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International Journal of Mechanical Sciences

journal homepage: www.elsevier.com/locate/ijmecsci

Deformation mechanisms in composite nano-layered metallic and

nanowire structures
I.N. Mastorakos , N. Abdolrahim, H.M. Zbib
School of Mechanical and Materials Engineering, Washington State University, Pullman, WA 99164, USA

a r t i c l e in fo abstract

Article history: Using molecular dynamics simulations, the deformation behavior of two types of nanocomposite
Received 26 July 2009 metallic materials (nano-layered thin films and composite nanowires) is investigated and compared
Received in revised form with that of the bulk materials. The first structure is a hybrid nano-layered metallic composite formed
9 September 2009
by alternating layers of Cu, Ni, Cu, and Nb layers. The nanocomposite has a pre-existing dislocation
Accepted 24 September 2009
structure inside it, generated by initially loading a perfect structure to a high strain to nucleate
dislocations, then completely unloading it, and loading it again. Four different structures are considered
Keywords: all having the same Cu and Ni layers thickness and varying Nb thickness. Comparison of the
Nano-layered metallic composites deformation behavior between the different structures revealed that the addition of Nb layer makes the
Coherency stress
material stronger. However, this behavior has a critical limit below which the strength of the material
Nanowire
decreases. This is attributed to the extended shearing of the interface that results from the accumulation
Molecular dynamics
of dislocations in the Cu/Nb interface. The second structure discussed is a composite nanowire made of
a Ni layer sandwiched between two Cu layers. We show that the natural development of coherency
stresses at the interfaces between the two layers increases the ability of the wire to deform by a
twinning process under tensile loading. This process results in the reorientation of the composite
nanowire that, under unloading, forces the nanowire to completely recover the straining, leading to a
pronounced pseudoelastic behavior.
& 2009 Elsevier Ltd. All rights reserved.

1. Introduction at the nanoscale. The two-dimensional structures can be either

Nanocomposites are defined as either a type of multi-phase
solid materials where at least one of the phases has dimensions
less than 100 nm, or structures made out of different components
of the same phase that have nanoscale dimensions [1]. This
definition includes metallic, polymeric, and ceramic materials, as
well as porous media, colloids, and gels. The nanocomposites have
superior mechanical, electrical, thermal, and optical properties,
compared with that of bulk materials (e.g. materials without
components or phases at the nanoscale). In the present work, two
types of nanocomposites are investigated: (a) two-dimensional
structures like nano-layered metallic composites and, (b) one-
dimensional structures like nanowires. The distinction between
one-and two–dimensional structures comes from their dominant
dimensions. One-dimensional structures have one dimension
much larger than the other two (in the case of nanowires their
length). Two-dimensional structures have two dimensions larger
than the other one (in the case of nano-layered metallic
composites their interface). The one-dimensional structures are
single-phase materials with their components having dimensions
 Corresponding author.
E-mail address: mastorakos@wsu.edu (I.N. Mastorakos).
single-phase (e.g. coherent Cu/Ni systems [2]) or multi-phase
(e.g. incoherent Cu/Nb systems [3]) materials with nanoscale
dimensions. In the present work a case that combines both
coherent and incoherent systems will be discussed.
1.1. Nano-layered metallic composites
Advances in material processing using vapor and electrodeposi-
tion made possible the building of laminates with individual layer
thicknesses on the order of nanometers (called nanolaminates).
Experimental work has shown that nanolaminates are very strong
structures with their strength continuing to increase in the
submicron and nanometer layer thickness regime, although not in
accordance with the Hall–Petch strength dependence on thickness
[4–7]. Of particular interest is a special class of metallic nanocom-
posite materials that have nanoscale repeat distances between the
different phases that make up the material [8–11]. These materials
are referred to as nano-layered metallic composites (NLM) and have
shown to exhibit high yield strengths, high ductility [6,12,13],
morphological stability [14], and radiation damage resistance [15],
making them uniquely multifunctional materials. Furthermore,
experimental studies of the fatigue behavior of NLM composites
showed that they exhibit unusually high fatigue resistance [16].

0020-7403/$ - see front matter & 2009 Elsevier Ltd. All rights reserved.
doi:10.1016/j.ijmecsci.2009.09.034

