Computational Materials Science 88 (2014) 124–130

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Computational Materials Science

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

Temperature effects on the generalized planar fault energies

and twinnabilities of Al, Ni and Cu: First principles calculations q
Lili Liu a,⇑, Rui Wang a, Xiaozhi Wu a, Liyong Gan b, Qunyi Wei c
a
Institute for Structure and Function, Chongqing University, 401331 Chongqing, PR China
b
Physical Sciences and Engineering Division, KAUST, 23955-6900 Thuwal, Saudi Arabia
c
College of Materials Science and Engineering, Chongqing University, 400044 Chongqing, PR China

a r t i c l e i n f o a b s t r a c t

Article history: Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus tem-
Received 19 November 2013 perature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the
Received in revised form 26 February 2014 temperature dependences of generalized planar fault energies have also been calculated by first-
Accepted 2 March 2014
principles calculations. It is found that the generalized planar fault energies reduce slightly with increas-
Available online 1 April 2014
ing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and
Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inher-
Keywords:
ent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with
Temperature
Generalized planar fault energy
increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent
Twinnability twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimen-
First-principles methods tal observations at ambient temperature.
! 2014 Elsevier B.V. All rights reserved.

1. Introduction
Dislocation-mediated slip and deformation twinning are two
major and competing modes of plastic deformation in face-
centered cubic (fcc) metals. There has been considerable interest
in these metals owing to the unique deformation mechanism they
exhibit [1–7]. The intrinsic stacking fault energy has been tradi-
tionally used to describe the ease with which a metal plastically
deforms by twinning in competing with dislocation-mediated slip.
However, the deformation mechanism in fcc metals cannot be
explained by means of the absolute value of intrinsic stacking fault
energy as described by the molecular dynamics (MD) simulations
[8–11]. Furthermore, MD simulations [8,9] and mechanical models
[12] reveal that generalized planar fault energy (GPFE) curve play a
critical role in the relevant deformation mechanism, especially the
competition between twinning partial nucleation and trailing
partial nucleation.
There have been three qualitative criteria based on the GPFEs
predicting the twinnabilities, which are closely related to the
The work is supported by the Natural Science Foundation of China (11104361,
q
intrinsic stacking fault energy csf , unstable stacking fault energy
cus and unstable twinning energy cut (see Table 1) [10–13]. The cri-
teria are proposed for different conditions: (1) crack tip twining,
(2) grain boundary twinning, (3) inherent twinning in perfect
materials without crack tip and grain boundary. The crack tip twin-
ning criterion (denoted by sa in Table 1), to quantify the propensity
of fcc metals to twin as opposed to slip at a crack tip, is proposed by
Tadmor and Bernstein (TB) [10,11] using an approach similar to
that of Rice [14]. The higher sa indicates a larger propensity for
twinning. The crack tip twinning criterion sa based on GPFEs has
been widely used to investigate the deformation behavior and
twinnabilities of fcc metals and their alloys: Ni and some selected
Ni alloys [15], Cu-Al alloys (with increasing Al content) [16],
Al-base systems (alloyed with Mg, Ca, Zn, Si, and Cu) [17,18],
Al, Cu, and Ni nanofilms and their bulk metals [19,20], L12 interme-
tallics Al3Sc and Al3Mg [21]. The grain boundary twinning criterion
(denoted by s in Table 1) proposed by Asaro and Suresh [12], which
is based on the relative occurrence of dislocation emission vs.
deformation twinning emission from grain boundary sources
(similar to that from a crack tip in fcc metals). Jin et al. [22]
employed s to investigate the deformation mechanisms of various
fcc metals at grain boundary, their results are in agreement with

11304403) and Project No. CQDXWL2012015 supported by the Fundamental

Research Funds for the Central Universities.
⇑ Corresponding author. Tel./fax: +86 023 65678367.
E-mail addresses: liulili0612@163.com (L. Liu), rcwang@cqu.edu.cn (R. Wang),
xiaozhiwu@cqu.edu.cn (X. Wu).
experimental observations of twinning in metals such as Cu and
Ni [4,5]. The criterions sa and s cannot be employed to reflect
the inherent twinnabilities of perfect fcc metals due to the assump-
tion of the existence of crack tip or grain boundary. The inherent

http://dx.doi.org/10.1016/j.commatsci.2014.03.005
0927-0256/! 2014 Elsevier B.V. All rights reserved.
 L. Liu et al. / Computational Materials Science 88 (2014) 124–130 125

Table 1
Three criterions of twinnabilites for crack tip twinning, grain boundary twinning and
(a) (b) (c)
inherent twinning based on GPFEs.

