Journal of Physics and Chemistry of Solids xxx (xxxx) xxx

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Journal of Physics and Chemistry of Solids

journal homepage: http://www.elsevier.com/locate/jpcs

Density functional theory calculations of the double gamma prime Ni3Ta

phase under pressure: Structural, mechanical, and electronic properties
Pan Li, Jianxin Zhang *, Youjian Zhang, Huixin Jin, Wenyang Zhang, Cheng Xu, Yiqun Du,
Shimeng Zhao
Key Laboratory for Liquid-Solid Structural Evolution & Processing of Materials (Ministry of Education), School of Materials Science and Engineering, Shandong
University, Jinan, 250061, PR China

A R T I C L E I N F O A B S T R A C T

Keywords: In this study, we investigated the structural, mechanical, and electronic properties of the γ00 -Ni3Ta (body-
Electronic properties centered tetragonal structure) phase under various pressures using first-principles methods. The negative for­
First-principles calculations mation enthalpy indicated that γ0 0 -Ni3Ta is energetically stable when external pressure is applied. The elastic
Intermetallics
constant and polycrystalline elastic moduli were calculated using the stress–strain and Voigt–Reuss–Hill ap­
Mechanical properties
proximations methods. The results showed that γ0 0 -Ni3Ta is mechanically stable and ductile. The mechanical
anisotropies of γ0 0 -Ni3Ta were measured using the elastic anisotropic indexes (AU, AB, and AG, and A1, A2, and A3)
and the calculated results suggest that γ0 0 -Ni3Ta is anisotropic. In addition, the sound velocities and Debye
temperatures were calculated. Finally, the electronic densities of states were investigated to determine the in­
ternal mechanisms responsible for the structural and mechanical properties of γ0 0 -Ni3Ta.

1. Introduction
Nickel-based superalloys are important high temperature materials,
which are used widely in modern aircraft engine parts, such as turbine
disks, rings, and blades. Due to the increasing requirements of the
aerospace field, improving the high temperature properties of superal­
loys has become a focus of research. However, the traditional
strengthening phase comprising γ0 -Ni3Al cannot achieve adequate per­
formance, especially at high temperatures. Studies have shown that the
mechanical properties of superalloys can be greatly enhanced by adding
Ta [1–4], which promotes the formation of the γ00 -Ni3Ta phase [5].
Moreover, it has been reported that the maximum temperature for the
stability of γ00 -Ni3Ta is higher than that for γ0 -Ni3Al [6,7]. Thus, it is
important to study γ00 -Ni3Ta as a promising strengthening phase. Pre­
vious investigations have studied γ00 -Ni3Ta experimentally and theoret­
ically. In particular, Shaipov et al. determined the phase diagram for the
Ni–Ta system and demonstrated the existence of the γ00 -Ni3Ta phase at
1200–1375 K [8]. Firstov et al. confirmed the stability of γ00 -Ni3Ta based
on X-ray diffraction and differential scanning calorimetry analyses [9].
Wang et al. theoretically investigated the mechanism that allows Ta to
occupy Ni3Al and found that Ta tends to substitute at the Al site [10].
Zhou et al. calculated the structural, electronic, and elastic properties of
Ni–Ta binary compounds, and the results suggested the structural sta­
bility of γ00 -Ni3Ta [11].
Mechanical properties play important roles in solid materials and
they can provide information regarding the structural stability, stiffness,
and electronic properties of materials. Thus, it is necessary to study the
mechanical properties of γ00 -Ni3Ta to obtain a better strengthening ef­
fect. Recently, density functional theory calculations have been
employed for accurately predicting the mechanical properties of mate­
rials. In particular, Shi et al. conducted first-principles calculations for
the h-WC/γ-Fe interface, and the stability of the h-WC(0001)/γ-Fe (111)
interface was characterized based on the adhesion and interfacial energy
[12]. Zhong et al. investigated the physical and chemical properties of
Bi3TeBO9, and the results indicated that Bi3TeBO9 is mechanically and
dynamically stable [13]. Moreover, it has been shown that the physical
and chemical properties of materials are influenced by an applied
external pressure [14]. Hou et al. investigated the structural, elastic,
thermodynamic, and electronic properties of Ni3X under pressure using
first-principles methods [15]. The mechanical, electronic, and thermo­
dynamic properties of Mg2Sr were investigated under various pressures
by Mao et al. [16]. To the best of our knowledge, the effects of external
pressure on the structure of γ00 -Ni3Ta as well as its mechanical and
electronic properties have not been investigated theoretically. Thus, it

