APPLIED PHYSICS LETTERS 106, 211902 (2015)

Deformation behavior of metallic glass composites reinforced with shape

memory nanowires studied via molecular dynamics simulations
D. Şopu,1 M. Stoica,1,2 and J. Eckert1,3
1
IFW Dresden, Institut f€
ur Komplexe Materialien, Helmholtzstr. 20, D-01069 Dresden, Germany
2
Politehnica University of Timisoara, P-ta Victoriei 2, RO-300006 Timisoara, Romania
3
TU Dresden, Institut f€
ur Werkstoffwissenschaft, D-01062 Dresden, Germany
(Received 27 March 2015; accepted 19 May 2015; published online 28 May 2015)
Molecular dynamics simulations indicate that the deformation behavior and mechanism of
Cu64Zr36 composite structures reinforced with B2 CuZr nanowires are strongly influenced by the
martensitic phase transformation and distribution of these crystalline precipitates. When nanowires
are distributed in the glassy matrix along the deformation direction, a two-steps stress-induced mar-
tensitic phase transformation is observed. Since the martensitic transformation is driven by the elas-
tic energy release, the strain localization behavior in the glassy matrix is strongly affected.
Therefore, the composite materials reinforced with a crystalline phase, which shows stress-induced
martensitic transformation, represent a route for controlling the properties of glassy materials.
C 2015 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4921857]
V

One of the most popular ways to improve the plasticity
of bulk metallic glasses (BMGs) is to synthesize BMG
matrix composites.1–4 The composite materials are heteroge-
neous microstructures combining a glassy matrix with crys-
talline secondary phases.5 The interactions between the
reinforcing second phase and shear bands (SBs) significantly
retard fracture. Moreover, in the presence of nanoscale pre-
cipitates multiple SBs form, uniformly distributed through
the BMG composite, increasing in this way the resistance
against catastrophic crack propagation along one dominant
SB.6 A detailed atomistic understanding of the underlying
mechanism has been provided by molecular dynamics (MD)
simulations,7–11 showing that multiple SBs are nucleated at
the amorphous-crystalline interface and are blocked by
crystalline particles.
One promising alloy group to form BMG matrix compo-
sites are CuZr-based BMGs.5 In this case, ductile B2 CuZr
crystalline precipitates form upon quenching from the
melt.12 More interestingly, the B2 CuZr precipitates exhibit
a martensitic transformation from a B2 to a B19’ struc-
ture,12–14 which is reversible and renders it a shape-memory
alloy.15 Moreover, MD simulations have also revealed a
stress-induced martensitic transformation in case of B2 CuZr
nanowires.16–18 In line with these preliminary MD results, it
is interesting to analyze how the stress-induced martensitic
transformation affects the mechanical properties of the com-
posite material reinforced with shape memory crystals.
In this study, we investigate the mechanical properties of
Cu64Zr36 BMG composite reinforced with B2 CuZr nanowires
by means of MD simulations using the program package
Lammps.19 In the first step, the metallic glass block containing
8000 atoms was produced by quenching from the melt: after
relaxation at 2000 K for 2 ns to ensure chemical homogeneity,
the melt was quenched to 50 K using a cooling rate of 0.01 K/
ps. The atomic structure of the synthesized Cu64Zr36 glass
shows good agreement with what has been reported in litera-
ture.21,22 After, a slab-shaped Cu64Zr36 glass sample with
dimensions of Lx  Ly  Lz ¼ 36  7.5  84 nm3 and a total
number of 1 296 000 atoms is constructed by replicating the
initial BMG block. Two 3D-periodic BMG composites were
constructed by inserting 15 B2 CuZr nanowires in the mono-
lithic BMG. [001] nanowires of cross-sectional dimensions of
3.22  3.22 nm2 and an initial length of 19.4 nm are consid-
ered. The volume fraction of the crystalline phase related to
the total composite volume is 14.1%. The interatomic interac-
tion is described by the modified Finnis-Sinclair type potential
for Cu-Zr proposed by Mendelev et al.20 The deformation
mechanisms of BMG composites have been studied by
deforming under uniaxial tension parallel to the z-direction.
All structures were deformed at 50 K with a constant strain
rate of 4  107 1/s in z-direction. Periodic boundary conditions
were applied in all three dimensions and the pressure in x- and
y-direction was kept to 0 kbar allowing for lateral contraction.
The atomic scale deformation mechanisms were analyzed by
visualizing the local atomic shear strain gMises,21–23 calculated
with the Open Visualization Tool (OVITO) analysis and visu-
alization software.24 The stress-induced martensitic transfor-
mation was investigated during the tensile deformation using
Common Neighbor Analysis (CNA).25
In Fig. 1(a), the local atomic shear strain together with
the CNA are presented for the case of the BMG composite
with nanowires arranged along the deformation direction
(z-direction), and we will call this throughout the paper as
Clongitudinal. For better visualization, just half of the sample
and only the nanowires and those atoms of the glassy matrix
with an atomic strain higher than 30% are shown. At a strain
of 10%, shear transformation zones (STZs) start forming
around the amorphous-crystalline interface. Also part of the
nanowires shows a stress-induced martensitic transformation
from the B2 phase to an intermediated R-phase. Increasing
the strain up to 14%, small embryonic SBs nucleate at the
interface and propagate through the glass but, they are imme-
diately blocked by the next nanowires. Moreover, the strain is
distributed mostly around those nanowires which suffer severe
martensitic transformation (red atoms in Fig. 1(a)). Once the
B2 nanowires undergo transformation to the R-phase, the vol-
ume increase associated with this transformation will perturb
the strain field around the nanowires, so that the glassy phase