Twinning types Criterions Notes

Crack tip twinning
Grain boundary twinning
Inherent twinning
15 A 15 A 15 A
h iqffiffiffiffiffi
sa ¼ 1:136 # 0:151 ccussf ccusut ðsa > 0Þ
rffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
h " #i ffi 1 C A B
ðs > 0Þ
s ¼ 1 þ 2 1 # ccussf ccusut
2 B C A
$ %
2ðc #c Þ ð0 6 P ( 1Þ
P ¼ p6 arctan pffiffi3ðcus #csf Þ # p1ffiffi3 3 A B C
ut sf

4 C A B
5 B C A
twinning criterion (denoted by P in Table 1) for perfect fcc materi- 6 A B B
als without crack tip or grain boundary has been proposed by Li
et al. [13] based on the direct competition between twinning par- 7 C C C
tial nucleation and trailing partial nucleation. The inherent twinna- 8 B B B
bility is represented by P. 9 A A A
The above studies about GPFEs and twinnabilities of fcc metals
are confined at 0 K. It is lack of investigation of temperature effects 10 C C C
on the GPFEs, twinnabilities and other mechanical properties of 11 B B B
materials [23–26]. In this paper, the first-principles methods are 12 A A A
used to systematically examine the GPFEs and twinnabilities of
Al, Ni and Cu at different temperatures. A first-principles quasihar- Fig. 1. Selective schematic structures to explain the operations leading to the
monic approach is applied to predict the phonon free energy and formation of stacking fault and twin: (a) perfect sequence, (b) intrinsic stacking
fault (ISF) configuration imposed by displacing layers numbered 1–6 in the upper
volume versus temperature by using the density-functional pertur-
part, (c) two-layer twin structure imposed by sliding layers 1–5 in the upper part in
bation theory (DFPT). The vibrational free energy can be obtained similar fashion. All configurations separated from the rest by a 15 Å vacuum.
using the quasi-harmonic approximation (QHA), where the phonon
frequency only depends on the volume.
energies of 4 ! 4 ! 4 supercell with those of 5 ! 5 ! 5 supercell at
300 K and 600 K, and discover all the energy fluctuations between
2. Methods of calculation the 4 ! 4 ! 4 and 5 ! 5 ! 5 are less than 0.1%. Hence, the phonon
dispersion calculations for Al, Ni and Cu are performed using a
2.1. First-principles and phonon calculations 4 ! 4 ! 4 supercell with 64 atoms and 7 ! 7 ! 7 k-points grid
meshes for BZ integrations. For example, the phonon dispersion
The present calculations based on density functional theory along several symmetry directions for Cu is displayed in Fig. 2.
(DFT) are performed with the Vienna Ab initio Simulation Package Obviously, the band structures are in good agreement with those
(VASP) code [27]. The exchange–correlation functional is depicted from the inelastic neutron scattering measurement depicted by
by the generalized gradient approximation (GGA) [28] and the red circles [32,33].
electron–ion interactions are described by the full potential fro-
zen-core projector augmented wave (PAW) [29]. Spin polarized
calculations are performed in the case of Ni due to its ferromagetic 2.2. Temperature-dependent properties
nature. In order to calculate the GPFE curves of Al, Ni and Cu accu-
rately at different temperatures, the periodic supercell consisting In an effort to study the finite temperature thermodynamic
of 1 ! 1 slab geometry has been used with 12 atomic planes properties and twinnabilities of Al, Ni and Cu, we use the first-
arranged into a perfect sequence " " "ABCABCABCABC" " ". As shown principles quasiharmonic approach to describe the Helmholtz free
in Fig. 1, the GPFE curves for the (1 1 1)/[1 1 2] system are calculated
8
by displacing the parts of the model along the [1 1 2] direction in
two operations. In the first process, planespffiffiffi numbered 1–6 are dis-
placed along [1 1 2] over a distance a0 = 6 and the stacking fault
" " "ABCABCBCABCA" " " is created. In the second process, planes 6
Frequency (THz)

