Size-dependent elastic moduli of platelike nanomaterials

C. T. Sun and Haitao Zhang

Citation: Journal of Applied Physics 93, 1212 (2003); doi: 10.1063/1.1530365

View online: http://dx.doi.org/10.1063/1.1530365
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 JOURNAL OF APPLIED PHYSICS VOLUME 93, NUMBER 2 15 JANUARY 2003

Size-dependent elastic moduli of platelike nanomaterials

C. T. Suna) and Haitao Zhang
Purdue University, School of Aeronautics and Astronautics, West Lafayette, Indiana 47907
共Received 5 July 2002; accepted 27 October 2002兲
A semicontinuum model is presented for nanostructured materials that possess a platelike geometry,
such as ultra-thin films. In contrast to the classical continuum theory, the current model accounts for
the discrete nature in the thickness direction. In-plane Young’s modulus, and in-plane and out-plane
Poisson’s ratios are investigated with this model. It is found that the values of the Young’s modulus
and Poisson’s ratios depend on the number of atom layers in the thickness direction and approach
the respective bulk values as the number of atom layers increases. © 2003 American Institute of
Physics. 关DOI: 10.1063/1.1530365兴

I. INTRODUCTION In this article, a method for developing a semicontinuum

model for platelike nanomaterials is proposed. A simple cu-
Ultra-thin films with submicron thickness and thin lami- bic lattice model was used to illustrate the procedure. In the
nates comprised of layers with submicron thickness are na- process, the strain components and the corresponding stress
nomaterials assuming the platelike geometry. This kind of components are defined in a way that is consistent with the
material possesses nanoscale dimension in the thickness di- law of thermodynamics. This model was then used to derive
rection and dimensions at least in micrometer scale along the Young’s modulus and Poisson’s ratios of ultra-thin films.
other directions. The modulus of elasticity of this kind of It was found that the values of the Young’s modulus and
nanomaterials has been a subject of research. As early as Poisson’s ratios are highly size dependent at nanoscale.
1979, the Young’s modulus of a chromium film with thick-
ness of 15 nm was found through a resonant experiment1 II. SEMICONTINUUM MODEL
one-third smaller than the value for its bulk counterpart.
Controversial conclusions were sometimes drawn from dif- Figure 1 shows the simple cubic lattice model that is
ferent experiments. For example, a decrease of Young’s used to represent a platelike nanostructured material of uni-
modulus with decreasing layer thickness was found for form thickness h. The coordinate axes x and y are in the
Ag/Ni multiplayered thin films through the nanoindentation middle surface and z axis is perpendicular to this surface.
experiment.2 On the other hand, Young’s modulus for Ag/Cu The discrete solid dots denote atoms. The distance between
two adjacent atoms is a. Along the thickness, the material is
multilayered laminates with layer thickness down to 3 nm
assumed to have 2N⫹1 (N⫽1,2,...,) atom layers. Although
was found to be insensitive to the layer thickness.3
we choose odd atom layers here for mathematical simplicity
The elastic constants are closely dependent on the defi-
in the derivation of the nanoplate model later, the current
nitions of the concepts of stress and strain, which are well
model is also applicable to nanomaterials composed of even
defined in the classical theories of continuous media. Obvi-
atom layers. The in-plane dimensions are assumed very large
ously, the discrete nature of nanomaterials makes it neces- compared to the atomic spacing while the ratio h/a is finite.
sary for us to reexamine the definitions of stress and strain Each atom interacts with its nearest- and next-nearest neigh-
and, thus, elastic constants. Indeed, it has been shown that
classical continuum theory is not always valid in analyzing
nanomaterials such as carbon nanotubes.4 Various ap-
proaches have recently been proposed to extend classical
continuum theories to nanostructured materials. Some of
them used parameters to fit atomic simulation results with
classical continuum formulas.5,6 Others attempted the exten-
sion by linking properties of a continuum material point with
its underlying atomic structures.7,8 For the aforementioned
platelike nanomaterials, the large in-plane dimensions allow
us to employ the continuum description of the in-plane prop-
erties. It is conceivable that this semicontinuum approach in
modeling nanomaterials may retain partially the simplicity
provided by the continuum theory.

a兲
Electronic address: sun@ecn.purdue.edu FIG. 1. A platelike nanomaterial.