Please cite this article as: Mastorakos IN, et al., Deformation mechanisms in composite nano-layered metallic and nanowire structures
(2009), doi:10.1016/j.ijmecsci.2009.09.034
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Free-standing cantilever beams made of Cu/Nb incoherent system
were found to have an order of magnitude increase in the number of
cycles to failure over that of any of the individual constituents in
bulk form [16]. A similar trend was also observed in the case of the
Cu/Ni coherent system [17]. Different from fatigue failure of bulk
and micro-sized specimens, nanoscale specimens do not show signs
of PSB or cell structure formation upon fatigue failure, indicating
fundamentally different failure mechanisms that are yet to be fully
understood and that are expected to be different for the two types
of systems. These findings are significant and warrant further in-
depth investigation.
These observations indicate that fundamentally different dis-
location mechanisms control the behavior of NLM composites in the
nanoscale regime. Furthermore, experimental results show that the
strengthening effect saturates and, depending on the metal system,
might also reverse at layer thicknesses on the order of a few
nanometers, with peak strength levels as high as 1/3–1/2 the
theoretical strength of defect free crystals. Ultimate saturation of
the strengthening effect is associated with overcoming of the
intrinsic strength of the interface as a barrier to dislocation
propagation; hence, the loss of confinement and spread of plasticity.
Based on the physics of interface strengthening, NLM compo-
sites can be classified into three types: coherent [18], incoherent
[19], and hybrid systems [20]. In coherent systems, the two metals
have the same crystal structure and are epitaxially oriented so
that slip vectors and planes are continuous at the interface
(a typical configuration is the cube-on-cube fcc/fcc Cu/Ni multi-
layer composites). In such systems the two layers are constrained
so that no misfit dislocations can form to relax the residual
stresses due to lattice mismatch, resulting in the development of
high stresses along the interface (coherency).
In incoherent systems, slip systems are not continuous due to
differences in lattice structure and/or large lattice parameter
mismatch, e.g., the fcc/bcc Cu/Nb system with Kurdjumov–Sachs
orientation. While incoherent systems are generally stronger,
coherent systems are more ductile. The strength in coherent
systems is limited by the ultimate breakdown of interface as slip
barrier and the transmission of dislocations across the interfaces
as opposed to staying confined in their respective layers [5].
Incoherent interfaces are opaque to dislocations and act to trap
them, which in turn lead to shearing of the interface. In the limit
of its ability to absorb matrix dislocations, an incoherent interface
cracks, leading to brittle-type failure.
Hybrid systems are a new type of systems and consist of both
coherent and incoherent interfaces. These systems form a
trimetallic NLM composite consisting of two layers of fcc
materials (Cu and Ni) and one layer of bcc (Nb), thus combining
the advantages of both coherent and incoherent systems. The
resulting material is stronger than the fcc/fcc and more ductile
than the fcc/bcc system. This behavior is attributed to the
presence of a combination of coherent and incoherent interfaces
inside the material. Studies of hybrid systems have just started
and a large amount of work needs to be done in order to
fundamentally understand their deformation behavior. Never-
theless, the first results using molecular and dislocation dynamics
show the high potential of composite coherent/incoherent hybrid
systems for increasing the toughness of NLM composites [20,21].
In the present work the influence of incoherent interface and layer
thickness on the strength of hybrid Cu/Ni/Cu/Nb system is
considered and discussed.
1.2. Nanowires
Nanowires are among the most important nanometer materi-
als [22,23] that are expected to play a critical role in future
Please cite this article as: Mastorakos IN, et al., Deformation mechanisms in composite nano-layered metallic and nanowire structures
(2009), doi:10.1016/j.ijmecsci.2009.09.034
electronic, optical, and nanoelectromechanical devices. Nanowires
are typically single crystalline, highly anisotropic and semicon-
ducting, insulating or metallic nanostructures that result from
rapid growth along one direction. Their cross-section is uniform
and much smaller than their length. They are typically cylindrical,
hexagonal, square, or triangular in cross-section. Nanowires can
be predictably synthesized with many key parameters (chemical
composition, diameter, length, doping, growth direction, and
surface orientation) controlled during growth [24–26]. Such
controls can enable a wide range of devices and integration
strategies to be pursued.
In recent years, the mechanical behavior of nanowires has been
studied by molecular dynamics (MD) simulations [27–30] as well
as first-principle method based on density functional theory (DFT)
[31,32]. In the case of single crystal metallic nanowires made of
Cu, Ni, and Au, when the cross-sectional area is smaller than a
critical value, the wires can completely recover from severe
deformations, up to 50% strains, in a very short response time (on
the order of tens of picoseconds) without inducing residual
deformation [33–38]. As indicated in the literature [39,40], this
behavior is associated with the surface energy of the particular
material and is very important in the area of self-healing
materials, used as sensors for bioengineering applications and
microelectronics. However, since only nanowires with very small
feature sizes (cross-sectional areas varying from 2.25 to 4 nm2)
exhibit this behavior, the manufacturing process as well as
measurements of mechanical properties are difficult tasks. There-
fore, the ability to extend the size range is crucial for practical
applications.
The unique properties of one-dimensional nanowires are
primarily derived from their size scale. While many applications
are linked to electrical or optical performance, nanowires also
exhibit unique pseudoelastic behavior. The driving force for this
behavior is a compressive stress induced by the surface energy as
observed in experiments and atomistic simulations for Cu, Ni, and
Au nanowires and nanofilms [27–30,36,37,41–43]. The magnitude
of this compressive stress, for the case of rectangular cross-section
nanowires, is proportional to the compressive surface stress and
nanowire width, and inversely proportional to the cross-sectional
area [43]. Therefore, as the wire size decreases, compressive stress
increases and at the nanoscale becomes very high (e.g. as high as
3.85 GPa for a 1.45  1.45 nm2 cross-section Cu nanowires). This
compressive stress is sufficient to initiate a recovering process
through the formation and propagation of twin boundaries.
Nevertheless, the pseudoelastic behavior occurs only above a
size-dependent critical temperature Tcr. For a given wire size if the
unloading takes place at temperatures below Tcr, the reversible
behavior does not occur, leaving the question as to why the
temperature is important for the pseudoelastic process. The
answer is related to both energetic barrier and the driving force.
During the loading process, deformation is initiated by the
nucleation of partial dislocations at the surface, which leads to
the formation of high energy mobile twin boundaries. Subse-
quently, these boundaries propagate throughout the length of the
nanowire, resulting in reorientation of the wire. Upon unloading,
for the nanowires to recover, the process may be reversed by
overcoming the energy barrier for reorientation. Thermal energy
can provide the necessary energy for overcoming the barrier. As
the wire size increases, the surface induced compressive stress s
