Size-dependent and orientation-dependent Youngs modulus of silicon

nanowires
Lu Li-Binga, Yu Honga, Zhang Wei-Weia
a
Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing, Jiangsu,
CHINA, 210096

ABSTRACT

We use molecular dynamical software Material StudioTM to investigate Youngs moduli of Silicon nanowires along
[001], [110] and [111] directions. Youngs moduli for various directional and sized specimens are obtained via the
energy-strain curves. The study suggests that the Youngs modulus decreases as the thickness of the specimen decreases
especially for the [001] direction, which display the peculiarity of anisotropy and size dependence. In comparison with
the bulk silicon, the overall nanowires become soften for all the three directions. With respect to the results reported,
similar trend is observed but magnitude of Youngs modulus is not the same with each other. We analyze the dependence
of Youngs modulus on the size, surface structure and boundary conditions.
Keywords: Silicon nanowires, Youngs modulus, molecular dynamic simulations, size dependence

1. INTRODUCTION
Compared with macroscopic analogs, nanoscale materials and nanodevices have been found to possess of distinct and
unique physical properties because of small size and high surface area in the recent studies, which provoke substantially
interest in nanoelectromechanical systems (NEMSs) such as mass sensors, atomistic dust detectors [1], high-frequency
electromechanical oscillators [2]. Intensively, probing into the mechanical properties such as Youngs moduli is
significantly important for NEMSs device with good reliability.
Lots of methods to estimate the elasticity have been reported, including theory or experiment. A predictive theory of
mechanical properties is still deemed to be an open problem. So, many scientists still devote themselves to study this
aspect. Chunyu Li et al reveal that the Youngs moduli of carbon nanotubes increase monotonically as tube diameter
increases by applying a structural mechanics approach [3]. In contrast to theoretical studies, despite the fact that
measurement of Youngs modulus of nanorods and nanotubes using atomic force microscopy (AFM) has indicated size
dependence [4], experimental research exists extremely challenge due to many unsolved problems in the process of
fabrication and such small size. With the computer improving, in the absence of accurate theoretical or experimental data,
the results using molecular dynamics (MD) simulations have shown that nanowires, nanoplates or nanofilms soften or
stiffen with respect to the bulk materials [5,6].
In this paper, we concentrate on the Youngs modulus of Si nanowires with various thicknesses and different orientations.
We adopt molecular dynamical software Material StudioTM to investigate Youngs modulus of Si nanowires along [001],
[110] and [111] directions with ideal surfaces. The results are compared with that reported using the similar method.

2. MOLECULAR DYNAMICS SIMULATION

The cross-sectional shapes of molecular dynamical (MD) simulation cells are depicted in Fig.1. Meanwhile, the lateral
surfaces associated with [001] nanowires is pictured in Fig.2.
The orientations of Si nanowires are perpendicular to transverse section, i.e., along x-direction and lateral facets choose
low-index planes. Periodic boundary conditions are used in the directions of Si nanowires, and the lateral surfaces are the
free boundary conditions in vacuum. The cross-sectional area is defined as the product of the average width and
thickness after relaxation. MD simulation has been carried out at the average temperature of 298k with a time step of 1fs.

ICEM 2008: International Conference on Experimental Mechanics 2008, edited by Xiaoyuan He, Huimin Xie, Yilan Kang,
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The length of square cross-section nanowire is always maintained at 10.86nm with the width and thickness ranging from
1.06 to 3.23nm. The nanowires are strained in the directions of Si nanowires from -1% to 1% at increments of 0.1%.
For each strain x , the systems are relaxed to a stable configuration by applying the quenching approach.

[112]
[001]
[100]
[110] [110]
[010] [110]
[001] [111]

Fig.1. Cross section of Silicon nanowires along [001], [110] and [111] directions.

X
Z
[100]

[001]
[010]

Fig.2. Schematic illustrating the lateral surface of [001] nanowire.