numbered 1–5 are then displaced in a similar fashion and the

deformation twin " " "ABCABCBABCAB" " " is generated. 15 Å thick
vacuum region in the direction normal to the (1 1 1) plane between
the slabs is added to avoid interactions with periodic images. For 4
these cells, a 21 ! 21 ! 2 k-points mesh and a 550 eV energy cutoff
of the wavefunction are employed based on our tests. The total
energy is converged numerically to less than 1 ! 10#6 eV=atom
2
with respect to electronic self-consistency. All the atoms in the
supercell are allowed to relax along the direction perpendicular
to the (1 1 1) plane in order to minimize the forces and stresses.
Phonon calculations are performed for Al, Ni, Cu by using the 0
PHONOPY [30] package which can support VASP code [27] to G X W K G L
calculate force constants from forces on atoms with atomic finite Wave vector
displacements in the supercell directly in the framework of
Fig. 2. Calculated phonon dispersion (black solid lines) along several symmetry
density-functional perturbation theory (DFPT) [31]. The chosen directions for fcc Cu, compared to the inelastic neutron scattering measurement
supercell size strongly influences on the thermal properties. To [32,33] (red circles). (For interpretation of the references to colour in this figure
obtain a reasonable supercell size, we compare the vibrational free legend, the reader is referred to the web version of this article.)
126 L. Liu et al. / Computational Materials Science 88 (2014) 124–130

−3.4 13.0
(a) (b)
0K
12.8
−3.6
Free energy (eV)

Volume (A3)
12.6

−3.8

12.4

−4.0
1000K
12.2

−4.2 12.0
9.5 10.5 11.5 12.5 13.5 14.5 15.5 0 200 400 600 800 1000
3 Temperature (K)
Volume (A )

Fig. 3. (a) The calculated Helmholtz free energy F as a function of the unit cell volume between 0 and 1000 K at every 100 K for Cu. The values depicted by the crosses are the
equilibrium volumes at corresponding temperatures, which are determined from the corresponding minimum values of the Helmholtz free energies. (b) The equilibrium
volume as a function of temperature for Cu.

energy F at temperature T and volume V [34]. Due to the nature of where E0 ðVÞ is the static energy at 0 K without the zero-point vibra-
quasiharmonic approach, the anharmonic contributions are trea- tional energy, F el ðV; TÞ represents the thermal electronic contribu-
ted only in an approximate fashion via the volume dependence tion to free energy which is particularly important for metals due
of ground-state energy and the temperature dependence of the to the non-zero electronic density at the Fermi level, and F v ib ðV; TÞ
vibrational density of states [35]. Quasiharmonic approach let is the phonon free energy arising from the lattice vibrations. The
one take into account the anharmonicity of the potential at first or- E0 ðVÞ and F el ðV; TÞ can be obtained from the first principles DFT
der: vibrational properties can be understood in terms of the exci- calculations directly. The phonon free energy under quasiharmonic
tation of the noninteracting phonon. The Helmholtz free energy approach can be expressed as
FðV; TÞ can be approximated as X$1 %
F v ib ðV; TÞ ¼ !hxqk þ kB T lnð1 # e#!hxqk =kB T Þ ð2Þ
FðV; TÞ ¼ E0 ðVÞ þ F el ðV; TÞ þ F v ib ðV; TÞ ð1Þ qk
2

Table 2
Temperature (K) effects on lattice constants (Å), stacking fault energies (mJ m#2) and twinnabilities of Al, Ni and Cu.