decreases and, above a critical size, can no longer activate the
recovering process. Therefore higher temperatures or external
compressive stresses are needed to initiate the reverse process.
This size and temperature dependences are frequently observed in
experiments as well as in atomistic simulations [36,44].
The energy barrier that must be overcome for complete
recovery to occur is closely related to the unstable stacking fault
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energy. Hence, the size-dependent Tcr varies from material to
material. For example, Cu nanowires with cross-sections between
1.3  1.3 and 2.5  2.5 nm2 exhibit pseudoelastic behavior with Tcr
ranging from 10 to 400 K. In contrast, the Tcr for Ni nanowires of
the same size range approaches a significant fraction of the
melting point. Alternatively, Ni wires with defects exhibit
pseudoelastic behavior due to the higher energies associated with
disorders that facilitate the initiation of twin boundaries. As a
result a thicker nanowire that can exhibit pseudoelastic behavior
at a temperature lower than Tcr is possible. However, the presence
of defects affects the stress–strain response and reduces the
ability of the nanowire to recover. Therefore an alternative
mechanism is needed in order to increase the nanowire thickness
while achieving pseudoelasticity at constant temperature.
This mechanism is connected to the development of coherency
stresses along the fcc/fcc interface [5,7,45]. In particular, earlier
work [46] showed that by introducing coherency stresses in
nanowires, intrinsic stresses can be increased while keeping the
temperature constant; therefore nanowires with cross-sectional
areas larger than the critical value can reorient and thus exhibit
pseudoelastic properties. The coherency stresses along the inter-
face are tensile in Ni and compressive in Cu and they extend over
the whole thickness of the layer. Therefore, by creating a
composite nanowire, made of a Ni layer sandwiched between
two Cu layers, coherency stresses would be added to the already
existing surface stresses, thus providing an additional driving
force and thereby causing the nanowire to exhibit pseudoelastic
behavior at cross-sectional areas larger than the critical value. In
this paper we present new results that show that pseudoelastic
behavior can be achieved in composite Cu/Ni nanowires even at
thickness larger than the critical limit.
The structure of this paper is as following: In Section 2,
molecular dynamics is used to study the deformation behavior of
Cu/Ni/Cu/Nb hybrid systems under biaxial loading as well as the
effect of thickness of the Nb layer on strength of the structure. In
Section 3 molecular dynamics simulations of deformation of
composite nanowires are presented, and their pseudoelastic
behavior is analyzed. Finally, the conclusions from this work are
presented in Section 4.
2. Deformation behavior of hybrid NLM systems
In this section we examine the mechanical behavior and the
effect of layer thickness of the hybrid composite system
comprised of both coherent (Cu/Ni) and incoherent interfaces
(Cu/Nb and Ni/Nb). The hybrid system forms a trimetallic NLM
composite consisting of three consecutive layers of fcc materials
(Cu, Ni, and Cu) following by one layer of bcc material (Nb). The
mechanical behavior of this system is evaluated by employing
molecular dynamic simulations using potentials based on the
embedded atom method(EAM) theory. The potentials used to
describe the energetics of atomic interactions between Cu, Ni, and
Nb are of the type given in Refs. [47–52]. Fully periodic boundary
conditions are used in all cases, and the temperature of the
structures is kept constant at 1 K using a Nose/Hoover tempera-
ture thermostat [53].
The orientations of both Cu/Ni and Cu/Nb layers used are in
accordance with that reported in the literature for those types of
systems [3,45,54]. In the coherent Cu/Ni type of layers both Cu
and Ni have the same cube-on-cube orientation, with the x-axis
being along /11 0S direction, and the y- and z-axes along /11̄1S
and /1̄1 2S directions respectively. The interface plane is parallel
to x–z plane. For the case of the incoherent Cu/Nb type of layer,
the structure is oriented in a Kurdjumov–Sachs (KS) crystal-
lographic orientation corresponding to {111}CuJ{11 0}NbJ inter-
Please cite this article as: Mastorakos IN, et al., Deformation mechanisms in composite nano-layered metallic and nanowire structures
(2009), doi:10.1016/j.ijmecsci.2009.09.034
3
Fig. 1. Crystallographic orientations of Cu, Ni, and Nb planes used in this work.
face plane and /11 0SCuJ/111SNb in the interface plane. The
geometry of the configuration is shown in Fig. 1.
When creating structures with coherent interface, because of
lattice mismatch between Cu and Ni, coherency strains naturally
develop in both layers [5,18]. The coherency strains are
ex = ez =0.0122 and ey = 0.01487 for the Ni layer and ex = ez = 0.0144
and ey =0.01979 for the Cu layer. These strains are very large and
result in the development of high coherency stresses of about
2.38 GPa (tensile) in the Ni and 2.38 GPa (compressive) in the Cu
layer, for a different (x: /10 1̄S, y: /0 1̄0S, z: /10 1S) lattice
orientation [18]. In our simulations, for the particular lattice
orientation we use the coherency stresses are slightly higher than
previously reported; about 2.8 and 2.8 GPa for the Ni and Cu
layers, respectively. On the other hand, for the case of the incoherent
interface, the fcc/bcc interface does not generate coherency stresses
inside the materials. Therefore, in order to form the hybrid
structure, the Cu/Ni type of layers were created first and the
coherency strains described above were applied in order to make
the coherent interfaces. Then, the Nb layer was positioned on the
top without applying any strain in order to produce the incoherent
interface. By following this method we ensured the absence of large
strains in the Nb layer, which might create residual stresses.
Nevertheless, and although the size of the Cu/Ni layer was chosen in
such a way so to minimize the stresses inside the Nb layer, a small
residual strain remained in the structure due to the high lattice
mismatch between Cu and Nb. This residual strain leads to the
development of small stresses of about 0.02 GPa (compressive)
inside the Nb layer and 0.02 GPa (tensile) inside the Cu and Ni
layers.
Next, the structure was loaded equi-biaxially with a constant
strain rate of 109 s 1. The biaxial loading was chosen because it
represents a loading condition that corresponds to applications
such as coatings on pressure vessels. The biaxial loading was
applied by displacing the x- and z-sides of the structure at a
constant rate. Between two consecutive displacements, the
structure was allowed to relax for 1 ps of time. The loading was
then continued until a final strain of 5% was achieved. This strain
level is necessary in order to ensure that dislocations will nucleate
inside the Cu and Ni layers but not inside the Nb layer, which has
no dislocations. We then relaxed the structure by removing the
load, leaving it with a residual dislocation distribution, as shown
in Fig. 2. This process produces a structure similar to that found
experimentally, where prior to mechanical testing most NLM
composites have a significant pre-existing dislocation density.
From the biaxial loading simulations, the stress components in
both x and z directions are obtained. Then, the von Misses
(effective) stress and effective strain are calculated using standard
definitions [55]. The use of effective stress and strain allows us,
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Fig. 2. Initial configuration of a Cu/Ni/Cu/Nb NMMC with Nb being on the top. The
structure is coloring according to the shear strain. The thickness of all layers is
5 nm. Notice the absence of dislocations inside the Nb layer compared with the Cu
and Ni layers.

