Journal of the Korean Physical Society, Vol. 38, No. 6, June 2001, pp.

695∼700

Molecular Dynamics Simulation Study of the Mechanical

Properties of Rectangular Cu Nanowires

Jeong-Won Kang∗ and Ho-Jung Hwang

Department of Electronic Engineering, Chung-Ang University, Seoul 156-756

(Received 30 November 2000)

We investigate the mechanical properties for elongation and shear of Cu nanowires. As the
stretch velocity increased, the strains occurring the first yield and the rupture decrease, the period
of yielding gets shorter, and the magnitude of force relaxation decreases. The first yield and the
rupture at the high stretch velocity occur faster than those at low stretch velocity, and the period
of yielding and the magnitudes of force relaxation at high stretch velocity are less than those at
low stretch velocity. Before the first yielding, nanowires preserve the elastic stages, and after that,
the elongation deformation proceeds to alternate quasi-elastic and yielding stages. The deformation
preferentially takes place by slips in {111} planes. In the cases of thick nanowires, the centers layers
of the original {100} nanowire change to and remain in {111} planes because long and energetic
relaxation processes for an atomic rearrangement is necessary. Homogeneous slip occurs in the shear
processes of thin Cu {100} nanowire with high stretch velocity.

I. INTRODUCTION the fracture mechanism of Cu nanowires.

The properties of condensed systems with nanometer
dimensions can be rather different from those of the bulk.
The effects and the properties of reduced size and di-
mensionality have been investigated actively in the past
decade [1]. The continuing miniaturization of electronic
devices and nanoscale measurement systems has stim-
ulated an interest in nanometer-scale materials such as
nanowires and point contacts. Metallic nanowires have
received considerable attention in relation to wiring in
nanometer-scale integrated circuits or the future and for
tips of scanning tunneling microscope (STM) and atomic
force microscope (AFM) operation under nanoscale tip-
sample interactions [2-19]. It is important to understand
the mechanical properties of metallic nanowires to uti-
lize them in circuits and in nanoscale tips of STM and
AFM. Most authors have investigated and simulated Au
nanowires [2-5,11-15]. Copper is being re-evaluated as
a material for wire bonding because of the emergence
of Cu metallization on wafers [20]. Therefore, it is im-
portant to investigate the mechanical properties of Cu
nanowires. Mehrez and Ciraci investigated the yielding
and fracturing mechanisms of Cu nanowires as a func-
tion of the stretch velocities by using classical molecular
dynamics simulation [19]. However, since they investi-
gated only elongations of Cu nanowires and used narrow
Cu nanowire with 5 atomic layers, each of which had 12
or 13 atoms, their work was not enough to understand
∗
E-mail: kok@semilab3.ee.cau.ac.kr
In this work, we study the mechanical properties of
Cu nanowires by means of molecular dynamics meth-
ods. The yielding and the fracturing mechanisms of Cu
nanowires, which are elongated and sheared by an exter-
nal agent, are investigated.
II. SIMULATION PROCEDURE
We consider nanowires cut from bulk Cu, and Fig.
1 shows the simulation structure. The wires have two
ends, which are connected by a neck, which consists of
ten or twenty atomic layers perpendicular to the wire
axis [001] and is put between the top and bottom lay-
ers. Each atomic layer includes 18 or 50 atoms. The
bottom and the top layers are labeled as B and T, re-
spectively. The atoms in those layers are fixed during
simulations. The layers labeled as N are nanowire re-
gions. In a previous study on Au nanowires, Tanimori
and Shimamura [11] applied a Monte Carlo simulation
to the atoms in region N. In this work, we applied the
steepest descent and classical molecular dynamics meth-
ods for the atoms in region N. The code for molecular
dynamics simulation is the same as that of our previous
works [21]. For Cu, we used the potential function of sec-
ond moment approximation of the tight binding scheme
[22, 23]. We simulated the elongation and the shear of
the Cu nanowires. We calculated atomic rearrangements
with stretch. The initial atomic arrangement in the wire
was relaxed to a thermal equilibrium arrangement.