* Corresponding author.
E-mail address: jianxin@sdu.edu.cn (J. Zhang).

https://doi.org/10.1016/j.jpcs.2019.109248
Received 15 May 2019; Received in revised form 26 October 2019; Accepted 28 October 2019
Available online 31 October 2019
0022-3697/© 2019 Elsevier Ltd. All rights reserved.

Please cite this article as: Pan Li, Journal of Physics and Chemistry of Solids, https://doi.org/10.1016/j.jpcs.2019.109248
P. Li et al. Journal of Physics and Chemistry of Solids xxx (xxxx) xxx

would be beneficial to study the effects of external pressure on γ00 -Ni3Ta. Table 1
The remainder of this paper is organized as follows. Details of the Equilibrium lattice parameters a (Å) and c (Å), ratio of c/a, volume V (Å3), and
calculations conducted based on the density functional theory are formation enthalpy ΔH (KJ/mol) for γ0 0 -Ni3Ta, compared with reference results.
described in Section 2. The structural properties, polycrystalline moduli, Methods a c c/a V ΔH
elastic anisotropy, Debye temperature, and electronic properties are Exp [25]. 3.627 7.455 2.055 98.071 –
presented in Section 3. Finally, we give our conclusions in Section 4. Cal [11]. 3.724 7.527 2.021 104.386 28.33
Cal [26]. – – – – 35.29
2. Details of calculations This study 3.698 7.603 2.056 103.984 29.23

In this study, all of the calculations were conducted using the Cam­ In general, the structural stability of a material is evaluated based on
bridge Serial Total Energy Package (CASTEP) code, which is based on the formation enthalpy. A negative formation enthalpy indicates that a
the density functional theory [17–19]. The generalized gradient structure is thermodynamically stable, whereas a positive value implies
approximation with the Perdew–Burke–Ernzerhof functional was that a structure is unstable. The formation enthalpy can be calculated
employed to represent the electronic exchange–correlation potentials using the following expression:
[20,21]. Ultra-soft pseudo-potentials were selected to describe the in­
teractions between valence electrons and the ionic core [22]. The ΔHðNi3 TaÞ ¼
1 Ni3 Ta
E 6ENi 2ETa
�
(1)
solid ;
Broyden–Fletcher–Goldfarb–Shanno method was used for geometry 8 total solid

