Elasticity of Si Calculated with a Lattice
Dynamics Model
Weiwei Zhang, Qing-An Huang*, Hong Yu
Key Laboratory of MEMS of Ministry of Education
Southeast University
Nanjing 210096, China
*e-mail: hqa@seu.edu.cn
AbstractThe traditional elastic theories based on the
continuum assumptions may not be directly applicable for
microsystems and nanosystems without any modification. In this
paper, an augmented continuum theory, based on lattice
dynamics theories, is developed to examine the elasticity of
three-dimensional Si materials. The second-order elastic
constants of Si can be expressed as the function of the force
constants. A modified Keating model, as the interactional
potential, includes four interactions, and needs four
corresponding force constants. The phonon dispersion relations
have been calculated by using the density functional
perturbation theory, from which the force constants can be
extracted and optimized. The calculated phonon spectra agrees
well with experimental results, with the relative error ranging
from 1.4% to 6.1%. Combining the modified Keating model
with the phonon dispersion relations, the analytic expressions
for certain high-symmetry k points phonon frequencies and the
elastic constants of Si can be obtained. Then the Youngs
modulus in <100>, <110> and <111> crystallographic directions
have been calculated, and the average deviation is less than
3.8%. The approach is expected to be used in the nano silicon
beam.
I. INTRODUCTION
The effective design and use of microelectromechanical
system (MEMS) and nanoelectromechanical system (NEMS)
require the development of predictive capabilities for their
properties. Elasticity in semiconductors, especially in Si, is a
topic of some technological as well as scientific interests since
it plays an important role in determining the mechanical
properties in structures and devices of MEMS and NEMS [1].
When the characteristic length of NEMS scales down to
several tens of nanometers, nanoscale effects, such as material
defects and surface effects, become significant. The traditional
elastic theories based on the continuum assumptions that has
been developed for the macrosystems may not be applied
without modification at nanosystems because of the small
scales encountered in NEMS. Therefore, the problems arise as
to what the elastic properties of these structures in NEMS are
and how to model them. There is a major challenge in the
physical modeling and computational analysis of NEMS.
Project is supported by the National Basic Research Program of China
(Grant No. 2006CB300404)
978-1-4244-8168-2/10/$26.00 2010 IEEE
Although the characteristic length of NEMS is often a few
nanometers, the entire system could still be of the order of
micrometers. Therefore, typical NEMS can still contain
millions of atoms. In this case, the design and optimization of
practical NEMS are computationally impractical only by using
the atomistic simulation methods, which can be employed for
an accurate analysis of systems comprising several hundreds
of atoms, or only by using the continuum techniques [2].
To achieve the goal of accurately capturing the atomistic
physics and yet retaining the efficiency of continuum models,
several multiscale methods have been proposed in the
literatures. These theoretical approaches may be broadly
classified into three types: direct coupling [3], top-down [4],
and bottom-up [5] methods. Of these multiscale modeling
techniques, the top-down approach, such as the
semicontinuum methods and the quasicontinuum methods, are
attractive due to their simplicity, generality and physical
insight.
In this paper, an augmented continuum technique based on
the lattice dynamics theory is developed for the elasticity of
three-dimensional Si materials. The elasticity of cantilevers in
the micron level can be analyzed in the atom level. The
second-order elastic constants of Si can be expressed as the
function of the force constants. The phonon dispersion
relations have been calculated by using the density functional
perturbation (DFP) theory, from which the force constants can
be extracted. Combining the modified Keating model with the
phonon dispersion relations, the analytic expressions for
certain high-symmetry k points phonon frequencies and the
elastic constants of Si can be obtained. Then the Youngs
modulus in <100>, <110> and <111> crystallographic
directions have been calculated. This approach is expected to
be used in the nano silicon beam.
II. THEORY
A. General formalism
The key idea in the augmented continuum theory is to
adopt the framework of continuum mechanics, but to extract
the material properties from the atomistic description of the
1350 IEEE SENSORS 2010 Conference
underlying local environment. In this approach, the structures
in the MEMS or NEMS are described in two levels: the
continuum level and the atomistic level. In the continuum
level, the structures are represented by a set of discrete nodes
and the deformation of the structure is determined by the laws
of continuum mechanics. In the atomistic level, the crystalline
silicon structure consists of atoms which are connected by
covalent bonds and each atom is tetrahedrally bonded to four
neighboring silicon atoms and the movements of the atoms are
determined by the laws of lattice dynamics.