Metal T a csf cus cut 2ctsf sa s P

Al 0 4.054 142 185 236 128 0.902 1.069 0

4.033a, 4.039b 162k, 124m 189k, 163m 238k, 242m 113n, 112p – – –
300 4.072, 4.050a, 4.049c 134, 166r, 120s 174 223 122, 128r 0.899 1.065 0
600 4.105, 4.082a, 4.087c 122 156 201 112 0.896 1.056 0
Ni 0 3.531 122 299 364 138 0.974 1.339 0.498
3.522d 125m, 110t, 305x 233m, 273t 309m, 324t 110n, 140p – – –
300 3.540, 3.524e, 3.529f 120, 125y, 262x 293 357 136, 86r 0.973 1.338 0.496
600 3.554, 3.538e, 3.548f 117 282 345 132 0.972 1.334 0.489
1000 3.576, 3.563e, 3.571f 112 267 327 126 0.969 1.327 0.474
Cu 0 3.634 39 177 197 43 1.042 1.518 0.778
3.603g, 3.640h 41h, 40m, 21x 181h, 171m 200h, 192m 40n, 72p – – –
300 3.658, 3.614f, 3.615i 38, 45z, 15x 172 193 42, 48r 1.041 1.510 0.762
600 3.679, 3.632f, 3.633i 36 162 182 40 1.039 1.507 0.758
1000 3.712, 3.667g, 3.662i 39 150 170 41 1.033 1.484 0.740
a
At 50, 300 and 600 K from Ref. [37].
b
Ref. [43] obtained from ab initio calculations.
c
At 293 and 576 K from Ref. [38].
d
Ref. [44] calculated from first-principles calculations.
e
At 293, 578 and 1007 K from Ref. [39].
f
At 302, 541 and 994 K from Ref. [40].
g
At 100, 295, 577 and 1033 K from Ref. [41].
h
Ref. [16] obtained from ab initio calculations.
i
At 293, 573 and 973 K from Ref. [42].
k
Ref. [17] obtained from ab initio calculations.
m
Ref. [20] calculated from first-principles calculations.
n
Ref. [49] obtained from first-principles calculations.
p
Ref. [50] obtained from first-principles calculations.
r
At 300 K from Ref. [46].
s
At room temperature from Ref. [47].
t
Ref. [15] obtained from ab initio calculations.
x
Ref. [35] obtained from molecular dynamics simulations.
y
At room temperature from Ref. [45].
z
At room temperature from Ref. [48].
 L. Liu et al. / Computational Materials Science 88 (2014) 124–130 127

0.30 0.4
(a) Al (b) Ni
0.25 I II
0K 0.3
0.20 300 K
600 K
γ (J/m2)

γ (J/m2)
0.15 0.2
γ
ut

0.10 γ
us
0.1 0K
γ
sf 300 K
0.05 2γ
tsf 600 K
1000 K
0 0
0 0.5 1.0 1.5 2.0 0 0.5 1.0 1.5 2.0
Displacement along <112> (a/61/2) Displacement along <112> (a/61/2)

0.20 (c) Cu

0.15
γ (J/m2)

0.10

0K
0.05
300 K
600 K
1000 K
0
0 0.5 1.0 1.5 2.0
Displacement along <112> (a/61/2)

Fig. 4. Temperature effects on the GPFE curves of (a) Al, (b) Ni, and (c) Cu metals. The discrete points denote the values of DFT calculations; solid, dash–dot, dotted and dashed
curves indicate the results obtained from polynomial fitting.

where kB is the Bolzmann’s constant, h ! represents the reduced
Planck constant, and xqk is the frequency of the phonon with wave
vector q and polarization k. The summation is over all three phonon
branches k and over all wave vectors q in the first Brillouin zone.
The phonon frequency is constructed from forces, resulting from
displacements of certain atoms in the supercell, calculated by VASP
code.
We have calculated the static energy E0 ðVÞ, thermal electronic
contribution F el ðV; TÞ, and phonon free energy F v ib ðV; TÞ at 16 vol-
ume points for Al, Ni and Cu. The equilibrium volume at tempera-
ture T is determined by fitting the Helmholtz free energy F versus
volume V (F # V) data points according to the Vinet equation of
state (EOS) [36]. Taking Cu as an example, Fig. 3(a) shows the val-
ues of Helmholtz free energy F as a function of unit cell volume at
every 100 K between 0 and 1000 K, and the minimum value of
every fitted curve depicted by the cross is the equilibrium volume
at corresponding temperature. In Table 2, we give the temperature
dependent equilibrium lattice constants for Al, Ni and Cu in our
calculation, and it is shown that the results agree well with the
available experimental results at different temperatures [37–42]
and the previous DFT calculations at 0 K [43,44,16]. It is important
to note that experimental data reported in the literature are based
on various experimental techniques. There is some difference in
the experimental data itself. Besides, the thermal expansion is
obvious as the equilibrium volume increasing (see Fig. 3(b)).
3. Results and discussion
The calculated temperature-dependent GPFE curves for Al, Ni
and Cu are plotted in Fig. 4. The first half of each GPFE curve is cre-
ated by sliding layers 1–6 relative to layers 7–12 along pffiffiffi[1 1 2]
through one twinning partial Burgers vector jbp j ¼ a0 = 6, and
the second half is then constructed by sliding layers 1–5 in a sim-
ilar fashion, resulting in the generation of a two-layer twin [15].
The first and the second maxima of each GPFE curve are unstable
stacking fault energy cus and unstable twinning energy cut , respec-
tively. The first and the second minima are intrinsic stacking fault
energy csf and twin stacking fault energy 2ctsf , which can be mea-
sured experimentally. In this paper, the temperature dependent
GPFE curves of Ni are performed within the spin-polarized calcula-
tions due to its ferromagnetic nature. However, we have also com-
pared the spin-polarized csf with the non-polarized one for fixed
temperature in order to investigate whether the magnetic calcula-
tions influence the values of GPFE. We find that the csf at 300 K are
120 and 112 mJ m#2 for magnetic and non-magnetic Ni, respec-
tively. The csf predicted from magnetic Ni agree well with the
experimental value at room temperature )125 mJ m#2 [45]. The
temperature dependence of the four typical energies (csf ; cus ; cut ,
2ctsf ) of this work and other theoretical and experimental results
are tabulated in Table 2. It is worth mentioning that there is some
difference between our calculations and previous molecular
128 L. Liu et al. / Computational Materials Science 88 (2014) 124–130