0021-8979/2003/93(2)/1212/7/$20.00 1212 © 2003 American Institute of Physics

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 J. Appl. Phys., Vol. 93, No. 2, 15 January 2003
FIG. 2. Nearest- and next-nearest neighbor interactions of a selected ele-
ment in the x-z section.
bors and the interactions are represented by springs with
spring constants ␣ 1 and ␣ 2 , respectively.9 Although ideal
cubic structure is chosen for simplicity, the approach pro-
posed in this article can be readily extended to nanomaterials
with other crystal structures.
Choose an arbitrary atom as the origin of the Cartesian
coordinate system shown in Fig. 1 and denote unit vectors
along the x, y, and z axises by eជ 1 , eជ 2 , and eជ 3 , respectively.
The position of any atom can be identified by a unique set of
integers i, j, and l with a position vector, rជ ⫽iaeជ 1 ⫹ jaeជ 2
⫹laeជ 3 . If we further denote ia, ja, and la by x i , y j , and
z (l) , respectively, we can simply identify the position of the
representative atom by (x i ,y j ,z (l) ). The displacement of this
atom along the x, y, and z directions are denoted by u (l)
i, j ,
v (l) , and w (l)
, respectively.
i, j i, j
Surface x⫽0 represents the left most face of the material
and surface y⫽0 represents the front face. In Fig. 2, the
nearest- and next-nearest neighbor interactions are illustrated
through a typical cell in the x-z section.
FIG. 4. Representative element.
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C. T. Sun and Haitao Zhang 1213
FIG. 3. Unit cell of cubic lattice model.
Figure 3 shows a unit cell of the cubic lattice model
considered in this study. Due to the periodic property of the
material, at a representative atom point (x i ,y j ,z (l) ), exclud-
ing the top layer, a representative element may be chosen as
shown in Fig. 4 in which the number for each atom is kept
the same as in Fig. 3. In this element, atoms occupy the
following positions: 1, (x i ,y j ,z (l) ); 2, (x i⫹1 ,y j ,z (l) ); 3,
(x i ,y j⫹1 ,z (l) ); 4, (x i⫹1 ,y j⫹1 ,z (l) ); 5, (x i ,y j ,z (l⫹1) ); 6,
(x i⫹1 ,y j ,z (l⫹1) ); 7, (x i ,y j⫹1 ,z (l⫹1) ); and 8,
(l⫹1)
(x i⫹1 ,y j⫹1 ,z ). The solid lines and dashed lines repre-
sent the nearest- and next-nearest neighbor springs, respec-
tively. Note that in this representative element, some springs
between atoms are not included because they are included in
the adjacent elements. Except for the top layer, the right most
face layer, and the back most face layer, the platelike nano-
material shown in Fig. 1 can be obtained by marching the
representative element from left bottom atom in the front
surface, i.e., the representative element at (x 0 ,y 0 ,z (⫺N) ),
along the x, y, and z directions.
For an atom (x i ,y j ,z (l) ) in the top layer, i.e., l⫽N, the
representative element as shown in Fig. 5 is used. Similar
representative elements for the right most face layer and
back most face layer of atoms can also be introduced.
For the platelike nanomaterial, the dimensions in x and y
directions are very large relative to its thickness dimension.
If the deformation energy of the representative element at
(x i ,y j ,z (l) ) is denoted by U (l) i, j and the deformation energy of
the representative element at (x i ,y j ,z (N) ) of the top layer is
denoted by U top i, j , the total deformation energy of the nano-
FIG. 5. Representative element in the top layer.
 1214 J. Appl. Phys., Vol. 93, No. 2, 15 January 2003 C. T. Sun and Haitao Zhang

plate U tot , can then be approximated with sufficient accuracy

as
l兲
u 共i⫹1,j ⫺u 共i,l j兲 ⫽
⳵ u 共 l 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
a 共3兲

U tot⫽ 兺i 兺j 兺l U 共i,lj兲⫹ 兺i 兺j U top

i, j . 共1兲 can be used. Thus, the displacement u i⫹1,j (l)
at (x i⫹1 ,y j ,z (l) )
can be approximately expressed in terms of the displacement
u (l) (l)
i, j at (x i ,y j ,z ). Similar Taylor expansions are used in the
In the above expression, the contribution of deformation en- derivation of other terms in Eq. 共2兲. Explicitly, U 1⫺2 can be
ergy from the right most face and back most face are ne- expressed in the form
glected because they are very small due to the small thick-
ness.
In view of the large in-plane dimensions of platelike 1 l兲
U 1⫺2 ⫽ ␣ 1 共 u 共i⫹1,j ⫺u 共i,l j兲 兲 2
nanomaterials, we attempt to employ classical continuum 2
treatment in the x and y dimensions. This treatment is based
on the long-wave assumption that displacements vary slowly 1
⫽ ␣ 1 关 u 共 l 兲 共 x i⫹1 ,y j 兲 ⫺u 共 l 兲 共 x i ,y j 兲兴 2
from atom to atom in each layer. As a result of the long-wave 2