B. Elastic constants
When a body changes in shape or in size it is said to be Figure 1. Schematic representation of nearest-neighbor forces: (a) two-
strained, and the deformation of the body is called strain. body force, (b) three-body forces, (c) four-body force.
Hookes law states that stress is directly proportional to strain
for small strains. That is Keating model has been widely used to study elastic and
static properties of covalent semiconductors. Calculation of
the phonon dispersion with this model gives a good
6 description of LO, TO, and LA modes in covalent
T = c e , i , j = 1, 2, ...6.
i ij j
(1) semiconductors, but it does not reproduce the flatness of the
j =1
TA mode dispersion. Consequently, further interactions with
neighboring atoms are needed. In this paper, a modified
Where Ti and ej are stresses and strains respectively. The Keating model proposed by I. P. Herman [8] has been used as
coefficients are called the elastic constants or moduli of the interactional potential.
elasticity. In general cij should have 36 components and only
21 components are independent. When we take into account The potential energy used by Keating takes into account
the symmetry of the crystal, the number of independent elastic only the bond-stretching and bond-bending interactions.
constants is further greatly reduced. If the crystals have cubic While, the modified potential energy, including four types of
symmetry, such as the silicon, the number of independent interactions, can be expressed as
elastic constants reduces to 3, and the matrix of elastic
constants for silicon has the following form:
1 4
l l 1 l l
U= r r +
i i
2 l i =1 2 l ji ij ij
C11 C12 C12 0 0 0 (4)
1 l l' 1 l l'
C12 C11 C12 0 0 0 + + r r .
C C12 C11 0 0 0 2 ll ' jin ij jn 2 ll ' ji i j
C ij = 12 (2)
0 0 0 C 44 0 0
0 0 0 0 C 44 0 The above four summation terms in (4) describe the two
original Keating interactions, and also the nearest-coplanar
0 0 0 0 0 C 44

angle and nearest-bond interaction. Such four interactions can
Once cij are obtained, the elastic moduli of any crystal be plotted as Fig. 1 and , , , as well as are the
orientation will be extracted by using the coordinate system corresponding force constants.
transformation and Hookes generalized law [6]. As shown in Fig. 1, describes a two-body forces, and ,
as well as represent three-forces. whereas depicts a
C. Lattice dynamics specific four-force [9].
The lattice dynamics theories of diamond-type crystals
start with a classic paper by M. Born and K. Huang. They D. Phonon dispersion relations
proposed a model with nearest-neighbor central and The first-principles theories have been extensively applied
noncentral force constants A and B, the elastic constant are for the calculation of lattice dynamics properties in bulk Si
then given by material and Si nanostructure. The phonon spectra of three-
dimensional Si materials have been studied using the Castep
C11 + 2C12 = 2a0 ( A 2 B ), C11 C12 = 2a0 B,
package based on the first-principles theories. The calculations
(3) are performed employing DFP theory, norm conserving
1
C 44 = 2a0 B ( A + B ) ( A + B ). pseudopotential, and GGA for exchange correlation potential.
4
The integration over the Brillouin zone is performed on a
regular 888 Monkhorst-Pack mesh, which gives a rather
This model agree well with experiments in the condition of
good description for the interactions between the atoms
long wavelengths, but deviate from the experiments at short
connected by the zigzag chain along the <110> directions
wavelengths [7].
[10].

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Figure 2. Two atom configurations of Si lattice in a Si cantilever.
III. RESULTS AND DISCUSSION
The prototype under study is a three-dimensional Si
material, such as cantilevers, which are the basic structures for
MEMS and NEMS. The atoms structure of Si crystalline can
be depicted in Fig. 2. As shown in Fig. 2, there are two
interpenetrating fcc Bravais lattices in the Si crystalline lattice,
so it has two types of atoms, denoted as green spheres and
yellow spheres. The component atoms are connected by
covalent bonds and each atom is tetrahedrally bonded to four
neighboring silicon atoms [11]. The movements of the atoms
are determined by the laws of lattice dynamics. The vibrations
of the atoms in a crystal not only determine its thermal
properties but also govern phenomena of the elasticity.
