Acta Materialia 51 (2003) 4135–4147

www.actamat-journals.com

Dislocation–dislocation and dislocation–twin reactions in

nanocrystalline Al by molecular dynamics simulation
V. Yamakov a, D. Wolf a,∗, S.R. Phillpot a, H. Gleiter b
a
Argonne National Laboratory, Materials Science Division, Argonne, IL 60439, USA
b
Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany

Received 28 January 2003; received in revised form 8 April 2003; accepted 8 April 2003

Abstract

We use massively parallel molecular dynamics simulations of polycrystal plasticity to elucidate the intricate dislo-
cation dynamics that evolves during the process of deformation of columnar nanocrystalline Al microstructures of grain
size between 30 and 100 nm. We analyze in detail the mechanisms of dislocation–dislocation and dislocation–twin
boundary reactions that take place under sufficiently high stress. These reactions are shown to lead to the formation
of complex twin networks, i.e. structures of coherent twin boundaries connected by stair-rod dislocations. Consistent
with recent experimental observations, these twin networks may cause dislocation pile-ups and thus give rise to
strain hardening.
 2003 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.

Keywords: Computer simulation; Nanocrystal; Fcc metals; Deformation twinning; Dislocations

1. Introduction experimental reports on deviations from the Hall–

The processes governing the deformation of
nanocrystalline materials (i.e. polycrystals with a
grain size of less than 100 nm [1,2]) are still the
subject of considerable debate [2–5]. While it is
commonly accepted that the intrinsic deformation
behavior of these materials must arise from the
dynamic interplay between dislocation and grain-
boundary processes [6], little is known about the
specific deformation mechanisms. For example,
∗
Corresponding author. Tel.: +1-630-252-5205; fax: +1-
630-252-4798.
E-mail address: wolf@anl.gov (D. Wolf).
Petch relation [7] suggest that the usual dislocation
pile-up mechanism, operating at the grain bound-
aries (GBs) in coarse-grained materials, may not
operate in nanocrystalline materials [8–10].
Instead, it appears that the relation between dislo-
cation and GB processes may be considerably
more complex.
The issue of exactly what role the dislocations
play in the deformation of nanocrystalline
materials remains unresolved. On the one hand,
many experimental studies on nanocrystalline fcc
metals observe high dislocation densities which
suggest that dislocations actively participate in the
deformation process. For example, studies in nan-
ocrystalline samples, prepared by a variety of syn-