冉 冏 冊
assumption, the discrete displacements u (l) (l) (l)
i, j , v i, j , and w i, j of 1 ⳵ u 共 l 兲 共 x,y 兲 2
(l)
atom (x i ,y j ,z ) in atom layer l, can be expressed with con- ⬇ ␣1 a . 共4a兲
2 ⳵x
tinuous functions of x and y, i.e., u (l) i, j ⫽u (x i ,y j ), v i, j
(l) (l)
共 x i ,y j 兲
⫽ v (x i ,y j ), and w i, j ⫽w (x i ,y j ). The discrete nature
(l) (l) (l)

along the thickness direction is still kept. The stretching of the next-nearest neighbor spring between
The deformation energy U (l) i, j of the representative ele- atom 1 and atom 6 共see Fig. 4兲 is
ment shown in Fig. 4 can be written as

U 共i,l j兲 ⫽U 1⫺2 ⫹U 1⫺6 ⫹U 2⫺5 ⫹U 1⫺4 ⫹U 2⫺3 ⫹U 1⫺3 冑共 a⫹u 共i⫹1,j

l⫹1 兲
⫺u 共i,l j兲 兲 2 ⫹ 共 a⫹w 共i⫹1,j
l⫹1 兲
⫺w 共i,l j兲 兲 2 ⫺ 冑a 2 ⫹a 2 .

⫹U 1⫺5 ⫹U 1⫺7 ⫹U 3⫺5 , 共2兲 By using the binomial expansion, the above expression can
where U 1⫺2 , U 1⫺6 ,..., represent deformation energies due be approximated as
to the stretching of the spring between atom 1 and 2, and 1
and 6,..., respectively. Detail derivations will be presented for
& 共 l⫹1 兲 & 共 l⫹1 兲
U 1⫺2 and U 1⫺6 . Other terms can be obtained in a similar 共 u i⫹1,j ⫺u 共i,l j兲 兲 ⫹ 共 w i⫹1,j ⫺w 共i,l j兲 兲 .
manner. 2 2
Deformation energy U 1⫺2 is due to the stretching of
nearest-neighbor spring between atom 1 and atom 2. Because Therefore, deformation energy U 1⫺6 due to the stretching of
displacements in each layer vary slowly from atom to atom, the next-nearest neighbor spring between atom 1 and atom 6
a two-term Taylor series expansion is obtained as

1
U 1⫺6 ⫽ ␣ 2 冋
& 共 l⫹1 兲
共 u i⫹1,j ⫺u 共i,l j兲 兲 ⫹
& 共 l⫹1 兲 2
1
共 w i⫹1,j ⫺w 共i,l j兲 兲 ⫽ ␣ 2
& 共 l⫹1 兲
关u 册 冋
共 x i⫹1 ,y j 兲 ⫺u 共 l 兲 共 x i ,y j 兲兴 ⫹
& w 共 l⫹1 兲 共 x i⫹1 ,y j 兲
⫺w 共 l 兲 共 x i ,y j 兲 冉 冊册 2

冋 册
2 2 2 2 2 2

1
2
u 冉
& 共 l⫹1 兲
共 x i ,y j 兲 ⫹a
⳵ u 共 l⫹1 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
共l兲
⫺u 共 x i ,y j 兲 ⫹ 冊 2

冉 冏 冊
⬇ ␣2
2 & 共 l⫹1 兲
⳵ w 共 l⫹1 兲 共 x,y 兲
w 共 x i ,y j 兲 ⫹a ⫺w 共 l 兲 共 x i ,y j 兲
2 ⳵x

冋冉 冊册
共 x i ,y j 兲

1
⳵ u 共 l⫹1 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
⫹
w 共 l⫹1 兲 共 x i ,y j 兲 ⫺w 共 l 兲 共 x i ,y j 兲
a
2

冏
⫽ ␣ 2a 2 共 l⫹1 兲 . 共4b兲
4 u 共 x i ,y j 兲 ⫺u 共 l 兲 共 x i ,y j 兲 ⳵ w 共 l⫹1 兲 共 x,y 兲
⫹ ⫹
a ⳵x 共 x i ,y j 兲