1.6
(a) (b)
1.05

1.4
1.00
a

τ
τ

0.95
Al 1.2 Al
Ni Ni
Cu Cu
0.90

1.0
0 300 600 1000 0 300 600 1000
Temperature (K) Temperature (K)

1.0
(c) (d)
0.8
0.9

0.6
0.8
tw
σ /σ
P

0.4
tr

0.7 Al
Al
Ni
Ni
0.2 Cu
Cu
0.6

0.0
0.5
0 300 600 1000 0 300 600 1000
Temperature (K) Temperature (K)

Fig. 5. Temperature effects on twinnabilities (a) sp for crack tip twinning, (b) s for grain boundary twinning, (c) P for inherent twinning of Al, Ni and Cu, and (d) the ratio of
the ideal shear strengths (rtr =rtw ). Filled five-pointed stars, triangles and circles represented Al, Ni and Cu, respectively.

dynamics simulations [35], and it may be resulted from the differ-
ent atomic potential employed. However, the present data agree
with the available experimental results at finite temperatures
[45–48] and the previous first principles calculations at 0 K with-
out the effect of zero-point vibrational energy [15–17,20,49,50].
It should be mentioned that the present calculated value
(csf ¼ 122 mJ m#2 ) at 0 K for Ni is in fairly good agreement with
the previous theoretical value (csf ¼ 124 mJ m#2 [23]) at 0 K con-
sidering the zero-point vibrational energy as well. For all calcu-
lated Al, Ni and Cu, we find the typical energies decrease with
increasing temperature except for the csf of Cu at 1000 K, since
thermal expansion may soften the stacking fault configuration at
high temperatures.
Twinnabilities (sa ; s; P) calculated from the typical energies of
Al, Ni and Cu are listed in Table 2. In order to observe the twinna-
bilities change trend with temperature, the calculated twinnabili-
ties are also shown in Fig. 5(a–c). It is found that the
twinnabilities decrease rather slowly with increasing temperature
in the same materials. The previous experiments showed that
nanostructure Cu did not deform by twinning at room temperature
but produced large quantity of deformation twins at liquid nitro-
gen temperature [7]. This result is in accordance with that low
temperature can promote deformation twinning.
Sorting Al, Ni and Cu according to their twinnabilities, we
obtain the ranking at different temperatures: Al < Ni < Cu, which
is entirely consistent with the previous theoretical ranking at 0 K
[11–13] and the experimental ranking [51] at ambient tempera-
ture (about 300 K). cus and cut of Al are only slightly higher than
that of Cu (see Table 2). However, csf of Al is almost three times lar-
ger than that of Cu at the same temperature. Therefore, it is not dif-
ficult to understand that Cu exhibits the strongest tendency to
display twinning modes whereas Al has the lowest twinnabilities
due to its high intrinsic stacking fault energies at different temper-
atures. The calculated sa in this paper of Ni and Cu at 0 K are 0.974
and 1.042, respectively, which agree well with the previous calcu-
lations 0.987 of Ni [15] and 1.05 of Cu [16].
As shown in Table 2, Ni and Cu have the inherent twinnabilities
(P > 0) at 0 ) 1000 K. The inherent twinnabilities of perfect fcc
metals are firstly introduced by Li et al. based on competition
between twinning partial nucleation and trailing partial nucle-
ation, which provide a physical insight to understand twinnability
from crystallographic orientation and fault energy parameters. In
contrast, Al does not exhibit inherent twinnabilities due to P ¼ 0
at 0 ) 600 K. These results are in consistent with that deformation
twinning has never been observed in coarse-grained Al. However,
crack tip twinning and grain boundary twinning can occur in Al.
This is also consistent with the experimental observation at ambi-
ent temperature (about 300 K), that twinning rarely occurs in Al
except at crack tips [52] due to high stress concentration. Further-
more, in nanocrystalline Al at ambient temperature, deformation
 L. Liu et al. / Computational Materials Science 88 (2014) 124–130 129

Table 3
Predicted ideal shear stresses (rtr ; rtw ) and twinning stress (rcrit ) at different temperatures for Al, Ni and Cu (present work), compared with previous calculations at 0 K. All values
are in units of MPa.