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Fig. 1. Simulated Cu nanowire structure: (a) the side view
and (b) top view. The bottom and the top layers are labeled
B and T, respectively. The atoms in these layers are fixed
during simulations. The layers labeled by N are nanowire
regions. Atoms in region N are subjected to molecular dy-
namics method.
In elongation, the distance between the top and the
bottom layers was slightly stretched. After that, the
atomic arrangement in the stretched wire was relaxed
again. Such stretching and relaxation were repeated. In
this work, the stretching velocities (vs ) are 0.5 and 0.05
m/s. However, the STM experiments have been carried
out with a characteristic strain rate or tip retraction ve-
locity in the range of 10−10 m/s. It takes a very long time
to simulate stretch velocities of STM experiments by us-
ing present computers. Sutton [24] has questioned this
dramatic difference between experiment and MD simu-
lation. Mehrez and Ciraci [19] explained that in spite
of this dramatic difference, it appeared that simulations
carried out with relatively higher speed could reveal the
main features of the atomic rearrangements. If the dra-
matic difference of stretching velocities between MD sim-
ulations and STM experiments are considered, MD re-
sults using steepest descent method can be considered as
corresponding to cases of very low stretch velocity.
In this work, the top layers are displaced along the
Journal of the Korean Physical Society, Vol. 38, No. 6, June 2001
Fig. 2. Cu nanowire was composed of 10 atomic layer,
each of which had 18 atoms. A stable atomic configuration
was calculated by using the steepest descent method. (a) The
variation of tensile force with the elongation along the z-axis
for a Cu nanowire. (b) Atomic arrangements at points A-D
in Fig. 2(a). The arrow denotes the slip direction.
[001] direction in increments of ∆z. The relaxation pro-
cess is realized in NMD steps with MD time step, ∆t.
In every time step, Newton’s equation is solved to find
the new positions of the atoms. Therefore, the stretching
velocity (vs ) is calculated by ∆z/(NM D × ∆t). In this
work, ∆z is 10−11 m and ∆t is 10−15 s. In shear, the
top layer is displaced in the [100] direction with an in-
crement, ∆z. After that, the atomic arrangement in the
nanowires is relaxed by using the steepest descent and
classical molecular dynamics methods. The shear veloc-
ity is 1 m/s. Such displacement and relaxation are re-
peated. We have the simulated elongation and the shear
at 300 K. The tensile and the shear forces that corre-
sponds to the force exerted by the pulling agent to the
wire is the attractive force between the top layer region
and the nanowire region and is calculated after relax-
ation.
III. SIMULTAION RESULTS
In this section, we present the results of the simula-
Molecular Dynamics Simulation Study of the Mechanical Properties of · · · – Jeong-Won Kang and Ho-Jung Hwang
Fig. 3. Cu nanowire was composed of 10 atomic layer,
each of which had 18 atoms. The variations of stress with
strain by using stretch velocities, vs , of (a) 0.5 m/s and (b)
0.05 m/s and by using (c) the steepest descent method. The
arrows indicate the rupture points.
tions of the Cu nanowires. Figure 1(a) shows the varia-
tion of tensile force with strain. Figure 2(b) shows a sta-
ble atomic configuration at the point A-D in Fig. 2(a).
The Cu nanowire was composed of 10 atomic layer, each
of which has 18 atoms. A stable atomic configuration af-
ter stretch was calculated by using the steepest descent
method. At point A, the number of atomic layers is
still ten, and the wire elongates uniformly. The point
A is in elastic range. When the strain (∆L/L) is 0.133
(the stretch is 2.4 Å), the first yield occurs [point B in
Fig. 2]. The first yield corresponds to an abrupt slip-
ping event on the {111} plane. The arrow in Fig. 2(b)
denotes the slip direction. The slip caused by an ex-
ternal force preferentially occurs when the least amount
of energy is consumed. This condition is fulfilled when
the slip planes are closely packed, as the {111} planes in
FCC materials. The slip directions which are energet-
ically most preferred are the closely packed directions
(h110i in FCC) in which the distance between atoms
(the Burgers vector) is smallest. FCC materials pos-
sess four closely packed {111} planes and three closely
packed h110i directions for each plane, which yields a to-
tal of 12 slip systems [25]. The Cu nanowires reformed
the {111} structure after the first yielding. When the
strain is 0.752 (the stretch is 13.8 Å), rupture occurs
[point D in Fig. 2]. After the first yielding, the elonga-
tion deformation proceeds alternating quasi-elastic and
yielding stages. Whenever yielding occurs, atomic struc-