Similarly,
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 J. Appl. Phys., Vol. 93, No. 2, 15 January 2003 C. T. Sun and Haitao Zhang 1215

冋 冉 冏 冊
册
& 共l兲 ⳵ u 共 l 兲 共 x,y 兲 2
u 共 x i ,y j 兲 ⫹a ⫺u 共 l⫹1 兲 共 x i ,y j 兲 ⫺
2 ⳵x 共 x i ,y j 兲
1

冉 冏 冊
U 2⫺5 ⬇ ␣ 2
2 & ⳵ w 共 l 兲 共 x,y 兲
w 共 l 兲 共 x i ,y j 兲 ⫹a ⫺w 共 l⫹1 兲 共 x i ,y j 兲
2 ⳵x

冋冉 冊册
共 x i ,y j 兲

1
⳵ u 共 l 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
⫹
w 共 l⫹1 兲 共 x i ,y j 兲 ⫺w 共 l 兲 共 x i ,y j 兲
a
2

冏
⫽ ␣ 2a 2 , 共4c兲
4 u 共 l⫹1 兲 共 x i ,y j 兲 ⫺u 共 l 兲 共 x i ,y j 兲 ⳵ w 共 l 兲 共 x,y 兲
⫺ ⫹
a ⳵x 共 x i ,y j 兲

冋冉 冉 冏 冏 冊
册
& ⳵ u 共 l 兲 共 x,y 兲 ⳵ u 共 l 兲 共 x,y 兲 2
a ⫹a ⫹
2 ⳵x 共 x i ,y j 兲
⳵y 共 x i ,y j 兲
1

冏 冏 冊
U 1⫺4 ⫹U 2⫺3 ⬇ ␣ 2
2 & ⳵␯ 共 l 兲 共 x,y 兲 ⳵␯ 共 l 兲 共 x,y 兲
a ⫹a
2 ⳵x ⳵y

冋冉 册
共 x i ,y j 兲 共 x i ,y j 兲

1
冉 &
2
a
⳵ u 共 l 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
⫺a
⳵ u 共 l 兲 共 x,y 兲
⳵y
冏 共 x i ,y j 兲
冊 ⫺
2

冏 冏 冊
⫹ ␣2
2 & ⳵␯ 共 l 兲 共 x,y 兲 ⳵␯ 共 l 兲 共 x,y 兲
a ⫺a
2 ⳵x ⳵y

冋冉 冊册
共 x i ,y j 兲 共 x i ,y j 兲

1
冉 ⳵ u 共 l 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
⫹
⳵␯ 共 l 兲 共 x,y 兲
⳵y
冏 共 x i ,y j 兲
冊 2

冏 冏
⫽ ␣ 2a 2 , 共4d兲
2 ⳵ u 共 l 兲 共 x,y 兲 ⳵␯ 共 l 兲 共 x,y 兲 2
⫹ ⫹
⳵y 共 x i ,y j 兲
⳵x 共 x i ,y j 兲

1
U 1⫺3 ⬇ ␣ 1 a 2
2 冉
⳵␯ 共 l 兲 共 x,y 兲
⳵y
冏 共 x i ,y j 兲
冊 2
, 共4e兲

1
U 1⫺5 ⫽ ␣ 1 a 2
2
冉
w 共 l⫹1 兲 共 x i ,y j 兲 ⫺w 共 l 兲 共 x i ,y j 兲
a
冊 2
, 共4f兲

冋 冉 冏 冊
册
& 共 l⫹1 兲 ⳵␯ 共 l⫹1 兲 共 x,y 兲 共l兲
2
␯ 共 x i ,y j 兲 ⫹a ⫺ ␯ 共 x i ,y j 兲 ⫹
2 ⳵y 共 x i ,y j 兲
1

冉 冏 冊
U 1⫺7 ⬇ ␣ 2
2 & 共 l⫹1 兲
⳵ w 共 l⫹1 兲 共 x,y 兲
w 共 x i ,y j 兲 ⫹a ⫺w 共 l 兲 共 x i ,y j 兲
2 ⳵y

冋冉 冊册
共 x i ,y j 兲

1
⳵␯ 共 l⫹1 兲 共 x,y 兲
⳵y
冏 共 x i ,y j 兲
⫹
w 共 l⫹1 兲 共 x i ,y j 兲 ⫺w 共 l 兲 共 x i ,y j 兲
a
2