0K 300 K 600 K 1000 K

This work Previous [49] This work
Al rtr 1076 (812) 1006 (748) 882 (640) –
rtw 1848 (1788) 1940 1732 (1680) 1524 (1488) –
rtr 0.582 (0.454) 0.581 (0.445) 0.579 (0.430) –
rtw
rcrit 184 220 175 158 –
Ni rtr 4254 (3864) 4148 (3764) 3946 (3578) 3670 (3316)
rtw 5338 (5284) 4680 5216 (5156) 4970 (4924) 4660 (4596)
rtr 0.797 (0.731) 0.795 (0.730) 0.794 (0.727) 0.787 (0.721)
rtw
rcrit 303 250 297 288 272
Cu rtr 3070 (2924) 2924 (2820) 2744 (2626) 2436 (2314)
rtw 3412 (3346) 3380 3288 (3258) 3092 (3042) 2750 (2712)
rtr 0.900 (0.874) 0.889 (0.865) 0.887 (0.863) 0.886 (0.853)
rtw
rcrit 122 120 120 114 107

twinning has been observed in recent simulations and experiments
[4,6,53,54]. For example, MD simulations predict that nanocrystal-
line Al deforms via partial dislocation emission from grain bound-
aries, which consequently produces deformation twins [4]. The
results have also been verified by experimentally in nanocrystal-
line Al powder at liquid nitrogen temperature and in nanocrystal-
line Al film.
The twinnability approach provides a qualitative measure of
whether or not fcc metals will twin. It does not address the twin
nucleation issue, that is, at what stress fcc metals will twin. The
ideal shear stresses rtr and rtw are related to the stresses necessary
for the nucleation of trailing partial and twinning partial, respec-
tively. Both of them can be obtained from the derivative of the
GPFE curves. The ideal shear stresses of Al, Ni and Cu at different
temperatures are listed in Table 3 in comparison with the results
from previous theoretical calculations [49] at 0 K. The values in
parentheses are obtained by a simple way rtr ¼ pðcusb#p csf Þ and
rtw ¼ pðcutb#p csf Þ with bp the Burgers vector. rtr =rtw of Al, Ni and Cu
at different temperatures is plotted in Fig. 5(d). The ideal shear
stresses and rtr =rtw decrease with increasing temperature, all of
them have the same change trends with the twinnabilities.
Although the ideal shear stresses of Ni and Cu are larger than that
of Al, the twinnability is dominated by rtr =rtw . It is obvious that
rtr =rtw of Al is the smallest comparing with Ni and Cu, which
can also demonstrate that Al has the lowest twinnability. Clearly,
because the ideal shear stresses do not incorporate the dislocation
effects, they are an order of magnitude larger than those observed
in fcc metals. If one considers the three-layer twin nucleus
suggested by the Mahajan and Chin twinning mechanism [55]
and assumes twin width d to be much larger than dislocation core
width w (w=d * 1), the twinning stress can be written as
[49,56,57]
$ %
5 2c þ csf 2
rcrit ¼ cut þ tsf # ðc þ csf Þ
18bp 2 9bp us
Eq. (3) reveals that twinning stress rcrit is determined from the four
typical energies (csf ; cus ; cut , 2ctsf ). It has been used to predict cor-
rectly the twinning stresses in several fcc metals and alloys. Com-
puted values of the twinning stress at different temperatures
using Eq. (3) for Al, Ni and Cu are listed in Table 3. It can be seen
that the results at 0 K agree well with the previous calculations