ture is disordered, the original stacking sequence is de-
formed, the neck get narrowed more and more, and the
tensile force decreases abruptly. The magnitude of force
relaxation (the decrease of the tensile force) at the first
yield is 3.26 nN in this work. This value is in agreement
with previous results [4,8,9,19]. At the other yields, ex-
cept the first yield, the magnitude of force relaxation is
below 1 nN .
Next, we examine the variations of the yielding and
the fracturing of Cu nanowires with the stretch veloci-
ties. Figure 3 shows the variations of tensile force with
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Fig. 4. Cu nanowire was composed of 20 atomic layer,
each of which had 50 atoms. A stable atomic configuration
was calculated by using the steepest descent method. (a) The
variation of the tensile force with elongation along the z-axis
for a Cu nanowire. (b) Atomic arrangements at the points
A-D in Fig. 4(a). The arrow denotes the slip direction.
the stretch velocity. In Fig. 3, it is shown that the
dramatic difference of the stretch velocity between MD
simulation and STM experiments affects the first yield
occurrence, force relaxation, and period of yielding. As
the stretch velocity increases, the strain causing the first
yield decreases, the period of yielding is shortened, the
strain causing the rupture decreases, and the magnitudes
of the force relaxation decreases. In the cases of high
stretch velocity, the time for full relaxation is insuffi-
cient. Therefore, first yield and rupture occur faster at
high stretch velocity than at low stretch velocity, and the
period of yielding and the magnitudes of force relaxation
at high stretch velocity are less than those at low stretch
velocity. In Fig. 3, the average first yield and rupture
occur at a strain of 0.13 and at a strain of 0.69, respec-
tively. In a previous study using the embedded atom
model potential [19], when the stretch velocity was 0.004
m/s, the approximated first yield and rupture occurred
at a strain of 0.15 and at a strain of 0.61, respectively.
Next, we simulated a larger Cu nanowire. The Cu
nanowire was composed of 20 atomic layer, each of which
had 50 atoms. Figure 4(a) shows the variation of the
-698-
Fig. 5. Cu nanowire was composed of 10 atomic layer,
each of which had 18 atoms. A stable atomic configuration
was calculated by using the steepest descent method. (a) The
variation of shear force with the stretch along the x-axis for
a Cu nanowire. (b) Atomic arrangements at the points A-D
in Fig. 5(a). The arrows denote the slip directions.
tensile force with strain. Figure 4(b) shows a stable
atomic configuration at points A-D in Fig. 4(a). A
stable atomic configuration was calculated by using the
steepest descent method. Each force relaxation corre-
sponds to an atomic rearrangement in the nanowire. At
point A, the number of atomic layers is still twenty, and
the wire elongates uniformly. The point A is in the elas-
tic range. When the strain is 0.1798 (stretch is 6.5 Å),
the first yield occurs [point B in Fig. 4]. Figure 4 shows
almost the same results as Fig. 2; the elongation defor-
mation proceeds alternating elastic and yielding stages,
and the yields correspond to abrupt slipping events on
the {111} planes. As the Cu nanowire elongates, sev-
eral atoms move at a time on the {111} plane; then, slip
events and yielding occur. As yielding occurs, the num-
ber of {111} planes increases. Consequently, the num-
ber of atomic layer increases. The arrow in Fig. 3(b)
indicates the slip direction. When an atomic configura-
tion after the third yield is at point C in Fig. 4, the
center region of the nanowire, which is originally {100}
planes, becomes {111} planes. After the center layers
of the Cu nanowire transform {100} planes into {111}
planes, the period of yielding in the {111} structure is
longer than that in the 100 structure. The reason is
that the {111} planes of Cu are closely packed and have
Journal of the Korean Physical Society, Vol. 38, No. 6, June 2001
Fig. 6. Cu nanowire was composed of 10 atomic layer, each
of which had 18 atoms. The shear velocity is 1 m/s. (a) The
variation of the shear force with the stretch along the x-axis
for a Cu nanowire. (b) Atomic arrangements at the points
A-D in Fig. 5(a). The arrows denote the slip directions.
the lowest cohesive energy. While in the case of Fig.
2, the Cu nanowire regained the {100} structure after
yielding, in this nanowire case, the nanowire remained
kept the {111} planes after yielding. This difference is
induced by the diameter of the nanowire. Short relax-
ation processes in the cases of small diameter nanowires
achieve atomic rearrangement. However, in the cases of
large diameter nanowires, lengthy and highly energetic