1359-6454/03/$30.00  2003 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.
doi:10.1016/S1359-6454(03)00232-5
4136 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
thesis processes, [4,5,11–13] show that at grain
sizes above 10 nm high dislocation densities
(usually above 1015 m⫺2), comparable to the dislo-
cation density in work-hardened coarse-grained
metals [14], are observed. On the other hand, no
dislocations were found in ball-milled Cu-Zr with
a grain size under 100 nm [15].
In addition to such experimental studies, recent
computer simulations have demonstrated that dis-
locations may, indeed, play a role in the defor-
mation of nanocrystalline fcc metals [16–21]. In
particular, we have recently demonstrated a con-
nection between the grain size and the type and
structure of the existing dislocations in terms of a
length-scale competition between the grain diam-
eter and the dislocation splitting distance (i.e. the
size of the stacking fault (SF), that connects the
partial dislocations to form extended perfect
dislocations) [19]. Our conclusion was that when
the grain size is less than the splitting distance,
only partial dislocations can be nucleated from the
GBs, i.e. single partials which produce SFs as they
glide through the grain until they become incorpor-
ated into the GBs on the opposite side [16–18].
These SFs remain in the grains as planar defects.
After the grain interior has been transected by a
number of SFs, further dislocation propagation
cannot take place. The dislocation propagation pro-
cess can therefore operate only during the initial
stages of deformation and thus differs significantly
from the usual slip mechanism observed in coarse-
grained materials. The conclusion of these simula-
tions was that for the smallest grain sizes the domi-
nant deformation mechanism must involve GB-
mediated processes, such as GB sliding [16–18]
and GB diffusion [22,23]. By contrast, when the
grain size is larger than the dislocation splitting
distance, complete nucleation of perfect dislo-
cations from the GBs can take place, thereby initi-
ating slip deformation [19].
In addition to dislocation activity, the very early
stages of twinning, in terms of the emission of
coupled partial dislocations from the GBs that pro-
duce extrinsic SFs, have been observed in a low
stacking-fault energy (SFE) metal, Cu, in some of
the earlier simulations [17]. Large-scale simula-
tions [20,21] on a columnar microstructure [19],
allowing much larger grain sizes and plastic strains
to be considered, revealed complete development
of deformation twins in the high-SFE metal. Taken
together, these simulations [17,20,21] suggest that
deformation twinning may accompany the slip pro-
cesses in nanocrystalline fcc metals. This sugges-
tion has found experimental support in a recent
study by Wang et al. [24] who report that twinning
is an important deformation mode in nanocrystal-
line and ultrafine grains (⬍ 300 nm) of Cu.
The purpose of this paper is to study the inter-
play between deformation twinning and dislo-
cation–slip processes in nanocrystalline fcc metals
columnar microstructures of grain size between 30
and 100 nm. In particular we focus on the reactions
between slip dislocations and twin boundaries.
Reactions between dislocations on different slip
systems, including the well-known process of
cross-slip and the formation of Cottrell–Lomer
locks, are also observed and analyzed. Twin-
boundary networks, which are structures of coher-
ent twin boundaries connected by stair-rod dislo-
cations, are shown to form as an outcome of these
reactions in grains of 70 and 100 nm in size. It is
suggested that these formations may lead to the
strain hardening seen in low-SFE coarse-grained
metals, thus offering an alternative explanation to
the experimentally observed Hall–Petch behavior.
Molecular dynamics (MD) and molecular statics
simulations of dislocations and twinning in fcc
metals performed to date have been limited to sin-
gle crystals. For example, there have been studies
of dislocation–dislocation reactions between differ-
ent slip systems, such as cross-slip in Ni [25] and
Cu [26,27], annihilation of screw dislocations in
Cu [28] and Cottrell–Lomer lock formation and
destruction [29]. Dislocation–twin boundary inter-
actions have also been studied recently by atom-
istic simulations, but again only in single crystals
[30]. These studies agree well with the theoretical
analysis for dislocation reactions in a single crys-
tal [31,32].
Our columnar model microstructures offer the
possibility to extend these simulation studies on
dislocation and twinning processes in single crys-
tals to polycrystalline materials, while preserving
most of the characteristics of fully three-dimen-
sional (3D) models. The limitations of the colum-
nar model come mainly from the inability, due to
 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
geometrical constraints, to produce curved dislo-
cation lines, i.e. all dislocation lines are constrained
to be parallel to the columnar axis. This eliminates
some size effects that usually come from the curva-
ture of the dislocation loops in fully 3D systems.
A more thorough discussion of the advantages and
limitations of our columnar model is given in Sec-
tion 2.
The paper is organized as follows. Our simul-
ation approach is briefly summarized in Section 2.
In Sections 3–5 we present the specific dislo-
cation–dislocation, dislocation–stacking fault, and
dislocation–twin reactions observed in our simula-
tions. A summary and conclusions are given in
Section 6.
2. Simulation background
Our study uses a recently developed model for
molecular dynamics simulation of polycrystal plas-
ticity in nanocrystalline fcc metals [19]. The model
considers idealized, ⬍110⬎-textured microstruc-
tures, consisting of four grains of identical size and
regular hexagonal shape (Fig. 1). The grains are