冏
⫽ a2 共 l⫹1 兲 , 共4g兲
4 ␯ 共 x i ,y j 兲 ⫺ ␯ 共 l 兲 共 x i ,y j 兲 ⳵ w 共 l⫹1 兲 共 x,y 兲
⫹ ⫹
a ⳵y 共 x i ,y j 兲

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 1216 J. Appl. Phys., Vol. 93, No. 2, 15 January 2003 C. T. Sun and Haitao Zhang

冋 冉 冏 冊
册
& 共 l⫹1 兲 ⳵␯ 共 l 兲 共 x,y 兲 2
␯ 共 x i ,y j 兲 ⫺ ␯ 共 l 兲 共 x i ,y j 兲 ⫺a ⫺
2 共 x i ,y i 兲
⳵y
1

冉 冏 冊
U 3⫺5 ⬇ ␣ 2 共 兲
2 & ⳵ w 共 x,y 兲
l
w 共 l⫹1 兲 共 x i ,y j 兲 ⫺w 共 l 兲 共 x i ,y j 兲 ⫺a
2 ⳵y

冋 册
共 x ,y i j兲

1
⫽ ␣ 2a 2
冉 ␯ 共 l⫹1 兲 共 x i ,y j 兲 ⫺ ␯ 共 l 兲 共 x i ,y j 兲 ⳵ w 共 l 兲 共 x,y 兲
a
⫹
⳵y
冏 共 x i ,y j 兲
冊 ⫺
⳵␯ 共 l 兲 共 x,y 兲
⳵y
冏 共 x i ,y j 兲
. 共4h兲
4 共 l⫹1 兲 共l兲
w 共 x i ,y j 兲 ⫺w 共 x i ,y j 兲
⫺
a
Similarly, we obtain

U tor
i, j ⬇
1
␣
2 1
a
⳵x冉
⳵ u 共 N 兲 共 x,y 兲
冏 冊 2
1
⫹ ␣1 a
⳵y 冉
⳵␯ 共 N 兲 共 x,y 兲
冏 冊 2

冋
2

册
共 x i ,y j 兲 共 x i ,y j 兲

1
&
2
a 冉
⳵ u 共 N 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
⫹a
⳵ u 共 N 兲 共 x,y 兲
⳵y
冏 共 x i ,y j 兲
冊 2

冉 冏 冏 冊
⫹ ␣2
2 & ⳵␯ 共 N 兲 共 x,y 兲 ⳵␯ 共 N 兲 共 x,y 兲
a ⫹a
⳵x ⳵y

冋冉
2

冊册
共 x i ,y j 兲 共 x i ,y j 兲

&
冉
⳵␯ 共 N 兲 共 x,y 兲
冏 ⫺a
⳵␯ 共 N 兲 共 x,y 兲
冏 冊 ⫺
2

冉 冊
a

冏
2 ⳵x ⳵y
1 共 x i ,y j 兲 共 x i ,y j 兲 1 ⳵ u 共 N 兲 共 x,y 兲 2

冏 冏
⫹ ␣2 ⫽ ␣ 1a 2
2 & ⳵␯ 共 N 兲 共 x,y 兲 ⳵␯ 共 N 兲 共 x,y 兲 2 ⳵x 共 x i ,y j 兲
a ⫺a
2 ⳵x 共 x i ,y j 兲
⳵y 共 x i ,y j 兲

1
⫹ a 1␣ 2
2 ⳵y 冉
⳵␯ 共 N 兲 共 x,y 兲
冏 共 x i ,y j 兲
冊 2
1
⫹ ␣ 2a 2
2 冋冉 ⳵ u 共 N 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
⫹
⳵␯ 共 N 兲 共 x,y 兲
⳵y
冏 共 x i ,y j 兲
冊 冉
2
⫹
⳵ u 共 N 兲 共 x,y 兲
⳵y
冏 共 x j ,y j 兲