optimization [23]. The cut-off energy for the plane wave basis and the
where ENi 3 Ta
total is the total energy of the γ -Ni3Ta unit cell containing six Ni
00
k-points for the Brillouin zone were set as 400 eV and 7 � 7 � 3,
respectively [24]. The convergence parameters for geometrical optimi­ atoms and two Ta atoms under various pressures, and ENi Ta
solid and Esolid
zation comprised an energy change per atom within 1.0 � 10 5 eV, denote the energies of one Ni atom and one Ta atom in the bulk state
maximum residual force within 0.03 eV/Å, maximum stress within under various pressures, respectively.
0.05 GPa, and maximum atomic displacement within 1.0 � 10 3 Å. In According to Table 1, we calculated the formation enthalpy of
order to investigate the effects of pressure on γ00 -Ni3Ta, the applied γ00 -Ni3Ta at 0 GPa as 29.23 kJ/mol. This value differs only slightly
equivalent hydrostatic pressures varied from 0 to 120 GPa during the from those calculated in other studies, i.e., 28.33 and 35.29 kJ/mol,
geometry optimization process. The elastic constants and density of thereby demonstrating the reliability of our calculations. Fig. 2 clearly
states were calculated for γ00 -Ni3Ta Based on the optimized structure. shows that the formation enthalpies calculated for γ00 -Ni3Ta were
negative, and thus it is thermodynamically stability. Moreover, the
3. Results and discussion formation enthalpy decreased as the external pressure increased.
Elastic constants have important roles in materials because they
3.1. Structural properties connect the mechanical properties of a material with its dynamic char­
acteristics, such as the response of the crystal to forces, mechanical
The γ00 -Ni3Ta phase has a body-centered tetragonal structure and its stability, and stiffness. For a tetragonal crystal with symmetric opera­
space group is I4/mmm (No. 139) [25]. As shown in Fig. 1, the unit cell tions, the six independent elastic constants comprise C11, C12, C13, C33,
of γ00 -Ni3Ta contains six Ni atoms and two Ta atoms, where the Ni atoms C44, and C66, which can be described as follows.
occupy 2b (0, 0, 1/2) and 4d (0, 1/2, 1/4) Wyckoff sites, and the Ta 2
C11 C12 C13 0 0 0
3
atoms occupy 2a (0, 0, 0) Wyckoff sites. The lattice parameters and 6 C12 C11 C13 0 0 0 7
6 7
volume calculated for γ00 -Ni3Ta at 0 GPa are shown in Table 1, together 6 C13 C13 C33 0 0 0 7
6 7​ (2)
with experimental data and other calculation results for comparison. As 6 0
6 0 0 C44 0 0 77
shown in Table, the calculated lattice parameters are in good agreement 4 0 0 0 0 C44 0 5
with the experimental values, thereby indicating the reliability of our 0 0 0 0 0 C66
calculations. An important criterion for determining whether a crystal is me­
chanically stable is that the elastic strain energy must be positive, i.e.,
the elastic constants of γ0 0 -Ni3Ta need to satisfy the following expressions
[27,28]: Cii> 0 (i ¼ 1, 3, 4, 6), C11–C12 > 0, C11þC33–2C13 > 0, and 2

Fig. 2. Formation enthalpies calculated for γ0 0 -Ni3Ta under various

Fig. 1. Crystal structure of γ0 0 -Ni3Ta phase. external pressures.

2
P. Li et al. Journal of Physics and Chemistry of Solids xxx (xxxx) xxx

(C11þC12)þC33þ4C13 > 0. The calculated values of Cij shown in Table 2

indicate that γ00 -Ni3Ta (body-centered tetragonal structure) exhibits
good mechanical stability under various applied pressures.

3.2. Polycrystalline moduli

The γ00 -Ni3Ta material is usually employed as a polycrystalline phase,

so it is useful to estimate its corresponding parameters. The poly­
crystalline moduli derived using the Voigt–Reuss–Hill method [29] are
presented in Fig. 3.
The bulk modulus (B) and shear modulus (G) were obtained using the
following expressions:
1
B ¼ ðBV þ BR Þ (3)
2