oriented relative to the tensile axis (horizontal, X
axis) of the simulation cell by rotations about [110]
by the angles 0°, 30°, 60° and 90° (respectively
for grains 4, 1, 3 and 2 in Fig. 1). The 12 high-
angle GBs in the system therefore consist of three
groups of identical asymmetric [110] tilt GBs with
a tilt angle of 30°, 60° and 90°. The 30° and 90°
GBs are high-energy GBs, showing a highly dis-
ordered atomic structure [33–35]. We note that,
probably due to its severe microstructural con-
finement in our nanocrystalline model material, the
structure of the 90° GB, seen in our simulations,
is considerably more disordered than the structure
of the same GB, however in bicrystalline form,
determined by Dahmen et al. [40]. The 60° GBs
are vicinal to the special Σ = 3, 70.53° tilt mis-
orientation (i.e. {111} coherent twin boundary) and
consist of dislocations to accommodate the devi-
ation from the coherent twin boundary. The
⬍110⬎ column axis (z direction) ensures that, fol-
lowing their nucleation, dislocations can glide on
either of two {111} slip systems in each grain,
unimpeded by the 3D-periodic border conditions
imposed on the simulation cell [19].
4137
Fig. 1. Orientations of the four grains relative to the edge of
the simulation cell (x direction, corresponding to the ⬍112⬎
direction in grain 4; i.e. the misorientation angle of each grain
is given by the angle between its ⬍112⬎ direction and the x
axis). The orientations are mapped onto a [110]-projected snap-
shot of the system with a grain size of d = 45 nm after its
thermal equilibration at T = 300 K but prior to application of
external stress. Also indicated are the orientations of the two
sets of {111} slip planes in each grain. Only atoms with nearest-
neighbor coordination deviating from the fcc perfect-crystal
value of 12 are shown. The continuous network of these misco-
ordinated atoms tracing the GBs indicates that all these [110]
tilt GBs are high-angle GBs. The GBs remain perfectly straight
until the threshold stress for the nucleation of dislocations is
reached.
The minimum thickness of the simulation cell in
the columnar (z) direction is determined by the cut-
off radius of the interatomic potential used for the
simulations. Our simulation cell thus contains only
10{220} periodically repeated spacings; their
interplanar distance of (√2 / 4)ao results in an initial
z thickness of ~3.5ao (or ~1.42 nm for ao = 4.03
Å for the embedded atom method (EAM) potential
for Al [36] used here). By contrast with the z direc-
tion, the simulation-cell size in the x–y plane is
determined solely by the grain size; for grain sizes
ranging between 45 and 100 nm, our simulated
systems thus contain between 450 000 and
2 500 000 atoms.
Several techniques were used to identify the dif-
ferent types of defects in our microstructure. As in
our earlier simulations [19], stacking faults were
visualized by common-neighbor analysis [39]
which permits the distinction to be made between
4138 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
atoms in a local hcp environment and those in an
fcc environment. A single line of hcp atoms thus
represents a twin boundary; two adjacent hcp lines
indicate an intrinsic stacking fault and two hcp
lines with an fcc line between them represents an
extrinsic stacking fault. The atoms that were found
to be neither in the fcc, nor in the hcp environment
were marked as ‘disordered’ atoms. They are
mostly seen in the GBs (see Fig. 1) and in the dis-
location cores. Thus a single spot of disordered
atoms is most likely to be a core of a dislocation
or a vacancy. If this core is connected to a SF, then
we see a partial dislocation. In addition a lattice
circuit analyses [31,32] on (110) plane (the x–y
plane in our columnar model in Fig. 1) was used
to identify the edge component of the dislocation’s
Burgers vector (due to the [110]-columnar
geometry of the model, the dislocation line is
always perpendicular to (110) plane as explained
in the Section 3). To identify the screw component
we use a cross-section of the dislocation’s glide
plane, as defined by the edge component and the
dislocation line, where the atoms’ displacements at
the dislocation core show the dislocation shift. An
example of such a cross-section to analyze an
extended dislocation was given in Ref. [19].
All of our simulations were carried out under
constant tensile loads of 2.3–2.5 GPa applied along
the x-axis (see Fig. 1) and at a temperature of T
= 300 K. (The melting point for this interatomic
potential was estimated [36] at 940 K, compared to
the experimental value of 933 K.) The Parrinello–
Rahman constant stress technique [37] combined
with the Nose–Hoover thermostat [38] and an inte-
gration time step of 0.5×10⫺15 s was used to achi-
eve the constant stress–constant temperature
dynamics of the system.
It is important to be aware of the fundamental
limitations inherent to this model. Apart from
being limited to systems which are relatively small
in size (even in the columnar geometry considered
here), by their very nature MD simulations are
restricted to very high strain rates and, hence,
stress. For example, a strain of 1% occurring in 10
ns of simulation time corresponds to a strain rate
of 106 s⫺1. It is therefore imperative that for each
type of simulation, the characteristic stresses and
time scales associated with the deformation rate-
limiting dynamical processes be compared with all
other relevant characteristic stresses and time
scales in the system.
Concerning the present simulations, in spite of
the large tensile stresses (of 2.3 GPa) and strain
rates (~107 s⫺1) under which deformation is
observed, typical dislocation-glide velocities (of
about 500 m/s) are well below the sound velocity
(of 3664 m/s in the [100] direction for this poten-
tial [28], compared to the experimental value of