⫹
⳵␯ 共 N 兲 共 x,y 兲
⳵x
冏 共 x i ,y j 兲
冊册2
. 共5兲

Define the in-plane strains ␧ xx y y , and ␥ xy and finite

, ␧ (l)
(l) (l) 共l兲 共 l⫹1 兲
⌬
U 1⫺7 ⫽ 41 ␣ 2 a 2 关 ␧ 共共 ly兲y ⫹␧ zz ⫹ ␥ ⌬yz 兴 2, 共7g兲
⌬ (l) ⌬ (l) ⌬ (l)
strains ␧ zz , ␥ xz , and ␥ yz in the lth layer as
⳵u共l兲 ⳵␯ 共 l 兲 ⳵ u 共 l 兲 ⳵␯ 共 l 兲
␧ 共xxl 兲 ⫽ , ␧ 共yly兲 ⫽ , ␥ 共xyl 兲 ⫽ ⫹ , 1 ⌬共l兲 共l兲
⳵x ⳵y ⳵y ⳵x U 3⫺5 ⫽ ␣ 2 a 2 关 ␧ 共yly兲 ⫹␧ zz ⫺ ␥ ⌬yz 兴 2 , 共7h兲
4
共 l⫹1 兲 共l兲 共l兲 共 l⫹1 兲 共l兲
⌬ 共l兲 w ⫺w ⌬ 共l兲 ⳵w u ⫺u
␧ zz ⫽ , ␥ xz ⫽ ⫹ ,
a ⳵x a
1 1 1
共l兲 ⳵ w 共 l 兲 ␯ 共 l⫹1 兲 ⫺ ␯ 共 l 兲 2 共N兲 2 2 共N兲 2 共N兲
i, j ⫽ ␣ 1 a 共 ␧ xx 兲 ⫹ ␣ 1 a 共 ␧ y y 兲 ⫹ ␣ 2 a 关共 ␧ xx
U top 2
␥ ⌬yz ⫽ ⫹ . 共6兲 2 2 2
⳵y a
Then Eqs. 共4兲 and 共5兲 can be written in the form ⫹␧ 共yNy 兲 兲 2 ⫹ 共 ␥ 共xyN 兲 兲 2 兴 . 共7i兲

U 1⫺2 ⫽ 21 ␣ 1 a 2 共 ␧ 共xxl 兲 兲 2 , 共7a兲

⌬共l兲 ⌬ 共 l⫹1 兲 Consider the volume element a⫻a⫻h cut out from the
U 1⫺6 ⫽ 41 ␣ 2 a 2 关 ␧ 共xxl 兲 ⫹␧ zz ⫹ ␥ xz 兴 2, 共7b兲
platelike nanomaterial. The plate thickness h will be defined
⌬ ⌬ 共l兲 共l兲
U 2⫺5 ⫽ 41 ␣ 2 a 2 关 ␧ 共xxl 兲 ⫹␧ zz ⫺ ␥ xz 兴 2, 共7c兲 later. The average strain energy density of this volume ele-
ment at the in-plane location 共x,y兲 is defined as
U 1⫺4 ⫹U 2⫺3 ⫽ 21 ␣ 2 a 2 关共 ␧ 共xxl 兲 ⫹␧ 共yly兲 兲 2 ⫹ 共 ␥ 共xyl 兲 兲 2 兴 , 共7d兲

冉兺 冊冒
U 1⫺3 ⬇ ␣ 1 a 1
2
2
共 ␧ 共yly兲 兲 2 , 共7e兲 N⫺1

⌬共l兲 2 W 共 x,y 兲 ⫽ U 共i,l j兲 ⫹U top a 2 h, 共8兲

U 1⫺5 ⫽ ␣ 1 a 1
2
2
共 ␧ zz 兲 , 共7f兲 l⫽⫺N
i, j

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 J. Appl. Phys., Vol. 93, No. 2, 15 January 2003 C. T. Sun and Haitao Zhang 1217

The above ‘‘smoothing’’ process makes the average strain 2N ␣ 2 ␧ zz ⫹ 共 2N⫹1 兲 ␣ 2 ␧ xx

energy function a continuous function in terms of the con- ␧ y y ⫽⫺ . 共14兲
共 2N⫹1 兲 ␣ 1 ⫹ 共 4N⫹1 兲 ␣ 2
tinuous variables x and y. It follows that the total strain en-
ergy of the nanomaterial over a planar area A 0 can be ob- Substituting Eq. 共13兲 into Eq. 共14兲, the in-plane Pois-
tained as son’s ratio ␯ xy is obtained as