without lose of generality, to discuss the results using a single

universal curve (Fig. 3a).
The relaxed structures containing dislocations are loaded again
using the same method of biaxial loading described above. The
loading is continued until the total effective strain becomes higher
than 25%. Each individual Cu and Ni layer has the same thickness
of 5 nm, while the Nb layer has varying thicknesses ranging from 2
to 5 nm. The resulting effective stress–strain curves for all cases
are shown in Fig. 3a.
The simulations show that the dislocations behave differently
depending on the layer they belong to. The dislocations inside the
Cu and Ni layers are initially immobile and, as the stress increases,
the first dislocation begins to propagate inside the softer layer
(Cu). The critical average stress for this to occur is about 4.0 GPa
and it is the yield stress of the tri-layer system (calculated using a Fig. 3. (a) Stress–strain curve for four different Nb layer thicknesses. (b) Critical
stress as function of layer thickness. Each point on the curve corresponds to points
0.2% offset strain). Although the dislocations cross the Cu/Ni
A–through/D in (a).
interfaces and move inside both the Cu and Ni layers, they do not
cross the Cu/Nb interface [20]. This leads to hardening of the
material because the Nb layer continues to deform elastically
(e.g. there are no dislocations in the Nb layer to contribute to the
plastic deformation). This is attributed to the fact that there are
0.4907
completely different slip systems in the Nb layer and because the
interface is incoherent. Instead, the core of the dislocation spreads
or dissociates in the interface, resulting in its extended shearing
[14,56] (see Fig. 4a and b). The shearing, in turn, results in an
additional internal force that attracts the dislocation towards the
interface and facilitates its motion inside the Cu layer.
Furthermore, due to the conservation of Burger’s vectors, a new
dislocation reflects from the interface and propagates inside the
Cu layer, enhancing the plastic deformation. The interfacial
shearing, together with the increasing of dislocation density
inside the Cu layer due to the mechanism described above, and
decreasing thickness of the Nb layer, lead to a critical stress
(shown in Fig. 3a with letters A–D for different Nb layer
thicknesses). This average critical stress varies for each case and
depends on the Nb layer thickness. Specifically, as the Nb
thickness decreases from 5 nm, the critical stress increases. This
is shown in Fig. 3b, where the critical stress as a function of Nb 0.002302
layer thickness is plotted. This behavior, for layer thickness larger
than 3 nm, can be explained by a simple rule of mixture. By Fig. 4. Shear strain distribution in the Cu/Nb interface for 2 (a) and 5 nm (b)
thicknesses. The atoms are colored according to their shear strain with the brighter
decreasing the Nb layer thickness, thus decreasing the volume colors characterizing higher shear. The interface that corresponds to the case of the
fraction of Nb, the volume fractions of Cu and Ni dominate and thinner Nb layer shows more intensified shearing. The average shear strain in the
determine the deformation behavior. Since the shear modulus of case of 2 nm is 0.3 while in the case of 5 nm it is a mere 0.05.