3050 m/s). More importantly, however, the
resolved shear stresses, of the order of 1 GPa on
the (111) slip planes of our system, are well below
the theoretical shear strength, s th = 2.84 GPa esti-
mated by first-principles calculations for Al at 0
K [41].
The issue of the high strain rates in MD simula-
tions was also recently addressed in high-tempera-
ture deformation simulations of nanocrystalline Pd
[23]. These simulations revealed that, in spite of
the extremely high strain rates ( ⬎107 s⫺1), the
Coble-creep equation [42] describing GB diffusion
creep in coarse-grained materials was quantitat-
ively reproduced. Most importantly, the activation
energy for the creep rate was found to agree com-
pletely with that obtained from separate simula-
tions of self-diffusion in bicrystalline GBs, i.e. in
the absence of applied stress [33]. These simula-
tions demonstrate that the artificially high strain
rates present in MD simulations, and the necessar-
ily high applied stresses, need not change the
underlying GB physics. This is also supported by
the experimental work of Pond and Glass [43] on
high-velocity deformation of Al single crystals
showing that the deformation modes of Al at strain
rates of up to 106 s⫺1 do not differ significantly
from those at slow-rate static testing.
3. Reactions between dislocations on different
slip systems
To investigate the complex dislocaton dynamics
taking place in our nanocrystalline microstructures,
we will start by analyzing several well-known dis-
location reactions, such as cross-slip and formation
of stair-rod locks as they are observed in our simul-
ations. Although these are well-known processes,
 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
their mechanisms have not been directly seen
before in simulations of polycrystalline materials.
More importantly, the crystallographic analysis of
these processes will help us to understand the more
complicated dislocation–twin reactions taking
place in our system at larger strain.
3.1. Crystallographic analysis of the dislocations
and cross-slip
Two types of intrinsically dissociated dislo-
cations can exist on each of the two glide planes
of each grain in our columnar microstructure.
Using the well-known Thompson crystallographic
notation [44] to represent the possible combi-
nations of dislocations on these glide planes (Fig.
2), we identify these two types as following.
The first type consists of the 60° CA and CB
dislocations on the (111) plane and the 60° DA and
DB dislocations on the (111̄) plane. They all dis-
sociate into a pure-edge partial, Cd or Dg combined
with a 30° partial, dX or gX, where X is either the
Fig. 2. Thompson notation in the unfolded Thompson’s tetra-
hedron [44] for the dislocation–dissociation reactions possible
on the (111) and (111̄) glide planes of our columnar fcc micro-
structure. Both the Thompson notation (such as CA for Burgers
vector of a perfect dislocation, and Ad for Burgers vector of a
partial dislocation) and the corresponding set of indices for the
same directions are presented. The sense of the directions are
indicated by [ ⬎. The dislocation lines are always restricted to
be along BA which is the columnar, z, axis in our microstruc-
ture. The deformation takes place in the x–y plane (see also
Fig. 1) which here, for clarity, is shown as a plane perpendicular
to BA and crossing it in the middle. The dashed gd line con-
necting the middle points of the two Thompson triangles rep-
resents the 1/6[110] stair-rod dislocation. The directions seen as
underneath the deformation plane are also given as dashed lines.
4139
A or B node of the Thompson triangle in Fig. 2.
These 60° dislocations produce a shear defor-
mation along the glide plane equal to the edge
component of their total Burgers vector, which lies
in the deformation plane (x–y plane). These dislo-
cations are commonly seen in our model because
they are needed to accommodate the resolved shear
stress on the glide planes.
The second type of dislocation is a pure screw
BA. Being common to both glide planes, (111)
and (111̄), it can dissociate on either one of them,
as Bd + dA in the (111) plane or as Bg + gA in
the (111̄) plane. Given these two possibilities of
dissociation, this pure screw dislocation can pro-
duce cross-slip between the (111) and (111̄) planes.
Because its Burgers vector is along the columnar,
z axis and, as defined in Section 2, perpendicular
to the deformation plane, the BA screw dislocation
does not contribute to the deformation and, thus,
its nucleation is a rare event in our simulations.
Nevertheless, because of its dissociation into par-
tials which do have a component in the defor-
mation plane, the BA dislocation can help in
accommodating a local shear stress (on the scale
of its splitting distance) in the [1̄1̄2] or [112] direc-
tions for the (111) and (111̄) planes, respectively.
Such an event is captured in the two snapshots
in Fig. 3. The figure shows a hexagonal grain of
45 nm size (grain 2 in Fig. 1) transected by a defor-
mation twin (the region between the two parallel
lines of hcp atoms starting from the triple junction
on the left and ending at the GB on the right side
of the grain). Parallel to this twin, but slightly
below it, an intrinsic SF (seen as two adjacent hcp
planes) originates at the GB on the right and ends
with a single Shockley partial near the center of
the grain. Ahead of this SF, a moving extended
dislocation is marked by the circle. Whereas in Fig.
3a this dislocation, being dissociated on the (111)
plane (parallel to the twin) is gliding towards the
left GB, in Fig. 3b taken only 2 ps later, this dislo-
cation has changed its plane of dissociation to
(111̄) and is now approaching the twin. As shown
in the inset in Fig. 3, this process is possible only
because the total Burgers vector of the dissociated
dislocation BA is along the line common to the