0003-6951/2015/106(21)/211902/4/$30.00 106, 211902-1 C 2015 AIP Publishing LLC

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 211902-2 Şopu, Stoica, and Eckert Appl. Phys. Lett. 106, 211902 (2015)

Based on these results, an interesting question arises: how

strong the stress-induced phase transformation affects the plas-
ticity of BMG composite? In order to answer the question, we
have constructed another composite with the same number and
type of nanowires but with a different spatial distribution.
Basically, the nanowires are now distributed normal to the
loading direction (named Ctransversal) as can be seen in
Fig. 2. Although the Ctransversal composite was deformed fol-
lowing the same procedure as in the first case of the
Clongitudinal composite, the plastic behavior suffers great
modifications. Now, at a strain of 10%, STZ not only nucleates
around the amorphous-crystalline interface but also starts pre-
cipitating and forming embryonic SBs. Fig. 2 reveals that SBs
propagate through the glassy matrix following a free path
between the nanowires. However, increasing the strain up to
14% reveals that none of these embryonic SBs goes critical
since they block each other or are hindered by the nanowires.
Even at a strain of 20%, the local energy release is not suffi-
cient to accelerate one of the shear bands, and therefore, the
Ctransversal composite deforms by pattern of multiple SBs.
More interestingly, by analyzing in comparison with the case
of the Clongitudinal composite, an increased number of atoms
with an atomic strain higher than 0.3 can be observed.
Moreover, the B2 nanowires show no stress-induced marten-
sitic phase transformation even at a strain of 20%. Apparently,
the structure of the nanowires is affected by the interaction
with the SBs. In cases, where the shear band is only hitting the

FIG. 1. (a) Local atomic shear strain and CNA for a Cu64Zr36 BMG compos-
ite containing 15 CuZr B2 nanowires distributed along the deformation direc-
tion. In order to capture the stress-induced martensitic transformation in the
B2 crystalline phase, only half of the structure and those atoms with an
atomic strain higher than 0.3 are shown. (b) The atomic representation of the
three crystalline structures. Cu atoms are colored in red and Zr atoms in blue.

will display a compressive strain field next to the R-phase

region (gray atoms) and, in return, a tensile strain filed along
the undeformed B2 nanowire. The tensile residual strain
assists local dilatation and creation of free volume. As a
result, the STZ are readily activated in these soft regions char-
acterized by an increased free volume, as can be seen in the
area marked with a circle in Fig. 1(a). However, even at a
strain of 20%, none of these embryonic SBs becomes critical
being confined between the crystalline nanowires, ensuring a
homogeneous deformation of the BMG composite. In addi-
tion, all nanowires show martensitic transformation under uni-
axial tension. In Fig. 1(a), bottom panel, it can be seen that
the all nanowires partially transform from the B2 phase (blue
atoms) to an intermediate R-phase (gray atoms) and finally,
from the R-phase to the body-centered-tetragonal phase
(BCT) colored in green. A detailed atomistic representation of FIG. 2. Local atomic shear strain and CNA for a Cu64Zr36 BMG composite
containing 15 CuZr B2 nanowires distributed normal to the deformation
the three structures is shown in Fig. 1(b). Similar two-step direction. In order to capture the stress-induced martensitic transformation
phase transformation in B2 CuZr nanowires under tensile in the B2 crystalline phase, only half of the structure and those atoms with
loading was reported in the literature.18 an atomic strain higher than 0.3 are shown.