U tot⫽ 冕冕 A0
hW 共 x,y 兲 dxdy. 共9兲
␯ xy ⫽⫺
␧yy
␧ xx

III. YOUNG’S MODULUS AND POISSON’S RATIO AT 2N ␣ 2 ⫹ ␣ 2 ⫺ 共 2N ␣ 22 / 共 ␣ 1 ⫹2 ␣ 2 兲兲

⫽ .
NANOSCALE 共 2N ␣ 1 ⫹4N ␣ 2 ⫹ ␣ 1 ⫹ ␣ 2 ⫺ 共 2N ␣ 22 / 共 ␣ 1 ⫹2 ␣ 2 兲兲
The concept of stress depends on the definition of area. 共15兲
For the platelike nanomaterial, the difficulty lies in the defi-
nition of the cross-sectional area. We propose to define the Similarly, substituting Eq. 共14兲 into Eq. 共13兲, we obtain the
thickness of a single-atom-layered nanomaterial to be equal out-of-plane Poisson’s ratio
to the atomic spacing a. This definition of thickness will
␧ zz
ensure that predictions of elastic constants made by this ␯ xz ⫽⫺
model are consistent with those obtained by classical con- ␧ xx
tinuum mechanics when the thickness of the material ap- ␣ 2 共 2N ␣ 2 ⫹2N ␣ 1 ⫹ ␣ 1 兲
proaches the macroscale. With this definition of thickness, ⫽ ,
共 a 1 ⫹2a 2 兲共 4N ␣ 2 ⫹ ␣ 2 ⫹2N ␣ 1 ⫹ ␣ 1 兲 ⫺2N ␣ 22
we will discuss the related concept of modulus of elasticity
in platelike nanomaterials. 共16兲
Consider the simple tension in the x direction of a plate-
like nanomaterial. The displacement field in the lth layer of Using ␴ xx ⫽ ⳵ W/ ⳵ ␧ xx together with Eqs. 共13兲 and 共14兲
the nanomaterial is assumed to be we have

u 共 l 兲 共 x,y 兲 ⫽u 共 x 兲 , 共10a兲 ␴ x ⫽E␧ x ,

␯ 共 l 兲 共 x,y 兲 ⫽ ␯ 共 y 兲 , 共10b兲 where

w 共 l 兲 共 x,y 兲 ⫽la␧ 0 . 共10c兲 1

E⫽
The corresponding nonvanishing strains are 共 2N⫹1 兲 a
2N ␣ 22

冦 冧
⳵u ⳵␯
␧ 共xxl 兲 ⫽␧ xx ⫽ , ␧ 共yly兲 ⫽␧ y y ⫽ , 2N ␣ 1 ⫹4N ␣ 2 ⫹ ␣ 1 ⫹ ␣ 2 ⫺
⳵x ⳵y ␣ 1 ⫹2 ␣ 2
⫻
共 2N ␣ 2 ⫹ ␣ 2 ⫺ 共 2N ␣ 2 兲 / 共 ␣ 1 ⫹2 ␣ 2 兲兲 2
2
⫺
w 共 l⫹1 兲 ⫺w 共 l 兲 共 2N ␣ 1 ⫹4N ␣ 2 ⫹ ␣ 1 ⫹ ␣ 2 ⫺2N ␣ 22 / 共 ␣ 1 ⫹2 ␣ 2 兲
⌬共l兲
␧ zz ⫽␧ 0 ⫽ . 共11兲
a 共17兲

This implies that the simple tension produces a state of uni- is the Young’s modulus in the x direction. It is evident that
form strains for which the strain energy density function W both Young’s modulus E and Poisson’s ratios ␯ xz and ␯ xy
reduces to depend on the number of atom layers of the material.
1
W⫽

冋 册
共 2N⫹1 兲 a
IV. DISCUSSION AND CONCLUSION
N ␣ 2 共 ␧ xx ⫹␧ zz 兲 2 ⫹N ␣ 2 共 ␧ y y ⫹␧ zz 兲 2
Figure 6 shows the Young’s modulus E as a function of
⫹N ␣ 2 共 ␧ xx ⫹␧ y y 兲 2 ⫹N ␣ 1 ␧ xx
2
⫹N ␣ 1 ␧ 2y y the atom layer number (2N⫹1). The parameters used in the
⫻ . 共12兲 calculation are: a⫽1.74⫻10⫺10 m, ␣ 1 ⫽2.02 N/m, and ␣ 2
⫹N ␣ 1 ␧ zz
2
⫹ 21 ␣ 1 ␧ xx
2
⫹ 21 ␣ 1 ␧ 2y y
⫽1.10 N/m. These parameters were obtained by Askar for
⫹ 12 ␣ 2 共 ␧ xx ⫹␧ y y 兲 2 NaCl using lattice dynamics method.10 These parameters are
also used later in analyzing Poisson’s ratios. It is evident
For simple tension, we require ␴ zz ⫽ ⳵ W/ ⳵ ␧ zz ⫽0 and
that, for layer numbers less than 10, Young’s modulus E will
␴ y y ⫽ ⳵ W/ ⳵ ␧ y y ⫽0. The first condition yields
drop significantly with the decrease of the atom layer num-
␣2 ber. The Young’s modulus approaches a constant value as the
␧ zz ⫽⫺ 共 ␧ ⫹␧ 兲 共13兲 layer number increases beyond 20. This constant is the
␣ 1 ⫹2 ␣ 2 xx y y
Young’s modulus E c of the bulk material, which can be ob-
and the second condition leads to tained from Eq. 共17兲 by letting N approach infinity. We have
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 1218 J. Appl. Phys., Vol. 93, No. 2, 15 January 2003 C. T. Sun and Haitao Zhang