Please cite this article as: Mastorakos IN, et al., Deformation mechanisms in composite nano-layered metallic and nanowire structures
(2009), doi:10.1016/j.ijmecsci.2009.09.034
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Nb is less than the moduli of both Cu and Ni, and since all the
three layers are subjected to the same magnitude of strain, the
stress level in the Nb layer is lower than that in both Cu and Ni as
long as the three layers are deforming elastically up to the onset of
yielding (This can easily be shown by plotting the stress–strain
curves for each of the layers). Past the yield point, the plastic
deformations in Cu and Ni layers continue at almost a constant
flow stress while the deformation in the Nb layer remains elastic
with increasing stress, and therefore the tri-layer system exhibits
an overall hardening as can be deduced from Fig. 3a. This behavior
is dominant until the thickness of the Nb layer becomes 2 nm,
when a drop in the critical stress is observed. The reason is that at
a layer thickness of 2 nm the cores of the two interfaces that
define the boundary of the Nb layer overlap, and thus the entire
Nb layer undergoes sever plastic shearing (Fig. 4b) with no
hardening as can be deduced from Fig. 3a. In this case, shearing is
not localized in the interface but extends inside the Nb layer at
about three atomic layers, which correspond to a distance of 6 Å
(for the particular lattice orientation used). Since there are two
Cu/Nb interfaces (on the top and bottom of the layer due to the
periodic boundary conditions), the total thickness of the sheared
region is about 1.2 nm. This is more than half the thickness of the
layer and, if the interaction between the two interfaces is added
because of the cutoff radius used (4.5 Å), the extent of atomic
interactions reach 2.1 nm, higher than the layer thickness of 2 nm,
forcing all atoms of the layer to interact with the interfaces.
Therefore, the entire 2 nm thick Nb layer undergoes high plastic
shear strains, resulting in a drop of critical stress, shown as point
D in Fig. 3b.
Another important consequence of the core dissociation
discussed above is that dislocations cannot cross the Cu/Nb
interface. This means that in order for the Nb layer to deform
plastically a new dislocation should be nucleated inside the Nb
layer or at the interface. For this to happen, very large strains and
stresses are required. In the case of 5 nm Nb layer, this
corresponds to an effective stress of about 6.5 GPa and effective
strain of 0.2 (the maximum stress, which is followed by a drop in
stress as seen in Fig. 3a). This is consistent with other results
found in the literature that report similar stress magnitude and
dislocation behavior in Cu/Nb bi-materials [14]. For the case of
4 nm Nb layer, the average stress at which dislocations start to
propagate is 5.5 Gpa, which is less than that for the 5 nm case, but
this occurs at about the same strain of 0.2. This implies that the
local critical stress inside the Nb layer to nucleate dislocations
remains constant for both layers, since the deformation is elastic
up to that strain. Moreover, and from a simple rule of mixture, the
drop in the average stress is a result of a drop in the load carrying
capacity of the Cu and Ni layers because they are both deforming
plastically with almost constant shear stress. In the case of 3 and
2 nm layers, the plastic shearing of the interfaces, as discussed
above, becomes large enough to accommodate the imposed strain,
and the entire tri-layer system deforms plastically with a slight
decrease in stress as can be deduced from Fig. 3a.
3. Pseudoelastic deformation behavior of composite
nanowires
Typically, pseudoelasticity in fcc nanowires is made possible by
a reversible reorientation between a /0 0 1S high energy orienta-
tion and a /110S lower energy orientation. The driving force for
this reorientation is the reduction in surface energy. The surface
stresses play an important role in this process, since when a critical
cross-sectional area Ac is reached (about 7  7 atomic units at a
temperature of 300 K), the intrinsic surface stresses spontaneously
reorient the wire from its initial /0 0 1S axis to a /110S axis and
Please cite this article as: Mastorakos IN, et al., Deformation mechanisms in composite nano-layered metallic and nanowire structures
(2009), doi:10.1016/j.ijmecsci.2009.09.034
5
{111} surfaces. Subsequently, when loading a /110S nanowire
uniaxially the result is a deformation process that leads to a reverse
reorientation from /110S back to /0 0 1S. If the temperature
during the reverse reorientation remains constant, the new /0 0 1S
wire is unstable under its own surface stresses and, therefore, upon
unloading the nanowire goes through spontaneous reorientation
back to /110S with almost complete recovery, resulting in
pseudoelastic behavior. If the cross-sectional area is higher than
Ac, the new /0 0 1S nanowire remains stable under its own surface
stresses, and will not exhibit pseudoelasticity.
In this section, the deformation behavior of composite nano-
wires is investigated. The composite Cu–Ni nanowire is square in
cross-section and its long axis coincides with x-axis in /110S
orientation. The coherency stresses the z-axis are tensile in the Ni
core and compressive in the outside Cu layers. The length of the
nanowire is 20 nm [28] and the cross-sectional area is
2.4  2.4 nm2; the area is 33% higher than the critical cross-
sectional area Ac for a single nanowire to exhibit pseudoelasticity.
The molecular dynamics simulations were performed using the
embedded atom method (EAM) [57]. Composite Cu/Ni nanowires
were created with surface orientations of /110S, /11̄1S, and
/1̄1 2S, i.e. x, y, and z. The temperature of the structures during all
stages of the simulation (relaxation, loading, unloading) was kept
constant at 10 K using a Nose/Hoover temperature thermostat [53].
Only rectangular nanowires were studied in this work because
nanowires with these external faceted shapes are very common in
the literature [39,40], hence making comparison between the