1
G ¼ ðGV þ GR Þ;
2 Fig. 3. Changes in the bulk modulus B, shear modulus G, and Young’s modulus
where the subscripts V and R denote the Voigt and Reuss approxima­
tions, respectively.
The Young’s modulus (E) and Poisson’s ratio (ν) were determined
using the bulk modulus (B) and shear modulus (G) as follows.
9BG
E¼
3B þ G
ν¼
3B 2G
2ð3B þ GÞ
Fig. 3 clearly demonstrates that the calculated bulk modulus (B),
shear modulus (G), and Young’s modulus (E) increased as the external
pressure increased, thereby indicating that the hardness of γ0 0 -Ni3Ta can
be improved by increasing the external pressure. Moreover, the calcu­
lated elastic properties of γ00 -Ni3Ta were highly dependent on the bulk
modulus (B) and Young’s modulus (E) because of their sensitivity to the
external pressure. The flat curve obtained for shear modulus (G) may be
explained by the slight changes in the elastic constants comprising C44
and C66.
The bulk modulus measures the ability of a material to resist changes
in volume. In general, a larger bulk modulus value indicates stronger
resistance to deformation. The bulk modulus values calculated for
γ00 -Ni3Ta increase with the external pressure, thereby indicating that it
becomes more difficult to compress as the applied external pressure
increases. Moreover, the bulk modulus can be used to characterize the
average bond strength for the atoms in solids. Fig. 3 shows that the
average bond strength calculated for the atoms in γ00 -Ni3Ta was
enhanced by the application of external pressure. The shear modulus
describes the capacity of a material to resist changes in shape. The shear
stiffness is greater when the shear modulus is higher. According to Fig. 3,
the slight change in the shear modulus suggests that the application of
pressure has little impact on the shear stiffness of γ00 -Ni3Ta. In addition,
the larger values of the shear moduli suggest strong directional bonding
between the atoms [30]. Thus, we conclude that the directional bonding
behavior in γ00 -Ni3Ta may be slightly improved by an external pressure.
Young’s modulus is also known as the tensile modulus and it represents
the stiffness of a solid material. A larger Young’s modulus corresponds to
(4)
E for γ00 -Ni3Ta under various pressures.
stronger covalent characteristics. According to Fig. 3, the increase in the
Young’s modulus indicates that the stiffness of γ00 -Ni3Ta is increased
under high applied pressures, which can be explained by enhanced co­
valent bonding.
(5)
Pugh proposed that the ratio of the bulk modulus relative to the shear
modulus B/G can be used to predict the brittleness or ductility of a
(6) material. Based on Pugh’s criterion [31], a material is ductile if B/G is
larger than 1.75, but brittle if the value is lower. According to Fig. 4, the
B/G values calculated for γ00 -Ni3Ta are larger than the critical value of
1.75, thereby indicating that γ00 -Ni3Ta is ductile. In addition, Poisson’s
ratio ν is often used to measure the capacity of a material to resist shear
deformation, where the ratio ranges from 1 to 0.5 [32]. A higher
Poisson’s ratio is associated with greater plasticity. The Poisson’s ratios
calculated for γ00 -Ni3Ta indicate its high plasticity under applied external
pressures. For metals, ν ranges from 0.25 to 0.42 [33]. As shown in
Fig. 4, the values calculated for ν all range from 0.25 to 0.42, thereby
indicating the metallic nature of γ00 -Ni3Ta.
Another parameter used for predicting the brittleness and ductility of
a material is the Cauchy pressure. For a tetragonal crystal, the Cauchy
pressure criteria [34] are C12–C66 and C13–C44. The Cauchy pressures
calculated for γ00 -Ni3Ta under various applied pressures are presented in
Table 3, where a positive value suggests that a material is ductile,
whereas a negative value denotes it is brittle [35]. The ductility of
γ00 -Ni3Ta according to B/G and v was correlated with its positive Cauchy
pressure.

Table 2
Elastic constants Cij (GPa) calculated for γ0 0 -Ni3Ta under various pressures.
P (GPa) C11 C12 C13 C33 C44 C66

0 354.8 250.9 222.4 322.7 118.0 129.1

20 403.3 281.4 251.2 406.0 150.7 165.0
40 503.1 365.3 318.4 532.3 181.9 196.9
60 593.7 438.0 391.7 630.8 212.7 222.2
80 695.9 527.4 476.6 725.3 238.5 247.0
100 766.9 584.2 529.5 816.5 264.5 281.8
Fig. 4. B/G and Poisson’s ratio ν calculated for γ0 0 -Ni3Ta under
120 856.2 660.5 599.9 906.3 289.7 327.4
various pressures.

3
P. Li et al. Journal of Physics and Chemistry of Solids xxx (xxxx) xxx

Table 3
Universal anisotropic index AU, percentage anisotropy under compression and shear AB and AG, respectively; shear anisotropic factors A1, A2, and A3; and the Cauchy
pressure C12–C66 and C13–C44 (GPa) calculated for γ0 0 -Ni3Ta under various pressures.
P (GPa) AU AB (%) AG (%) A1 A2 A3 C12–C66 C13–C44

0 0.80 0.4222 7.348 2.03 2.03 2.49 121.84 104.37

20 0.84 0.0554 7.779 1.96 1.96 2.71 116.37 100.44
40 0.87 0.0134 8.011 1.83 1.83 2.86 168.40 136.53
60 0.93 0.0027 8.487 1.93 1.93 2.85 215.83 179.02
80 1.01 0.0117 9.209 2.04 2.04 2.93 280.43 238.10
100 1.07 0.0005 9.641 2.02 2.02 3.09 302.40 264.95
120 1.18 0.0018 10.528 2.06 2.06 3.35 333.03 310.19