two slip planes, i.e. the columnar direction. This
allows for the dissociation to take place on both
4140 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
Fig. 3. Snapshots taken at 2 ps apart, revealing the process of
a cross-slip event performed by an extended dislocation in grain
2 from Fig. 1 (marked by the circled region in both snapshots,
see text) at about 10% strain. Here and throughout, common-
neighbor analysis was used to identify perfect-crystal atoms as
being either in a local hcp (gray atoms) or fcc environment
(atoms not shown). Black atoms are ‘defected’, i.e. neither in
an fcc nor hcp environment. The dissociation of the extended
dislocation in both slip planes is shown in the inset using the
unfolded Thompson’s tetrahedron representation.
planes such that cross-slip can take place according
to the equation (see also Fig. 2)
BA(111)→Bd ⫹ dA→Bg ⫹ gA→BA(111̄), (1)
with the subscripts indicating the dislocation slip
plane before and after the cross-slip event.
Also in Fig. 3a,b one can see the emission of
two double Shockley partials from the bottom-right
GB, which in their upwards glide produce two
extrinsic SFs. The one on the right has been broad-
ened to a two-layer twin by the consecutive emis-
sion of another single Shockley partial—a process
discussed in detail previously [20,21].
3.2. Stair-rod dislocations
When two partial dislocations on different slip
planes meet, such as dA and Ag (see Fig. 2), they
can react to form a stair-rod dislocation, dg [31,32].
This stair-rod dislocation now connects the two
SFs at the intersection of the two slip planes. Simi-
lar reactions between different combinations of
partials from the two slip planes lead to various
types of stair-rod dislocations. These reactions
have been thoroughly studied in the literature [31].
Those that lead to a reduction of energy form
stable structures that are very resistant to climb or
glide in either of the two slip planes and, thus, pro-
vide barriers to other dislocation motion. In coarse-
grained fcc metals such reactions most commonly
take place through the interaction of two perfect
dislocations dissociated into partials on different
slip planes [31]. The approaching partials react,
producing a stair-rod dislocation which now con-
nects the two SFs from the two remaining partials
and form a triangular structure. A well-known
example of this is the Cottrell–Lomer lock [31,32].
Two formations of this type seen in our simula-
tions are analyzed in Fig. 4a in which a number of
dissociated dislocations (such as the one marked
as (1) in Fig. 4a have combined to form locks
marked as (2) and (3). The lock marked as (2) was
identified as a Cottrell–Lomer lock formed by the
reaction (see Fig. 4b).
1
gA ⫹ Ad→gd ⫽ [110], (2)
6
where the partials gA and Ad result from the dis-
sociation of two perfect dislocations:
 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
Fig. 4. (a) A snapshot of a region in a 70 nm grain (with the
orientation of grain 4 in Fig. 1) where a number of dissociated
dislocations, like the one marked as (1), have combined to form
locks denoted as (2), (3) and (4). The type of the atoms is
marked as follows: (.)-fcc atoms; (왕)-hcp atoms and (䊊)-dis-
ordered atoms. (b) Dislocation–reaction diagram for the locks
(2) and (3) between (111) and (111̄) planes on the unfolded
Thompson’s tetrahedron as explained in the text.
DA→Dg ⫹ gA (3)
AC→Ad ⫹ dC. (4)
In this reaction the two SFs of the dissociated dis-
locations meet at an acute angle of 70.53°, i.e. the
angle between (111) and (111̄) planes.
In the case of the lock marked as (3), the two
reacting dislocations meet at an obtuse angle of
109.47° and the reaction involves other partials,
producing a different stair-rod dislocation (see
Fig. 4b):
4141
1
dC ⫹ Dg→dD / Cg ⫽ [110]. (5)
3
The core of this dislocation is visualized by the
disordered atoms (shown as open circles) at the
connecting point of the two SFs in Fig. 4a, forma-
tion (3); this core is larger than the core of the
Cottrell–Lomer lock (formation (2)) because of the
twice larger Burgers vector of this dislocation,
leading to an about four times larger stored energy.
Formation (4) in Fig. 4a is the product of a more
complicated reaction between a partial dislocation
and a SF which will be analyzed in Section 5.
4. Interactions between a dislocation and a
stacking fault
Under the right conditions the emission of the
second partial dislocation in the nucleation process
of an extended dislocation (described in Section 2
and in Ref. [19]) can be prevented. This may hap-
pen because of a too high resolved shear stress on
the glide plane, which can produce SFs larger than
the grain size [19]. It can also happen because of
the particular GB atomic structure at the point of
nucleation, e.g. the presence of a GB dislocation
that cannot dissociate to give a second partial. This
can result in SFs of length of up to several tens of
nms penetrating into the grain interior (see Fig.
3a,b). In most cases these SFs prevent the glide of
other dislocations on slip planes crossing the SF
plane. However, that this may not always be the
case is shown in Fig. 5a–d, where a SF is cut by
an approaching dislocation.
In Fig. 5a, a dissociated dislocation approaches
a SF of extrinsic type (two hcp lines separated by
an fcc line of atoms) produced by a double Shock-
ley partial nucleated from the GB in grain 1 (as
numbered in Fig. 1). As the dissociated dislocation
comes closer to the SF (Fig. 5b) its elastic field,
apparently, initiates unfolding of one SF layer
(interestingly, this is the layer at the other side of
the SF) transforming the SF from extrinsic to
intrinsic type (two adjacent hcp lines of atoms).
This produces two partial dislocations with
opposite Burgers vectors, gliding apart from each
other along the SF (the cores of disordered atoms
4142 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147