current results and prior work easier.
Initially the nanowires were relaxed by employing molecular
dynamics simulations in order to bring them in equilibrium. The
relaxation time was 50 ps. The bottom of the wire was kept fixed
on its plane while the top was free to move. The relaxation
stopped when the final strain of the nanowires reached a steady
state. The relaxation shows that there is no crystal reorientation in
the nanowire, suggesting that the choice of low index planes for
the nanowire is a stable shape. Additionally, experimental
evidence of nanowires with similar cross-sections has been
demonstrated in other materials [29].
After the relaxation the nanowire was subjected to a uniaxial
tensile loading by keeping the bottom fixed on the plane and
pulling the top by a constant velocity, thus simulating constant
Fig. 5. Progression of twinning during loading and unloading of the composite
nanowire. (a) Initial state and (b) 3, (c) 10, and (d) 18 ps after the application of the
load, (e) 0.5 and (f) 2 ps after the removal of the load. The nanowire has completely
recovered.
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strain rate loading conditions. The velocity during all the
simulations was kept constant and equal to 0.03 Å ps 1, which
corresponds to a strain rate of about 2  107 s 1. After the desired
strain was achieved, the nanowire was unloaded by simply
releasing the upper end and letting it relax. The duration for the
relaxation of the wire was only a small fraction of the loading
time. The configurations during loading and unloading of the wire
at different times are shown in Fig. 5.
The results show that the thick composite nanowire
(2.4  2.4 nm2 cross-sectional area) exhibits pseudoelastic beha-
vior. During loading the nanowire exhibits crystal reorientation
from the initial /11 0S to a /0 0 1S configuration through the
formation and subsequent propagation of twins. During unload-
ing, the nanowire reorients back to the /11 0S configuration
following the unloading stress–strain path seen in Fig. 6.
The stress–strain curve in Fig. 6a shows the pseudoelastic
behavior upon loading and unloading of a composite Cu/Ni
nanowire with /110S initial configuration. The nanowire seems
highly ductile since most bulk fcc metals usually fail at strains
below 7%. In Fig. 6a, the loading path consists of a linear
deformation stage (0-1) followed by a yield point ‘‘1’’, and an
abrupt stress drop (1-2) followed by slow strain hardening (2-3),
a second linear deformation stage (3-4) with ‘‘4’’ being the second
yield point, and a final stress drop (4-5), which leads to the failure
of the nanowire. This behavior is due to a unique deformation
process. Between ‘‘0’’ and ‘‘1’’, the /110S nanowire undergoes
elastic stretching. Point ‘‘1’’ marks the beginning of the lattice
reorientation process from the original /110S to the new /0 0 1S
configuration (see Fig. 6b). Between ‘‘2’’ and ‘‘3’’ the reorientation
starts to propagate by twinning. At point ‘‘3’’ the lattice has been
completely reoriented into a /10 0S configuration, and a new
elastic stretching starts, which ends at point ‘‘4’’ (second yield
point). Further loading causes the formation and the propagation of
full dislocations that lead to permanent deformation and failure of
the nanowire. If on the other hand the load is removed before point
‘‘3’’, the nanowire reorients back to initial /110S configuration,
exhibiting pseudoelastic behavior as seen in the solid line in Fig. 6a.
The deformation behavior of the composite nanowire is very
similar to that of a single nanowire as described in [44]. However,
the stress at which the propagation of the twin starts is higher in
the case of the composite nanowire (6.2 GPa compared with
5.0 GPa of the single Cu nanowire at the same temperature). The
difference is attributed to the presence of Ni layer in the wire.
The lattice reorientation process described above is the factor
responsible for the pseudoelastic behavior and has been observed
in other simulations [27,28] and experiments [58,59] for single
materials. The reorientation occurs by the propagation of a {111}
twin boundary and is a three-step process: (a) initially a 1/6
/11 2S Shockley partial dislocation is nucleated from one side of
the nanowire (point ‘‘1’’ in Fig. 6a), (b) the partial dislocation
glides on a {111 plane next to the twin boundary, and (c) the
partial dislocation annihilates at the other side. The process is
repeated and at each cycle a new partial dislocation is formed on a
neighboring {111} plane, resulting in the propagation of the twin
boundary along the nanowire. During this process, the wire is
gradually transformed into a new /0 0 1S orientation. During
unloading, the nanowire spontaneously transforms back to the
original /11 0S configuration through a reverse process, resulting
in the pseudoelastic behavior. The driving force for this reorienta-
tion process, as we have already discussed, is the internal
compressive stress induced by the surface stress.
In the case of the composite Cu/Ni nanowire, twinning initiates
at a relatively very high stress (about 5.4 GPa at a strain of 0.05 in
Fig. 6a). The twinning starts at the outer surface of the Cu layer
and propagates inside the nanowire, leading to a very small
softening (at a strain of about 0.6 in Fig. 6a). The higher stress to
initiate the twinning is credited to the coherency stresses that are
compressive in Cu. When the twinning reaches the Cu/Ni interface
it halts, resulting in the hardening of the nanowire. As the stress
continues to increase, the twinning overcomes the interfacial
resistance, leading to the softening of the nanowire (at a strain of
0.07 and a stress of 6.1 GPa in Fig. 6a). Then, the twinning
propagates inside the nanowire under constant stress. When the
load is removed (at a stress of about 0.35) the twinning moves in
the opposite direction and the nanowire recovers completely (part
3-0 in Fig. 6a).
4. Conclusions
In the present work we discussed two types of composite
nanostructures, nano-layered metallic composites and nanowires.