[49]. The values of twinning stress decrease with increasing tem-
perature in the same materials. The decrease in the twinning stress
indicates that the twinnabilities increase with increasing tempera-
ture and therefore there is an opposite change trend with the
results obtained from the above three typical criteria. It may be
resulted from that dislocation-mediated slip and deformation
twinning are two major and competing modes of plastic deforma-
tion in fcc metals. In other words, the twinnability is dominated
by the ratio of the twinning stress and the Peierls stress (the mini-
mum external stress to move a dislocation), not only the twinning
stress. It is valuable to note that strain rate and grain size can affect
the twinnability [4–7,58]. The three criterions used here are not suf-
ficient to predict the effects of strain rate and grain size, which
should refer to MD simulations and experiments [4–7,58].
4. Conclusions
In summary, temperature effects on GPFEs and twinnabilities of
Al, Ni and Cu are investigated by the first-principles methods. It is
found that csf ; cus and cut slightly decrease with increasing temper-
ature. The twinnabilities of Al, Ni and Cu are examined using the
three criterions for crack tip twinning, grain boundary twinning
and inherent twinning at different temperatures. The twinnabili-
ties also reduce slightly with increasing temperature. Ni and Cu
have the twinnabilities for perfect crystals besides the crystals
with grain boundary and crack tips at different temperatures.
However, Al does not exhibit inherent twinnability except for Al
with grain boundary or crack tip. The results are in agreement with
the previous theoretical studies at 0 K and experimental observa-
tions at ambient temperature.
Appendix A. Supplementary material
Supplementary data associated with this article can be found, in
the online version, at http://dx.doi.org/10.1016/j.commatsci.2014.
03.005.
References
ð3Þ
[1] Y.M. Wang, M.W. Chen, F.H. Zhou, E. Ma, Nature 419 (2002) 912.
[2] K.M. Youssef, R.O. Scattergood, K.L. Murty, J.A. Horton, C.C. Kock, Appl. Phys.
Lett. 87 (2005) 091904.
[3] X.L. Liao, F. Zhou, E.J. Lavernia, D.W. He, Y.T. Zhu, Appl. Phys. Lett. 83 (2003)
5062.
[4] X.Z. Liao, Y.H. Zhao, S.G. Srinivasan, Y.T. Zhu, R.Z. Valiev, D.V. Gunderov, Appl.
Phys. Lett. 84 (2004) 592.
[5] X.L. Wu, Y.T. Zhu, E. Ma, Appl. Phys. Lett. 88 (2006) 121905.
[6] X.L. Wu, X.Z. Liao, S.G. Srinivasan, F. Zhou, E.J. Lavernia, R.Z. Valiev, Y.T. Zhu,
Phys. Rev. Lett. 100 (2008) 095701.
[7] Y.T. Zhu, X.Z. Liao, X.L. Wu, Prog. Mater. Sci. 57 (2012) 1.
[8] H.V. Swygenhoven, P.M. Derlet, A.G. Froseth, Nat. Mater. 3 (2004) 399.
[9] A.G. Frøseth, P.M. Derlet, H.V. Swygenhoven, Appl. Phys. Lett. 85 (2004) 5863.
[10] N. Bernstein, E.B. Tadmor, Phys. Rev. B 69 (2004) 094116.
[11] E.B. Tadmor, N. Bernstein, J. Mech. Phys. Solids 52 (2004) 2507.
[12] R.J. Asaro, S. Suresh, Acta Mater. 53 (2005) 3369.
[13] B.Q. Li, M.L. Sui, S.X. Mao, J. Mater. Sci. Technol. 27 (2011) 97.
130 L. Liu et al. / Computational Materials Science 88 (2014) 124–130