Fig. 5. Successive snapshots taken at 2 ps time intervals, illustrating the process of splitting of a stacking fault by an approaching
dislocation (marked by the circled region in both snapshots, see text). The process has taken place in grain 1 from Fig. 1 at about
5% strain. The atoms in (a) and (b) are marked as in Fig. 3a,b, and in the closer views (c) and (d) are marked as in Fig. 4a. The
distance between the incoming dislocation and the stacking fault is also given in (a) and (b).

at the points where the extrinsic SFs transform into
intrinsic ones). Fig. 5c further captures the moment
when the incoming dislocation crosses the intrinsic
SF and starts to split it into two fragments. In the
next stage, revealed in Fig. 5d, the splitting of the
intrinsic SF is completed, producing two more par-
tial dislocations gliding apart. Thus the perfect
crystal lattice is restored, allowing the incident dis-
location to pass through.
More careful analysis show that the process of
splitting of a SF can take place even without the
help of an incident dislocation if the resolved shear
stress on the SF plane is large enough. Recently
Bulatov et al. [45], using an atomistic model of a
Frank–Read source and the same EAM potential
employed here, have carefully estimated the
resolved shear stress required to split a SF to be
930 MPa. This value is consistent with our esti-
mate for the resolved shear stress on the (111)
planes (see Section 2). This confirms that the split-
ting of the SF is not due to a dislocation reaction
between the incoming dislocation and the SF (as
Fig. 5c may suggest), but due to a long-range elas-
tic–field interaction. The fact that the incoming dis-
location preserves its structure after the interaction,
supports this conclusion.
 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147 4143