The modified Keating model are used as the interactional
potential, which includes four force constants, , , , as well
as . and are the leading terms in a systematic expansion
of the strain energy. Furthermore, it has been found that the
length-length correlation is important for an accurate overall
improvement of the fit to the Si phonon dispersion curves and
the four-body force is needed to describe the zone-boundary
softening of the transverse acoustical branch.
In the framework of elastic mechanics, the second-order
macroscopic strain energy density for cubic crystals can be
expressed by the function of the second-order elastic
constants:
U 0 / V = (C11 / 2) ( ex2x + eyy
2
+ ezz2 ) + C12 ( exx eyy + exx ezz + eyy ezz )
(5)
+ (C44 / 2) ( e + e + e
2
xy
2
xz
2
yz ).
Comparing the static potential energy in equation (4) with the
macroscopic energy density in equation (5) gives
C11 = (1/ a0 ) ( + 3 + 3 + 3 ) , C12 = (1/ a0 ) ( + 3 ) ,
(6)
C44 = (1/ a0 ) (1 ) + (1 + ) + (1 + ) .
2 2 2
Where is the internal strain parameter. The static strain
energy U0 is minimized by setting dU0/d=0, which gives the
value of .
Figure 3. Phonon dispersion curves along the different direction in Si. The
red colour crosses depicting the experimental results from [12].
In order to optimize the four force constants, the phonon
dispersion relations of three-dimensional Si materials have
been calculated using DFP theory. The obtained phonon
spectra of Si are shown in Fig. 3, from which the force
constants can be extracted. Some experimental data [12] are
also plotted, represented by cross. The overall dispersion
relations fit the experimental data well and the average
deviation of phonon frequencies is less than 3.4%. It is worth
to note that the flatness of TA phonon can be reproduced well.
The analytic expressions for phonon frequencies are
obtained by constructing and analytically diagonalizing the
dynamical matrices at certain high-symmetry k points. This is
done at the , X, and L points, which are tabulated in table ,
and the corresponding experimental values from [12] are also
listed. As shown in table , the calculated phonon
frequencies are in good agreement with experimental data,
with the relative error ranging from 1.4% to 6.1%.
By combining this analytic expressions at some high-
symmetry k points with the corresponding phonon frequencies
from the Fig. 3, the parameters , , , and can be extracted.
Then inserting the , , , and into equation (6), the second-
order elastic constants will be obtained. Table tabulates the
results of the optimized four force constants and the second-
order elastic constants. For comparison, the experimental
values of second-order elastic constants from [1] are also
listed in table .
TABLE I.
THE PHONON FREQUENCIES AND THE ANALYTIC EXPRESSIONS.
Frequencies Expressions Model [12]
LO, TO () [8(++-)/M]1/2 15.18 15.40
LO, LA (X) [4(+2++)/M]1/2 12.09 12.32
LO (L) [(6+)/M]1/2 11.90 12.42
TA (L) [4/M]1/2
3.63 3.42
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 are in good agreement with experimental data. After above
TABLE II. analysis, the analytic expressions for certain high-symmetry k
THE FORCE CONSTANTS AND THE SECOND-ORDER ELASTIC CONSTANTS. points phonon frequencies and the elastic constants of Si have
C11 C12 C44 been obtained. Lastly, the Youngs modulus in <100>, <110>
(N/m) (GPa) and <111> crystallographic directions have been calculated.
The results show that calculated Youngs modulus agree well
Model 42.4 6.0 4.1 8.6 181.7 73.7 73.0 with experimental results and the average deviation is less
than 3.8%. Results of pre-existing theoretical and
[1] 165.6 63.9 79.5 experimental works, used as benchmarks, have confirmed that
our model is of reliability, accuracy, and simplicity.
TABLE III. Before closing, we comment on the potential of this model
THE YOUNGS MODULI FROM DIFFERENT METHODS.
to analyze the nano Si structures. This technique extracts the
material properties in the continuum level from the atomistic
<100> (GPa) <110> (GPa) <111> (GPa)
description of the underlying local environment. Similarly, it
is possible to analyze the surface effects, such as the surface
Model 139.3 (7.1%) 168.2 (0.5%) 180.7 (3.9%)
stress and surface reconstruction by using the same technique.
Once the characteristic properties of bulk and surface are
[1] 130.0 169.0 188.0
known, the overall behaviors of nano devices will be
predicted. Our further work will focus on the surface stress
[13] 107.3 142.3 179.3
effect on the elasticity of the cantilevers in NEMS.
