stiffnesses in the y and z directions, respectively.

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127110-4

R. Liu and L. Wang

AIP Advances 5, 127110 (2015)

For a beam with a circular cross section, y = 1, Eq. (1) can be reduced to

s (
)
1 s


2
2
v + v = v (v v + w w )
v
v + w ds ds ,
2
2
1 t
0

s (
)
1 s

2
2
w
v
+
w
w + w = w (v v + w w )
ds ds .
2
2
1 t
0

(2a)
(2b)

The boundary conditions for a cantilevered beam are given as

v (0,t) = w (0,t) = v (0,t) = w (0,t) = 0,

(3a)

v (1,t) = w (1,t) = v (1,t) = w (1,t) = 0.

(3b)

To analyze the coupled harmonic displacements of the v and w motions, the Galerkin method is
employed, let
v (s,t) = y (t) G (s) ,

(4a)

w (s,t) = z (t) G (s) ,

(4b)

G (s) = cosh (rs) cos (rs) [(cosh r + cos r) / (sinh r + sin r)] [sinh (rs) sin (rs)] ,

(5)

where

in which r can be determined by

cosh r cos r + 1 = 0,

(6)

where y(t) and z (t) are the functions of time, and G (s) is the first normal bending mode. The eigen1
function G (s) is normalized to satisfy 0 G (s)2ds = 1. After discretization of the nonlinear equation
of motion using the single-mode approximation, the ordinary differential equations are given as


y + 12 y + 2 y y y + y 2 + z z + z2 + 3 y 3 + 3 y z 2 = 0,
(7a)


2
2
2
3
2
z + 2 z + 2 z z z + z + y y + y + 3 z + 3 z y = 0,
(7b)
1  ss
1 


where 2 = 0 G G 1 0 G 2dsds ds, 3 = 0 G G (G G ) ds, 1 = 2 are the fundamental frequency of the SWCNT, namely 17.34 GHz, can be obtained by taking the fast Fourier transformation
(FFT) of the displacement simulated by MD method. Eq. (7) can be numerically integrated with the
use of the fourth-order Runge-Kutta method. It should be noted that Eq. (7) is used to simulate free
vibration of SWCNTs and there are no thermal excitation and damping effect taken into consideration.
Due to the effects of geometric nonlinearity and microstructure, the vibration of SWCNTs is
highly nonlinear. The vibration type of SWCNTs may exchange between planar motion and nonplanar
motion,28 besides, energy may transfer from one vibrational mode to another. Thus, the vibration
behavior of SWCNTs is very complicated, as shown in Fig. 1(a). However, in the time interval from
520 ns to 650 ns, an approximate stable whirling motion can be seen in Figs. 1(b) and 1(c). Figs. 2(a)
and 2(b) displays the displacements versus time and tip trajectories in y-z plane calculated using the
nonlinear, nonplanar beam model, in which the initial displacements and velocities are obtained by
the MD simulation results. The nonlinear, nonplanar beam model provides similar results to the MD
simulation, which shows that this nonlinear model can explain the whirling motion of SWCNTs.
In the following discussion, thermal vibrations of SWCNTs in the NVT ensemble are investigated
based on the Nos-Hoover thermostat. Figure 3(a) shows the displacements of the thermal vibration of a 12.6 nm long (5, 5) SWCNT at a temperature T=800 K over 1 s. As in the free vibration
of SWCNTs, there is obvious energy transfer between transverse vibration directions. Figures 3(b)
and 3(c) correspond to the displacements of the SWCNT at T=600 K and T=300 K, respectively. The
length of energy transfer period is shown to decrease with increasing the temperature. A reasonable
explanation is that more significant geometric nonlinearities, caused by larger vibration amplitudes at
higher temperature, lead to quicker energy transfer between these two transverse vibration directions.
Figures 4(a) and 4(b) show the displacements of the thermal vibration of the SWCNT at T=600 K
with different lengths over 1 s. Comparing these two figures to Fig. 3(b), the length of the energy

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127110-5

R. Liu and L. Wang

AIP Advances 5, 127110 (2015)

FIG. 2. Displacement of free vibration of a 12.6 nm long beam calculated by nonlinear, nonplanar beam model. (a) Displacement from 520 ns to 650 ns. (b) Tip trajectories in y-z plane from 520ns to 544ns.