3. APPROACH, RESULTS AND DISCUSSION

Normally, the approaches to estimate Youngs modulus using molecular dynamics (MD) are as followed: (i) stress-strain
method using uniaxial tension [7] via a generalized Hooke's law; (ii) structure resonant responses inducing flexural or
longitudinal vibration [8]; (iii) strain-energy approach [5,6]. These different estimation approaches yield results which are in
close agreement. In this letter, the third method is used because of facility of software. This method is explained below in
detail.
Assuming that an external uniaxial tensile force is imposed on the system in the x-axial direction (i.e., the length), and
the effect of shear strain and stress are neglected. The total strain energy can be calculated from

1 1 1
E ( x ) =
2 x x dxdydz = Y x2 dxdydz = Y x2V
2 2
(1)

where E ( x ) , x , x , Y and V denote the total strain energy ,stress, strain, Youngs modulus and the relaxed volume
of nanowire. As Fig.3 shown, the relaxed total energy of with the thickness of 1.55nm is calculated. This total energy is a
function of strain. The energy-strain curves of other nanowires are similar as that of [110] nanowire in Fig.3. The results
of point representation are obtained by using the method above and fit to a polynomial.

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 Fig.3. Strain energy as a function of strain for [110] Si nanowire with the thickness of 1.55nm.

Youngs modulus is the second-order strain derivative of strain energy and calculated by (2)

1 d 2 E ( x )
Y= (2)
V d x2
where E ( x ) is the relaxed total energy. Fig.4 demonstrates that the Youngs modulus of Si [001], [110] and [111]
directions as a function of thickness. For comparison, the values of Ref [8] are also plotted with dotted line.
For all the three nanowire orientations, the Youngs modulus decreases as the thickness of the specimen decreases
especially for the [001] direction, which displays the peculiarity of anisotropy and size dependence. The trend is in good
agreement with Ref [8]. Simultaneously, the overall nanowires become softer than the bulk Si. Nevertheless, after a
critical size, Youngs modulus of nanowires will approach that of the bulk, and hardly change. In the low strain studied,
strain-stress curve [7] shows a linear increase with the strain in the elastic region, the nonlinear effect of nanowire cores [5]

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 Fig.4. Youngs modulus with respect to thickness for [001], [110], and [111] nanowires. For comparison,
the results of Ref [8] are also plotted with dotted line.

is ignored. In our calculations, we note that the volumes of Si nanowires contract after relaxtion, so the system should
become stiffen [9]. However, from the fig.4, we can see that Youngs modulus decreases with the thickness decreasing,
which illuminates other effects play a dominating role in the softening. As the size of nanowires decreases, the
surface-to-volume ratio increases sharply. Due to the presence of free surface, surface atoms have a different context than
atoms in the material bulk, the elastic properties of surface differ from those of the bulk. In the ideal surface, atoms only
have two nearest neighbors. In other words, there is a lack of bond between twice atoms, which is the primarily for the
softening effects [10]. So softening or stiffening depends on the competition between volume contraction and the bond loss,
which also result in the acute decrease for [001] nanowires and gentle decrease for [111] nanowires because of
close-packed plane of atoms.
However, compared with Ref. [8], in the same size, our results are larger due to boundary conditions. In our simulations,
the periodic boundary condition is employed, so that nanowires are regarded as infinite, while the calculation of Youngs
modulus in Ref. [8] subject to the free boundary conditions or clamped-free boundary conditions, which lead to volume
constraction largely.

4. CONCLUSIONS
MD simulation has been performed to research the Youngs moduli of Silicon nanowires along [001], [110] and [111]
directions by applying molecular dynamical software Material Studio TM. The study shows that Youngs moduli display
size dependence and orientation dependence. In other words, in contrast to the bulk, Youngs modulus decreases
monotonically with the thickness decreasing. In particular, the decrease of Youngs modulus is dramatic for the [001]
nanowires. Comparing the results calculated with the values reported, we conclude that surface-to-volume ratio, the bond
loss, surface structure and boundary conditions have a significant effect on nanowires.
Furthermore, we can deep into the application of Si nanowires as sensors and mixers with better reliability and
sensitivity after having the Youngs modulus of various grown directions and sizes.

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 ACKNOWLEDGEMENTS

Project is supported by the National Basic Research Program of China (Grant No. 2006CB300404), and the National
High-Tech Research and Development Program of China (Grant No.2007AA04Z301).

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