5. Reactions between dislocations and

coherent twin boundaries

As discussed in Section 2, the dense network

of GBs in a nanocrystalline metal subject to low
temperature–high strain-rate deformation provides
a good environment for deformation twinning. In
particular, the initial stages of twinning in terms
of formation of extrinsic SFs have been seen in
simulations of nanocrystalline Cu of grain diam-
eters below 10 nm [17]. Also our previous simula-
tions of nanocrystalline Al, exploring grain sizes
up to 100 nm, albeit in columnar microstructures,
revealed extensive deformation twinning as a result
of dislocation–dislocation and dislocation–GB
reactions [20,21]. The deformation twins thus for-
med react with the pre-existing dislocations
nucleated from the GBs, leading to a number of
twinning and untwinning processes. As demon-
strated below, these processes are very similar to
the ones observed in coarse-grained low-SF energy
fcc metals or alloys [46–55] and are generally
based on well-known dislocation–twin reactions
[53–56].
When a dissociated dislocation glides into a
coherent twin boundary, a dislocation–twin reac-
tion takes place which may result in either a twin-
ning or an untwinning process [53–56]. Two types
of reactions, as distinguished by Rusakov and Lit-
vinov [55], are possible. The first type of reaction Fig. 6. Two snapshots in a grain of 70 nm showing (a) a pro-
occurs when the total Burgers vector of the dis- cess of untwinning of a deformation twin by the interaction
between an incident dislocation and a coherent twin boundary
sociated incident dislocation is not parallel to the
with the creation of a stair-rod lock at the boundary. The
approached twin plane. Then a stair-rod dislocation Thompson triangle for (111) plane on the left of the inset shows
is needed to account for the perpendicular compo- the partials constructing the incident extended dislocation
nent of the Burgers vector at the point of reaction. before the reaction with the twin boundary; the coupled tri-
By contrast, the second type of reaction occurs if angles for (111) and (111̄) planes on the unfolded Thompson’s
tetrahedron on the right show the resulting dislocations after the
the incident dislocation has a Burgers vector paral- reaction (see text). (b) a process (opposite to (a)) of broadening
lel to the twin plane. In this case cross-slip can of a deformation twin by an incident dislocation. The atoms are
take place at the twin boundary, transforming the marked as in Fig. 4a.
incident dissociated dislocation into a dissociated
dislocation in the twin plane.
Two examples of the first type of dislocation– twinning dislocation, Ag, and the stair-rod dislo-
twin reaction, resulting either in untwinning or cation, gd, which now links the SF of the incident
twinning processes, are shown in Fig. 6a,b. In Fig. dislocation to the twin boundary according to the
6a an incident dislocation AC in the (111) plane reaction:
(see the inset) has dissociated into Ad + dC par-
AC→Ad ⫹ dC→Ag ⫹ gd ⫹ dC. (6)
tials. The leading partial, Ad, has reacted at the
twin boundary on the (111̄) plane producing the Depending on its glide direction, Ag can either
4144 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
remove (Fig. 6a) or add (Fig. 6b) one lattice plane
to the twinned region.
The combination of gd and the remaining partial
dC is sometimes considered as a dissociated Frank
partial dislocation, gC [56]. Recent HRTEM obser-
vations by Medlin et al. [54] and Foiles and Medlin
[30] revealed that dissociated Frank dislocations at
the coherent twin boundaries, as seen in Fig. 6a,b,
are common in Al. Moreover, using atomistic
simulations they showed that an initial compact
Frank partial at the twin boundary is unstable as it
dissociates into a stair-rod and a Shockley partial
dislocations separated by a SF from the twin
boundary. At elevated temperatures or in the pres-
ence of vacancies this dissociated couple can climb
along the twin boundary and grow the twin by a
non-conservative, thermally activated process
[30,54].
Our simulations show that dissociated Frank
partials can appear from the interaction between a
gliding perfect dislocation and a twin boundary
(see Eq. (6) and Fig. 6a,b) and actually activate the
twinning–untwinning processes by the conserva-
tive glide of the emitted twinning dislocation—a
possibility recently analyzed by Müllner and
Solenthaler [53]. A subsequent climb of the
remaining dissociated Frank partial has not been
observed. However, this is not surprising in our
simulations because: (1) we do not have sources
of vacancies that can facilitate the climb at low
temperatures as in the TEM observations of Foiles
et al. [54], where they suggest that the 400 KeV
beam is able to produce the necessary vacancies to
assist the climb; (2) the time scale of 5 min per
micrograph during which climb by a few nm is
observed gives a climb rate too slow to be repro-
duced in an MD simulation where the time scale
is in the range of 1 ns.
Returning to Fig. 4a, we can now explain forma-
tion (4) in terms of a dissociated Frank partial as
expressed by Eq. (6). In this case the leading par-
tial, Ad of the approaching dissociated dislocation
CA (one on the right in formation (4)) reacts with
the SF of the other dissociated dislocation, instead
with one of its partials (as in formations (2) and
(3) when a stair-rod lock is formed). Reacting with
the SF, the incident partial, Ad, has been dis-
sociated into a stair-rod, gd, and another partial dis-
location, Ag, gliding on the SF plane (see Eq. (6)).
As seen in Fig. 4a, in its glide Ag has started to
transform the intrinsic SF into an extrinsic SF in
the same way as a twinning dislocation broadens
a twin (see Fig. 6b). Finally, the gliding partial has
joined the partial ending the SF; together they have
formed the double Shockly partial seen at the bot-
tom end of formation (4).
This example illustrates that the reactions
between dislocations and a coherent twin boundary
may take place also between a dislocation and a
SF, resulting again in an intrinsic–extrinsic trans-
formation of the SF or in cutting off an intrinsic
SF. However, this type of a cutting off of a SF
(not shown here) is different from the one shown
in Fig. 5, in that the incident dislocation will form
a stair-rod lock with one piece of the SF while the
other piece, together with the newly formed partial,
Ag, forms a perfect dislocation which glides away.
The type of the resulting stair-rod dislocation
depends on the type of incident Shockley partial.
Eq. (6), which provides a gd dislocation, describes
only one possible reaction. Another possibility
arises if the leading partial was dC instead of Ad
(i.e. a pure-edge instead of a 30° partial), leading
to the reaction:
AC→Ad ⫹ dC→Ag ⫹ dD / Cg ⫹ gD. (7)
As discussed in connection with Eq. (4), the stair-
rod, dD/Cg, has a higher stored excess energy; i.e.
such a reaction is energetically less favorable than
the one in Eq. (6). In fact, our simulations indicate
that a pure-edge partial is usually repelled from the
twin boundary and that, therefore the above reac-
tion (Eq. (7)) takes place only under high stress.
An example of the second type of dislocation–
twin reaction, which results in a cross-slip event
at the twin boundary without leaving a stair-rod
dislocation behind, is shown in Fig. 7a,b. In this
case the incident dislocation (see Fig. 7a) has a
Burgers vector parallel to the twin plane. Cross-
slip at the twin boundary transforms the incident
dissociated dislocation into a dissociated dislo-
cation in the twin plane. This creates two twinning
dislocations gliding in opposite directions (Fig.
7b). The result is a twinning or untwinning process
(depending on the sense of the Burgers vectors) in
which the incident dissociated dislocation is fully
 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147 4145