transfer period increases as the SWCNT becomes longer. The chirality effect is also investigated by
simulating the thermal vibration of a 12.5 nm long enclosed (10, 0) zigzag SWCNTs at T=600 K.
Similar with the armchair SWCNTs, the energy transfer between transverse vibration directions is
exists as shown in Fig. 5.
The length of the energy transfer period is approximately 30 ns (see Fig. 3(b)), while the fundamental natural vibration period of the SWCNT is 57.7 ps which can be calculated by taking FFT
transform to the tip displacement of SWCNT. The average energy in these two transverse vibration
directions is not approximately equal even over a time scale much larger than the fundamental period
length. However, the internal energy transfer implies the existence of nonequilibriums over a time
period much longer than the typical time periods of nanoscopic evolution.
Figure 6 shows that the RMS amplitudes in the y and z directions are close with each other if
the simulation time is long enough. The RMS amplitudes obtained from a Timoshenko beam model,
together with the law of energy equipartition, which has been used to predict the RMS amplitude of
SWCNTs,1518 are also shown in Fig. 6. The law of energy equipartition for canonical ensembles is
one of the fundamental principles used in statistical mechanics theory for molecular systems.38 In
thermal equilibrium at a temperature T, based on the law of energy equipartition, there is an average
energy E = k BT for each vibrational mode, in which k B is Boltzmanns constant. Figure 6 shows
that the RMS amplitudes obtained from MD are very close to the values predicted by the Timoshenko

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127110-6

R. Liu and L. Wang

AIP Advances 5, 127110 (2015)

FIG. 3. Displacement of a 12.6 nm long armchair (5, 5) SWCNT over 1000 ns calculated by MD at temperatures of (a) 800 K
(b) 600 K (c) 300 K.

beam model with the law of energy equipartition, and thus the energy in different vibrational modes
is still equal to k BT if the statistical processes are long enough. The system reaches an equilibrium
state that contains several short period nonequilibriums. These results address an interesting problem
regarding how long the time scale t E should be to ensure that the energy in every vibrational mode of a
thermal equilibrium system is approximately equal. In most cases, the suitable timescale t E is actually

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127110-7

R. Liu and L. Wang

AIP Advances 5, 127110 (2015)

FIG. 4. Displacement of cantilever tips with lengths (a) L=6.39 nm, (b) L=21.7 nm calculated by MD at temperature of
600 K. Inset: zoom view of (a) from 715 ns to 745 ns.

an empirical value. For nanoscale systems, thermal equilibrium is assumed to be achieved, and the
energy in each mode is equal over nanoseconds. However, our results show that geometric nonlinearities have significant influences on the value of the suitable time scale t E up to the microsecond
range.

FIG. 5. Displacement of a 12.5 nm long zigzag (10, 0) SWCNT over 1000 ns calculated by MD at temperatures of 600 K.

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127110-8

R. Liu and L. Wang

AIP Advances 5, 127110 (2015)

FIG. 6. RMS amplitude of (a) a 12.6 nm long SWCNT at different temperatures and (b) SWCNTs with different lengths
at a temperature of 600 K predicted by Timoshenko beam model theory with the law of energy equipartition and by MD
simulations.

CONCLUSIONS

In summary, we have investigated the displacements of nonlinear thermal vibration of SWCNTs

over a large timescale, up to a microsecond. The vibration amplitude of SWCNTs increases with
increasing temperature. Large amplitude vibration of SWCNTs leads to geometric nonlinearity when
the temperature is high. Whirling motion with energy transfer between flexural motions of SWCNTs
is found. A nonlinear, nonplanar beam model is built to explain the whirling motion of the SWCNT.
The energy transfer in the system leads to short-term nonequilibrium in the range of tens of nanoseconds. It is implied that whether the energy in each mode is equal over a limited timescale depends
heavily on the nonlinearities of the system. The thermal vibrational energies of different modes of
tens of nanometers long SWNCTs become equal at microsecond time scope. Very recently, a beating
response due to interference of two oscillatory modes with close frequencies has been found in a
nanomechanical resonator.23 It is important to make experimental measurements of the response of
CNTs at high temperature. This should be possible having significant influence for a CNT as an AFM
cantilever and a mass sensor.

ACKNOWLEDGMENTS

This work was supported in part by the National Natural Science Foundation of China under
Grants 11522217, the Program for New Century Excellent Talents in University under Grants NCET11-0832, the 333 Talents Program in Jiangsu Province, the Funding for Outstanding Doctoral Dissertation in NUAA under Grant BCXJ13-03, the Funding of the Jiangsu Innovation Program for
Graduate Education under Grant CXZZ13-0144 and in part by the Fundamental Research Funds for
the Central Universities of China.
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