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 211902-3 Şopu, Stoica, and Eckert
corners of the B2 precipitates it becomes obvious that the outer
layer of the nanowires is amorphized and is starting to attach
to the SB, which is indicative for a melting-like behavior.10
At this point, we have found that nanowires distribution
affects the strain distribution in the glassy matrix but still not
explain how stress-induced martensitic phase transformation
modifies the plasticity of composite materials. Therefore, we
have realized a quantitative interpretation of strain localiza-
tion by using the strain localization parameter defined by
qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
P ffi
Cheng et al.,26 w ¼ N1 Ni¼1 ðgMises i  g Mises Þ2 , where gMises
ave
is the average von Mises strain over all atoms in the simula-
tion cell. w evaluates the deviation of strain distribution from
the homogeneous behavior: a larger w value indicates larger
fluctuations in the atomic strain and a more localized defor-
mation mode. In Fig. 3 (upper panel), the w parameter is
plotted along the deformation process for the two types of
BMG composites in comparison to the monolithic BMG.
First, it can be seen that up to a strain of 8% (point A),
both BMG composites show similar but much higher w val-
ues than the monolithic glass. The different elastic constants
of the glass and crystalline phases lead to a stress-induced
interfaces reconstruction. Moreover, the weakly bonded
atoms at the amorphous-crystalline interfaces result in a
lower activation barrier for STZ which, consequently,
become mostly activated at the soft interfaces. For the case
FIG. 3. The w values during tensile deformation for a monolithic BMG in
comparison with two BMG composites with nanowires distributed longitudi-
nal and transversal to the loading direction, respectively (upper panel). The
relative number of atoms with gMises > 0.3 with respect to the total number
of glassy atoms in the system (bottom panel).
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Appl. Phys. Lett. 106, 211902 (2015)
of monolithic glass, the increase in w value is much lower
and mostly due to thermal vibrations and the local atomic
rearrangement. However, once the point A is overcome, the
monolithic BMG w parameter increases exponentially upon
continued loading and at a strain of about 11% intersects the
w lines of the two composite structures (see Fig. 3, upper
panel). Basically, at this level of strain, the monolithic BMG
starts deforming by one major shear band, and, therefore, the
w parameter increases drastically indicating a localized de-
formation mode.
ave
After the point A occurs a split between the w lines of the
two composites (see Fig. 3), indicating that the Ctransversal
composite shows a higher degree of strain localization com-
pared to the Clongitudinal structure. As already observed by
visualizing in comparison the local atomic shear strain in
Figs. 1 and 2, in the Ctransversal composite, a higher amount
of STZ activate and condensate forming SB nuclei, which
mature into extended defects and deformation becomes more
localized. On the other hand, the Clongitudinal shows a lower
amount of STZ and the resulting embryonic SBs are uni-
formly distributed and confined between the nanowires.
Nevertheless, the w values of the Ctransversal composite did
not increase drastically as found for the case of the monolithic
BMG since the SB propagation is compromised by the inter-
section of shear bands with different orientations and by the
intersection with nanowires. The different strain distribution
behaviors of the two composites are due to the stress-induced
martensitic phase transformation, which starts around a strain
of 8%. After this strain level, the plasticity of the
Clongitudinal composite is mediated besides the SBs nuclea-
tion and propagation also by the phase transformation of the
nanowires from B2 into R phase. The difference in the w
value becomes more pronounced after a strain of 17% (point
B), when also the intermediate R phase starts transforming to
BCT giving a total difference in the w value equivalent to Dw.
Since also the martensitic transformation of the B2 phase into
R and BCT phases is driven by the elastic energy, the amount
of local energy release in the glassy matrix is even lower
resulting to a low fraction of percolated STZ and conse-
quently the probability for the formation of mature SBs is
decreased. Fig. 3, bottom panel, shows the relative number of
atoms with gMises > 0.3 with respect to the total number of
glassy atoms along the deformation process for the two com-
posites. It can be easily seen that upon loading the line of
Clongitudinal goes below the one of Ctransversal after a strain
level of 8% when the crystalline nanowires start showing mar-
tensitic transformation. Hence, we can predict that a BMG
composite exhibiting stress-induced martensitic transforma-
tion will retard strain localization and thus lead to improved
plasticity.
In summary, the deformation mechanisms of BMG com-
posite materials reinforced with B2 nanowires have been
investigated in comparison to a monolithic BMG. It has been
shown how the distribution and the stress-induced martensitic
transformation of nanowires drastically affect the strain local-
ization in BMG composites. When deforming in tensile ini-
tially SBs form at the amorphous-crystalline interface and
propagate through the glassy matrix. However, the SB propa-
gation is compromised by the intersection of shear bands with
different orientations or by the intersection with nanowires. If
 211902-4 Şopu, Stoica, and Eckert Appl. Phys. Lett. 106, 211902 (2015)

3
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