FIG. 6. Young’s modulus as a function of the layer number 共2N⫹1兲.

FIG. 7. Poisson’s ratio as a function of the layer number 共2N⫹1兲.

E c⫽
a 再
1 ␣ 21 ⫹3 ␣ 22 ⫹4 ␣ 1 ␣ 2
␣ 1 ⫹2 ␣ 2
modulus for a nanomaterial may be significantly lower than
its bulk counterpart. The thickness-wise Poisson’s ratio ␯ xz

⫺
共 ␣ 1 ␣ 2 ⫹ ␣ 22 兲共 2 ␣ 1 ␣ 2 ⫹2 ␣ 22 兲
共 ␣ 1 ⫹2 ␣ 2 兲共 2 ␣ 21 ⫹8 ␣ 1 ␣ 2 ⫹6 ␣ 22 兲
冎 . 共18兲
decreases and the in-plane Poisson’s ratio ␯ xy increases as
the thickness of the nanomaterial increases.

For the present case, E c is 21.6 GPa. It is noted that the ACKNOWLEDGMENT
Young’s modulus for the material of a single-atom layer is This work was supported by a NASA Langley Research
27% lower than its bulk counterpart. Center Grant No. NAG-1-01073 to Purdue University.
Figure 7 shows Poisson’s ratios ␯ xy and ␯ xz as a function
of the atom layer number 2N⫹1. Again, significant varia- 1
K. Petersen and C. J. Guarnieri, J. Appl. Phys. 50, 6761 共1979兲.
tions of the Poisson’s ratios can be observed when the mate- 2
J. A. Ruud, T. R. Jervis, and F. Spaepen, J. Appl. Phys. 75, 4969 共1994兲.
rial has less than ten atom layers. Both Poisson’s ratios ap-
3
H. Huang and F. Spaepen, Acta Mater. 48, 3261 共2000兲.
4
S. Govindjee and J. L. Sackman, Solid State Commun. 110, 227 共1999兲.
proach the same bulk value ␣ 1 ␣ 2 ⫹ ␣ 22 / ␣ 21 ⫹4 ␣ 1 ␣ 2 ⫹3 ␣ 22 . 5
B. I. Yakobson, C. J. Brabec, and J. Bernholc, Phys. Rev. Lett. 76, 2511
This is consistent with the bulk material properties of cubic 共1996兲.
materials, i.e., the bulk values of Poisson’s ratios ␯ xy and ␯ xz 6
C. Q. Ru, Phys. Rev. B 62, 9973 共2000兲.
are identical for cubic materials.11 It is interesting to note that
7
E. B. Tadmor, M. Oritz, and R. Philips, Philos. Mag. A 73, 1529 共1996兲.
8
P. Zhang, Y. Huang, P. H. Geubelle, P. A. Kevin, and K. C. Hwang, Int. J.
Poisson’s ratio ␯ xy decreases with the increase of the atom Solids Struct. 39, 3893 共2002兲.
layer number while ␯ xz exhibits the opposite behavior. A 9
A. K. Ghatak and L. S. Kothari, An Introduction to Lattice Dynamics
maximum change of 75% from its bulk value is observed in 共Addison-Wesley, Reading, MA, 1972兲, pp. 76 –111.
10
A. Askar, Lattice Dynamics Foundations of Continuum Theories 共World
␯ xy . Scientific, Singapore, 1984兲.
The result of this study indicates that, at nanoscales, 11
J. P. Hirth and J. Lothe, Theory of Dislocations, 2nd ed. 共Wiley, New York,
elastic moduli of materials are size dependent. The Young’s 1982兲.

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