Fig. 6. Stress–strain curves of the 2.4  2.4 nm2 composite Cu/Ni nanowire during loading and unloading. Green (continuous) line shows the stress–strain curve of the
composite nanowire when the unloading started before the second elastic stretching. Red (dashed) line shows the stress–strain curve when the loading continued until the
final failure of the nanowire. (b) Lattice reorientation of the same nanowire at a strain of 0.2, where two different types of orientations are observed.

Please cite this article as: Mastorakos IN, et al., Deformation mechanisms in composite nano-layered metallic and nanowire structures
(2009), doi:10.1016/j.ijmecsci.2009.09.034
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Both structures exhibited superior properties compared with their
bulk counterparts. More specifically, the hybrid system of nano-
layered metallic composites consisting of both coherent and
incoherent interfaces exhibits very high strength that depends on
the incoherent layer thickness and increases as the layer thickness
decreases. Comparison with the single coherent (Cu/Ni) structure
revealed the importance of the incoherent layer since the
presence of a thin (up to 3 nm) Nb layer is enough to strengthen
the material considerably by preventing the unobstructed propa-
gation of dislocations inside the layers. The simulations show that
when the Nb layer thickness is below 3 nm the strength of the
material decreases. This behavior is associated with considerable
shearing of the interface, which in the case of the NLM with the
thinner Nb layer is more intense and leads to weakening of the
nanocomposite. The second type of nanostructure examined was
a composite nanowire formed by a Ni layer sandwiched between
two Cu layers. The composite system exhibited pseudoelastic
behavior at higher thicknesses than the critical for the single
material nanowires. This behavior is attributed to the presence of
coherency stresses, which enhance intrinsic stresses and cause
spontaneous crystallographic reorientation of the nanowires.
Other factors such as different ratios of Ni:Cu thicknesses and
different shapes and geometries may also play critical roles in this
process. The square structure geometry is not critical to this work;
other geometrical structures may also exhibit pseudoelastic
behavior.
Acknowledgement
This work was supported by the Division of Materials Science
and Engineering, Office of Basic Energy Science at the US
Department of Energy under Grant number DE-FG02-07ER4635.
References
[1] Ajayan PM, Schadler LS, Braun PV. Nanocomposite science and technology.
Wiley VCH; 2003.
[2] Kurtz RJ, Hoagland RG, Heinisch Jr HL. Computer simulation of misfit
dislocation mobility in Cu/Ni and Cu/Ag interfaces. Materials Research Society
Symposium Proceedings 2001;634.
[3] Hoagland RG, Hirth JP, Misra A. On the role of weak interfaces in blocking slip
in nanoscale layered composites. Philosophical Magazine 2006;86:3537–58.
[4] Misra A, et al. Disloaction mechanisms and symmetric slip in rolled nano-
scaled metallic multilayers. Acta Materialia 2004;52:2387–94.
[5] Misra A, Hirth JP, Kung H. Single-dislocation-based strengthening mechan-
isms in nanoscale metalic multilayers. Philosophical Magazine A
2002;82:2935–51.
[6] Misra A, Hoagland RG. Effects of elevated temperature annealing on the
structure and hardness of copper/niobium nanolayered films. Journal of
Materials Research 2005;20:2046–54.
[7] Akasheh F, et al. Dislocation dynamics analysis of dislocation intersections in
nanoscale multilayer metallic composites. Journal of Applied Physics
2007;101:084314.
[8] Nastazi M, Parkin D, Gleiter H. Mechanical properties and deformation
behavior of materials having ultra-fine microstructures. Dortrecht: Kluwer;
1993.
[9] Das J, et al. High-strength Zr–Nb–(Cu,Ni,Al) composites with enhanced
plasticity. Applied Physics Letters 2003;82:4690–2.
[10] Thilly L, et al. Plasticity of multiscale nanofilamentary Cu/Nb composite wires
during in situ neutron diffraction: codeformation and size effect. Journal of
Applied Physics 2006;88:191906.
[11] Hirouchi T, Takaki T, Tomita Y. New computational technique for evaluating
deformation of nanocrystalline metal using phase field crystal method. In:
Proceedings of the fourth international conference on multiscale materials
modeling, 2008.
[12] Akasheh F, et al. Interactions between glide dislocations and parallel
interfacial dislocations in nanoscale strained layers. Journal of Applied
Physics 2007;102:034324.
[13] Henager Jr CH, Hoagland RG. A rebound mechanism for misfit dislocation
creation in metallic nanolayers. Scripta Materialia 2004;50:701–5.
[14] Hoagland RG, Kurtz RJ, Henager Jr CH. Slip resistance of interfaces and
the strength of metallic multilayer composites. Scripta Materialia
2004;50:775–9.
Please cite this article as: Mastorakos IN, et al., Deformation mechanisms in composite nano-layered metallic and nanowire structures
(2009), doi:10.1016/j.ijmecsci.2009.09.034
7
[15] Hochbauer T, et al. Influence of interfaces on the storage of ion-implanted He
in multilayered metallic composites. Journal of Applied Physics
2005;98:123516.
[16] Wang YC, Misra A, Hoagland RG. Fatigue properties of nanoscale Cu/Nb
multilayers. Scripta Materialia 2006;54:1593–8.
[17] Stoudt MR, Ricker RE, Cammarata RC. The influence of a multilayered metallic
coating on fatigue crack nucleation. International Journal of Fatigue
2001;23:S215–23.
[18] Hoagland RG, et al. On the strengthening effects of interfaces in multilayer fcc
metallic composites. Philosophical Magazine A 2002;82:643–64.
[19] Misra A, et al. Damage mechanisms in nanolayered metallic composites.
International Journal of Damage Mechanics 2003;12:365.
[20] Mastorakos IN, Zbib HM, Bahr DF. Deformation mechanisms and strength in
metallic nanolaminate composites with coherent and incoherent interfaces.
Applied Physics Letters 2009;94:173114.
[21] Akasheh F, et al. A multiscale framework for modeling heterogeneity and
interfaces in nanoscale metallic multilayered composites. 2009, submitted for
publication.
[22] Lieber CM. The incredible shrinking circuit—Researchers have built nano-
transistors and nanowires. Now they just need to find a way to put them all
together. Scientific American 2001;285:58–64.
[23] Hu J, Odom TW, Lieber CM. Chemistry and physics in one dimension:
synthesis and properties of nanowires and nanotubes. Accounts of Chemical
Research 1999;32:435–45.
[24] Duan XF, Lieber CM. General synthesis of compound semiconductor
nanowires. Advanced Materials 2000;12:298–302.
[25] Cui Y, et al. Doping and electrical transport in silicon nanowires. Journal of
Physical Chemistry B 2000;104:5213–6.
[26] Ross FM. Bringing order to twin-plane defects. Nature Nanotechnology
2009;4:17–8.
[27] Park HS, Gall K, Zimmerman JA. Shape memory and pseudoelasticity in metal
nanowires. Physical Review Letters 2005;95:255504.
[28] Liang W, Zhou M. Pseudoelasticity of single crystalline Cu nanowires through
reversible lattice reorientation. Journal of Engineering Materials and
Technology—Transactions of the ASME 2005;127:423.
[29] Chen DL, Chen TC. Mechanical properties of Au nanowires under uniaxial
tension with high strain-rate by molecular dynamics. Nanotechnology
2005;16:2972–81.
[30] Wen YH, et al. The uniaxial tensile deformation of Ni nanowires: atomic-
scale computer simulations. Physica E 2005;27:113–20.
[31] Jelinek P, et al. First-principles simulations of the stretching and final
breaking of Al nanowires: mechanical properties and electrical conductance.
Physical Review B 2003;68:085403.
[32] da Silva EZ, et al. Theoretical study of the formation, evolution, and breaking
of gold nanowires. Physical Review B 2004;69:115411.
[33] Cao AJ, Wei YG, Mao SX. Deformation mechanisms of face-centered-cubic
metal nanowires with twin boundaries. Applied Physics Letters
2007;90:151909.
[34] Yakobson AI, Brabec CJ, Bernholc J. Nanomechanics of carbon tubes:
instabilities beyond linear response. Physical Review Letters 1996;76:2511–4.
[35] Falvo MR, et al. Bending and buckling of carbon nanotubes under large strain.
Nature 1997;389:582–4.
[36] Kondo Y, Ru Q, Takayanagi K. Thickness induced structural phase transition of
gold nanofilm. Physical Review Letters 1999;82:751–4.
[37] Hasmy A, Medina E. Thickness induced structural transition in suspended fcc
metal nanofilms. Physical Review Letters 2002;88:096103.
[38] Ma F, et al. Spontaneous reorientation of bimetal multilayer nanowires.
Applied Physics Letters 2007;91:253114.
[39] Liang W, Zhou M. Discovery, characterization and modeling of novel shape
memory behaviour of fcc metal nanowires. Philosophical Magazine
2007;87:2191–220.
[40] Leach AM, McDowell M, Gall K. Deformation of top-down and bottom-up
silver nanowires. Advanced Functional Materials 2007;17:43–53.
[41] Kondo Y, Takayanagi K. Gold nanobridge stabilized by surface structure.
Physical Review Letters 1997;79:3455–8.
[42] Diao J, Gall K, Dunn ML. Surface stress driven reorientation of gold nanowires.
Physical Review B 2004;70:075473.
[43] Diao J, Gall K, Dunn ML. Surface-stress-induced phase transformation in
metal nanowires. Nature Materials 2003;2:656–60.
[44] Liang W, Min Z. Atomistic simulations reveal shape memory of fcc metal
nanowires. Physical Review B 2006;73:115409.
[45] Henager Jr CH, Kuntz RJ, Hoagland RG. Interactions of dislocations with
disconnections in fcc metallic nanolayered materials. Philosophical Magazine
2004;84:2277–303.
[46] Mastorakos IN, et al. Pseudoelastic behavior of Cu–Ni composite nanowires.
Applied Physics Letters 2009;94:043104.
[47] Voter AF, Chen SP. Materials Research Society Symposium Proceedings
1987;186:175.
[48] Johnson RA. Alloy models with the embedded atom method. Physical Review
B 1989;39:12554–9.
[49] Mishin Y, et al. Structural stability and lattice defects in copper: ab initio,
tight-binding and embedded-atom calculations. Physical Review B
2001;63:224106.
[50] Johnson RA, Oh DJ. Analytic embedded atom method model for bcc. Journal of
Materials Research 1989;4:1195–201.
[51] Zhang Q, Lai WS, Liu BX. J Non-crystalline Solids 2000;261:137–45.
 ARTICLE IN PRESS
8 I.N. Mastorakos et al. / International Journal of Mechanical Sciences ] (]]]]) ]]]–]]]