ning and cutting off of the twin, by sequential

untwinning of one atomic layer at a time. Such a
process of untwinning due to dislocation bombard-
ments from a nearby GB is seen in Fig. 8. A series
of partial dislocations nucleated from the GB
(upper right in Fig. 8) leaves several traces of
extrinsic SFs on their way down to the twin, con-
tinuously narrowing the twin (from right to left) by
untwinning one atomic layer at a time.
Further development of such processes can lead
to the formation of so-called T-twins [53], i.e.
cross-twinning events such as those seen in Fig.
8. An interesting analysis of how such events can
influence the twin density in a polycrystalline
metal was also given in [53]. Our simulations sug-
gest that these processes may also be relevant in a
nanocrystalline material under deformation con-
ditions when GBs become very active dislocation
sources. Moreover, our simulations for the largest
grain sizes (with a diameter of 70 and 100 nm)
suggest that the dislocation–twin reactions of the
type described above generally lead to the forma-
tion of complex networks of twins. For example,
Fig. 9 shows such a network consisting of twin
boundaries on both the (111) and (111̄) planes,
connected by stair-rod dislocations at the crossing
points. These networks can trap incoming dislo-
cations to form pile-ups, as seen in the right half
of the grain in Fig. 9. These deformation–twin

Fig. 7. Two snapshots in a grain of 70 nm, taken at 2 ps time

intervals, showing untwinning of a deformation twin by an
interaction between an incident dislocation and a coherent twin
boundary without the creation of a stair-rod lock at the bound-
ary. The process is similar to the cross-slip event as shown in
Fig. 3, but here it is helped by the presence of a twin boundary.
The atoms are marked as in Fig. 4a.

absorbed by the twin without the creation of a sess-

ile stair-rod dislocation. In this way, the twin
boundary helps to transfer the slip from one slip
system to another without the necessity of over-
coming the cross-slip energy barrier in the usual
cross-slip process (compare Fig. 7a,b with Fig. 3a,b).
As discussed by Müllner and Solenthaler [53], Fig. 8. A process of untwinning of a deformation twin, due
a series of Shockley partial dislocations incident to dislocation bombardment from a near by GB in a 70 nm
on a twin boundary can lead to complete untwin- grain at about 12% strain.
4146 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
Fig. 9. A 100 nm grain at about 10% strain. The dislocation–
twin reactions generally lead to the formation of complex twin
networks consisted of twin boundaries on both (111) and
(111̄) planes, connected by stair-rod dislocations at the crossing
points. These networks trap the dislocations in pile-ups, as can
be seen in the right part of the grain, which may lead to an
additional hardening of the nanocrystalline metal.
induced pile-ups may lead to strain-hardening of
the nanocrystalline metal in the range of 6–12%
strain, a phenomenon recently suggested to take
place in nanocrystalline Cu [24].
6. Discussion and conclusion
In a series of papers [20,21] including this one,
we have reported the surprising possibility that
nanocrystalline fcc metals, even if they have a high
SF energy, can experience intensive twinning dur-
ing deformation. In Refs. [20,21] we reported a
number of such phenomena and analyzed several
mechanisms of twinning, each of them involving
the GBs in one way or another, revealing that twin-
ning arises from an intricate interplay between dis-
location and GB processes. These studies have
shown that the ability of the GBs in a nanocrystal-
line microstructure under high stress to nucleate
partial dislocations at a high rate inevitably leads
to deformation twinning. Here we have gone
further by analyzing the resulting reactions
between the already formed twins and the dislo-
cations still coming out of the GBs. Of course,
these reactions must be considered together with
the variety of dislocation–dislocation reactions
going on in such a dense dislocation environment.
The process of deformation twinning can have
a two-fold effect on the mechanical properties of
the material. On one hand, it can facilitate the
deformation by adding additional slip systems or
by facilitating the transfer between existing slip
systems through dislocation–twin reactions. On the
other hand, the twin boundaries can repel certain
types of gliding dislocations and give rise to pile-
ups with consequent strain hardening of the
material. Our simulations suggest that in an unde-
formed nanocrystalline metal the grains are free of
dislocations [19], i.e. statistically stored dislo-
cations, as defined by Ashby [57], are not present.
Therefore, the dislocations nucleated from the GBs
early during the deformation can propagate freely
through the grain interiors. At this stage twinning
can only facilitate the deformation. At a later stage,
when the dislocation–dislocation and dislocation–
twin reactions have formed a dense network of
obstacles for the gliding dislocations (Figs. 8 and
9), the material should experience strain-hardening.
This scenario is supported by recent experiments
by Wang et al. [24] in which deformation twinning
in nanocrystalline and ultrafine grains with a grain
size of less than 300 nm of Cu has been observed.
The twinning appears unexpectedly after 6% plas-
tic strain in the regions of high stress at the GBs
in most of the larger grains. Consistent with the
above simulations, and those presented in [20] and
[21], the authors [24] suggest that the initiation of
twinning contributes to the strain-hardening of this
material by forming dislocation pile-ups at the
twin boundaries.
The propensity for twinning makes even a high-
SFE nanocrystalline fcc metal to behave, to some
degree, as if were a low-SFE coarse-grained metal.
As proposed in our previous work [19], analytically
this correspondence can be expressed by comparing
the ratio between the grain size and the average size
of the SFs produced by the Shockley partial dislo-
cations. When the grain size is very small, even in
high-SFE nanocrystalline metals, such as Al, this
ratio is small enough and comparable to that in low-
SFE metals or alloys. Of course, this similarity
 V. Yamakov et al. / Acta Materialia 51 (2003) 4135–4147
between coarse-grained and nanocrystalline
materials is expected to be only qualitative. In prac-
tice, the yield stress of nanocrystalline metals is
much higher, following the Hall–Petch relation.
Acknowledgements
VY, DW and SRP are supported by the US
Department of Energy, BES-Materials Science
under contract W-31-109-Eng-38. VY is also
grateful for support from the DOE/BES Compu-
tational Materials Science Network (CMSN). We
are grateful for grants of computer time on the
Cray-T3E at the John von Neumann Institute for
Computing in Jülich, Germany and on the Chiba
City Linux cluster at ANL.
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