[14] 94.3 142.3 171.3
REFERENCES
[1] M.A. Hopcroft, W.D. Nix, and T.W. Kenny, What is the Youngs
Once cij are obtained, the elastic moduli of any crystal Modulus of Silicon?, J. Microelectromech. Syst., Vol. 19, pp. 229-238,
2010.
orientation will be extracted by using the coordinate system
transformation and Hookes generalized law. For instant, the [2] Z. Tang, H. Zhao, and N.R. Aluru, Finite-temperature quasicontinuum
method for multiscale analysis of silicon nanostructures, Phys. Rev. B,
Young modulus in <100>, <110> and <111> crystallographic Vol. 74, pp. 064110, 2006.
directions can be expressed as the function of the second-order [3] O. Atkas, N.R. Aluru, A combined continuum/DSMC technique for
elastic constants multiscale analysis of microfluidic filters, J. Comput. Phys., Vol. 178,
pp. 342-372, 2002.
[4] J. Zhang, Q. Huang, and H. Yu, The influence of surface effects on
E[100] = (C11 C12 )(C11 + 2C12 ) (C11 + C12 ), size-dependent mechanical properties of silicon nanobeams at finite
temperature, J. Phys. D, Vol. 42, pp. 045409, 2009.
E[110] = 2 (C11 /(C112 + C11C12 2C122 ) + 1/(2C44 )), (7)
[5] R.E. Rudd, J.Q. Broughton, Coarse-grained molecular dynamics and
2 2
E[111] = 3 ((C11 C12 ) / C + C11C12 2C + 1/ C44 ).
11 12
the atomic limit of finite elements, Phys. Rev. B, Vol. 58, pp. 5893-
5896, 1998.
[6] A.K. Ghatakn, L.S. Kothari, An introduction to lattice dynamics,
By using such equations, the Youngs modulus in <100>, Addison-Wesley Publishing Company, London, 1972, pp. 52-75.
<110> and <111> crystallographic directions can be [7] W. Weber, Adiabatic bond charge model for the phonon in diamond,
calculated, with the values of 139.3 GPa, 168.2 GPa, and Si, Ge, and -Sn, Phys. Rev. B, Vol. 15, pp. 4789, 1977.
180.7 GPa, respectively. For comparison, the results of [8] Z. Sui, I.P. Herman, Effect of strain on phonons in Si, Ge, and Si/Ge
Youngs modulus in <100>, <110> and <111> heterostructures, Phys. Rev. B, Vol. 48, pp. 17938-17953, 1993.
crystallographic directions from other theoretical methods [9] H. Rcker, M. Methfessel, Anharmonic keating model for group-IV
[13,14] and experimental technique [1] are also listed in Table semiconductors with application to the lattice dynamics in alloys of Si,
. It is obvious that the calculated Youngs modulus from Ge, and C, Phys. Rev. B, Vol. 52, pp. 11059, 1995.
model are rather approximate the values of the experiment, [10] M. Aouissi, I. Hamdi, and N. Meskini, Phonon spectra of diamond, Si,
Ge, and -Sn: calculations with real-space interatomic force constants,
compared with the other theoretical approaches. The relative Phys. Rev. B, Vol. 74, pp. 054302, 2006.
errors are shown in the brackets, and the average deviation is [11] H. Zhao, Z. Tang, and N.R. Alurua, Quasiharmonic models for the
about 3.8%. calculation of thermodynamic properties of crystalline silicon under
strain, J. Appl. Phys., Vol. 99, pp. 064314, 2006.
IV. CONCLUSIONS [12] L.J. Porter, J.F. Justo, and S. Yip, The importance of Grneisen
parameters in developing interatomic potentials, J. Appl. Phys., Vol.
In this paper, an augmented continuum theory relying on 82, pp. 5378-5381, 1997.
the theory of lattice dynamics is developed, which establishes
[13] J. Tersoff, Empirical interatomic potential for silicon with improved
the relationship between the macroscopic elasticity and the elastic properties, Phys. Rev. B, Vol. 38, pp. 9902, 1988.
force constants of atoms. The force constants have been [14] S.H. Park, J.S. Kim, and J.H. Park, Molecular dynamics study on size-
calculated and optimized using the phonon dispersion dependent elastic properties of silicon nanocantilevers, Thin solid
relations. The calculated phonon frequencies by DFT method films, Vol. 492, pp. 285-289, 2005.

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