relaxation processes for an atomic rearrangement is nec-
essary. Since the previous simulations [2,3,11,15,19] used
very small and narrow metallic nanowires or the original
{111} nanowires, they could not reveal the structural
transformation of the metallic nanowire from a {100} to
a {111} structure. As the nanowire elongates, the neck
diameters of the wire decrease. It has been well known
that the structure transformation and neck narrowing of
a nanowire can change the conductance.
Figures 5 and 6 show the variations of the shear stress
along the [100] direction, the total stress, and the atomic
configurations of the points A-D with strain for a Cu
nanowire. The Cu nanowire structure is same as that
for the cases of Figs. 2 and 3. Figures 5 and 6 show the
result obtained by using the steepest descent method and
the result using the constant temperature molecular dy-
namics simulation, respectively. The total stresses start
at 2.5 nN because of the original stresses in the [001] di-
Molecular Dynamics Simulation Study of the Mechanical Properties of · · · – Jeong-Won Kang and Ho-Jung Hwang
Fig. 7. Variations of total potential energy in the cases of
Figs. 5 and 6.
rection, Fz . However, as shear stretch proceeds, the total
stress decreases. The shear deformation also proceeds in
alternating quasi-elastic and yielding stages. As shear
stretch increases, atomic structure becomes disordered,
and the original stacking sequence is deformed. At yield-
ing, the tensile force decreases abruptly. During shear
stretch, nanowire remains in the {100} structure, except
when temporary states such as {111} planes are found
during atomic rearrangement. The number of atomic
layers in the Cu nanowire remains at ten. No reduction
in the number of atomic layer was found in this work as
was found in a previous simulation study for the shear
in Au nanowires [11]. This has to be investigated farther
in a future study. In Figs. 5(b) and 6(b), the slips oc-
curred on the h110i direction, except at the first yield.
During the first yield, the slip is homogeneous at point
A in Fig. 6(b). Sorensen et al . [16] found that homoge-
neous slips occurred for elongation processes of Au {110}
nanowires with small diameters. In this work, we found
that homogeneous slips occur in the shear processes of
thin Cu {100} nanowires with high stretch velocities. At
point B in Fig. 6, we can see that a slip has occurred in
the [101̄] direction on the {111} plane and that this slip
mechanism is a dislocation glide. Temporary states with
{111} planes were found during structure rearrangement
before yielding, and slips occurred on the h110i direc-
tions. After that, Cu nanowire swiftly rearranged in the
{100} plane to the original structure. Figure 7 shows the
total potential energy variations with shear stretch. At
the point of yielding, the total potential energy abruptly
decreases, and this shows that Cu nanowires swiftly re-
arrange in {100} planes.
IV. SUMMARY
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We have investigated the mechanical properties with
elongation and shear of Cu nanowires. As the stretch
velocity increases, the strain causing the first yield de-
creases, the period of yielding shortens, the strain caus-
ing the rupture decreases, and the magnitudes of force
relaxation decreases. The first yield and the rupture
at high stretch velocity occur faster than those at low
stretch velocity, and the period of yielding and the mag-
nitudes of force relaxation for high stretch velocity are
less than those at low stretch velocity. Before the first
yielding, nanowires preserve the elastic stage, and after
that, the elongation deformation proceeds in alternat-
ing quasi-elastic and yielding stages. For relatively thick
nanowires, the deformation preferentially takes place by
slips in {111} planes. In the cases of the large diameter
nanowires, {111} planes formed by yielding remain be-
cause lengthy and energetic relaxation processes for an
atomic rearrangement from {111} to {100} planes are
necessary. Homogeneous slips occur in the shear pro-
cesses of thin Cu {100} nanowires with high stretch ve-
locites.
The present simulation study shows some of yielding
and fracturing mechanisms for Cu nanowires. For the
metallic nanowires and nanocontacts discussed in this
work, several research opportunities open up. Further
research will, therefore, include more detailed effects of
size, shape, and crystal orientation of nanowires and will
deal with screwed stresses, compression, shear velocity
direction, etc.
ACKNOWLEDGMENTS
This work is supported by the Ministry of Informa-
tion and Communication fo Korea (“Support Project of
University Information Technology Research Center” su-
pervised by IITA).
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