[14] J.R. Rice, J. Mech. Phys. Solids 51 (2003) 765. [36] P. Vinet, J.H. Rose, J. Ferrante, J.R. Smith, J. Phys. Condens. Matter 1 (1989)
[15] D.J. Siegel, Appl. Phys. Lett. 87 (2005) 121901. 1941.
[16] S. Kibey, J.B. Liu, D.D. Johnson, H. Sehitoglu, Appl. Phys. Lett. 89 (2006) 191911. [37] K. Wang, R.R. Reeber, Philos. Mag. A 80 (2000) 1629.
[17] M. Muzyk, Z. Pakiela, K.J. Kurzydlowski, Scr. Mater. 64 (2011) 916. [38] A.J. Cornish, J. Burke, J. Sci. Instrum. 42 (1965) 212.
[18] P. Kwasniak, M. Muzyk, H. Garbacz, K.J. Kurzydlowski, Mater. Lett. 94 (2013) [39] I.K. Suh, H. Ohta, Y. Waseda, J. Mater. Sci. 23 (1988) 757.
92. [40] H.W. Newkirk Jr., H.H. Sisler, J. Am. Ceram. Soc. 41 (1958) 93.
[19] A. Datta, U.V. Waghmare, U. Ramamurty, Scr. Mater. 60 (2009) 124. [41] P.C. Gehlen, Rev. Sci. Instrum. 40 (1969) 715.
[20] A. Datta, A. Srirangarajan, U.V. Waghmare, U. Ramamurty, A.C. To, Comput. [42] R.O. Simmons, R.W. Balluffi, Phys. Rev. 129 (1963) 1533.
Mater. Sci. 50 (2011) 3342. [43] D.J. Siegel, L.J. Hector Jr., J.B. Adams, Phys. Rev. B 67 (2003) 092105.
[21] J. Wu, L. Wen, B.Y. Tang, L.M. Peng, W.J. Ding, Solid State Sci. 13 (2011) 120. [44] D.J. Siegel, J.C. Hamilton, Phys. Rev. B 68 (2003) 094105.
[22] Z.H. Jin, S.T. Dunham, H. Gleiter, H. Hahn, P. Gumbsch, Scr. Mater. 64 (2011) [45] C.B. Carter, S.M. Holmes, Philos. Mag. 35 (1977) 1161.
605. [46] L.E. Murr, Interfacial Phenomena in Metals and Alloys, Addison Wesley
[23] S.L. Shang, W.Y. Wang, Y. Wang, Y. Du, J.X. Zhang, A.D. Patel, Z.K. Liu, J. Phys. Reading, MA, 1975.
Condens. Matter 24 (2012) 155402. [47] R.H. Rautioaho, Phys. Status Solidi B 112 (1982) 83.
[24] S.L. Shang, C.L. Zacherl, H.Z. Fang, Y. Wang, Y. Du, Z.K. Liu, J. Phys. Condens. [48] C.B. Carter, I.L. Ray, Philos. Mag. 35 (1977) 189.
Matter 24 (2012) 505403. [49] S. Kibey, J.B. Liu, D.D. Johnson, H. Sehitoglu, Acta Mater. 55 (2007) 6843.
[25] A.M. Iskandarov, S.V. Dmitriev, Y. Umeno, Phys. Rev. B 84 (2011) 224118. [50] S. Crampin, K. Hampel, D.D. Vvedensky, J.M. Maclaren, J. Mater. Res. 5 (1990)
[26] W. Zhou, Y. Zhang, H. Sun, C.F. Chen, Phys. Rev. B 86 (2012) 054118. 2107.
[27] G. Kresse, J. Furthmuller, Phys. Rev. B 54 (1996) 11169. [51] A.T. English, G.Y. Chin, Acta Metall. 13 (1965) 1013.
[28] J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244. [52] R.C. Pond, L. Garcia, in: Electron Microscopy and Analysis, IOP, Cambridge,
[29] G. Kresse, D. Joubert, Phys. Rev. B 59 (1999) 1758. 1981.
[30] A. Togo, F. Oba, I. Tanaka, Phys. Rev. B 78 (2008) 134106. [53] V. Yamakov, D. Wolf, S.R. Phillpot, H. Gleiter, Acta Mater. 50 (2002) 5005.
[31] Kresse G, Marsman M, Furthmüller J, VASP the Guide <http://cms.mpi.univie. [54] M. Chen, E. Ma, K.J. Hemker, H. Sheng, Y. Wang, X. Cheng, Science 300 (2003)
ac.at/vasp/>. 1275.
[32] S. de Gironcoli, Phys. Rev. B 51 (1995) 6773. [55] S. Mahajan, G.Y. Chin, Acta Metall. 21 (1973) 1353.
[33] S.Y. Savrasov, D.Y. Savrasov, Phys. Rev. B 16 (1996) 487. [56] S.A. Kibey, L.L. Wang, J.B. Liu, H.T. Johnson, H. Sehitoglu, D.D. Johnson, Phys.
[34] J.A. Moriarty, J.F. Belak, R.E. Rudd, P. So"erlind, F.H. Streitz, L.H. Yang, J. Phys. Rev. B 79 (2009) 214202.
Condens. Matter 14 (2002) 2825. [57] Y.F. Wen, J. Sun, Scr. Mater. 68 (2013) 759.
[35] R. Meyer, L.J. Lewis, Phys. Rev. B 66 (2002) 052106. [58] J.Y. Zhang, P. Zhang, R.H. Wang, G. Liu, G.J. Zhang, J. Sun, Phys. Rev. B 86 (2012)
064110.