[52] Demkowicz MJ, Hoagland RG. Structure of Kurdjumov–Sachs interfaces in si-
mulations of a copper–niobium bilayer. Journal of Nuclear Materials
2008;372:45–52.
[53] Melchionna S, Ciccotti G, Holian BL. Molecular Physics 1993;78:533.
[54] Anderson PM, et al. Rolling textures in nanoscale Cu/Nb multilayers. Acta
Materialia 2003;51:6059–75.
[55] Khan AS, Huang S. Continuum theory of plasticity. New York: John Wiley &
sons, Inc.; 1995.
[56] Wang J, Hoagland RG, Misra A. Mechanics of nanoscale metallic multilayers:
from atomic-scale to micro-scale. Scripta Materialia 2009;60:1067–72.
[57] Daw M, Baskes M. Embedded-atom method: derivation and application to
impurities, surfaces, and other defects in metals. Physical Review B
1983;29:6443–53.
[58] Rego LGC, et al. Role of structural evolution in the quantum conductance
behavior of gold nanowires during stretching. Physical Review B
2003;67:045412.
[59] Field DP, et al. Observation of twin boundary migration in copper during
deformation. Materials Science and Engineering A—Structural Materials
Properties Microstructure and Processing 2004;372:173–9.

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(2009), doi:10.1016/j.ijmecsci.2009.09.034