3.3. Anisotropy of elastic moduli degree of anisotropy than those on the {100} and {010} planes under a
given pressure. These results suggests that the shear anisotropy of
The elastic anisotropy of a material has important applications in the γ00 -Ni3Ta depends greatly on the crystal orientation, which agrees with
field of engineering due to its close relationship with the presence of the analysis of the percentage anisotropy based on AB and AG.
micro-cracks in materials. In general, the elastic anisotropy properties of
materials are characterized by the universal elastic anisotropic index 3.4. Anisotropy of acoustic velocities and Debye temperature
(AU), percentage elastic anisotropy under compression and shear (AB
and AG), and the shear anisotropic factors (A1, A2, and A3). For a crystal The elastic wave velocities were obtained for γ00 -Ni3Ta in different
with elastic isotropy, AU ¼ AB ¼ AG ¼ 0, and A1 ¼ A2 ¼ A3 ¼ 1. The directions based on the calculated single crystal elastic constants. The
elastic anisotropy results calculated for γ00 -Ni3Ta under various pressures two types of sound velocities comprise a longitudinal wave (vl) parallel
are presented in Table 3. to the direction of propagation and two transverse waves (vt1 and vt2)
The elastic anisotropic parameters comprising AU, AB, and AG are perpendicular to the direction of propagation. The sound velocities of a
generally used to evaluate the crystal anisotropy by explaining the crystal depend on its symmetry and direction of propagation. For a
contributions of both the bulk modulus and shear modulus. For a crystal tetragonal crystal, the sound velocities are determined as follows [40].
with any symmetry, the elastic anisotropy indexes (AU, AB, and AG) can For the [100] or [010] direction,
be obtained as follows [36,37]: pffiffiffiffiffiffiffiffiffiffiffi pffiffiffiffiffiffiffiffiffiffiffi pffiffiffiffiffiffiffiffiffiffiffiffiffi
½100�vl ¼ C11 =ρ; ½001�vt1 ¼ C44 =ρ; ½010�vt2 ¼ C66 =ρ; (13)
GV BV
AU ¼ 5 þ 6 � ​0 (7)
GR BR For the [001] direction,
pffiffiffiffiffiffiffiffiffiffiffi pffiffiffiffiffiffiffiffiffiffiffi
BV BR ½001�vl ¼ C33 =ρ; ½100�vt1 ¼ ½010�vt2 ¼ C66 =ρ; (14)
AB ¼ (8)
BV þ BR For the [110] direction,
pffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi pffiffiffiffiffiffiffiffiffiffiffi
GV GR
AG ¼ ; (9) ½110�vl ¼ ðC11 þ C12 þ 2C66 Þ=2ρ; ½001�vt1 ¼ C44 =ρ;
GV þ GR
pffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
½110�vt2 ¼ ðC11 C12 Þ=2ρ : (15)
where BV (GV) and BR (GR) denote the bulk (shear) modulus values based
on the Voigt and Reuss approximations, respectively. The anisotropic sound velocities calculated in the directions of
Table 3 shows that the values calculated for AU, AB, and AG are not propagation for γ00 -Ni3Ta under different pressures are presented in
equal to zero, which indicates that γ00 -Ni3Ta exhibits anisotropic Fig. 5. The results show that the sound velocities increase with the
behavior. Clearly, AU varies from 0.80 to 1.18 and its value increases as pressure. Moreover, the increasing rates of the sound velocities differ
the external pressure increases, and thus the compound exhibits stronger along the [100], [001], and [110] directions, thereby indicating the
elastic anisotropy under high pressure. By comparing the values of AB anisotropic nature of the sound velocities. Among the three directional
and AG in Table 3, we can see that the elastic anisotropy under shear is longitudinal sound velocities, the longitudinal wave along the [110]
stronger than that under compression, which indicates that the elastic
anisotropy of γ00 -Ni3Ta is related to the crystal direction.
The shear anisotropic factors are often used to measure the anisot­
ropy degree for the bonds between atoms along different planes. For a
tetragonal structure, the shear anisotropy factors denoted by A1, A2, and
A3 are determined as follows [30,38,39].
For {100} shear planes between the <011> and <010> directions,
4C44
A1 ¼ ; (10)
C11 þ C33 2C13
For {010} shear planes between the <101> and <001> directions,
4C55
A2 ¼ ; (11)
C22 þ C33 2C23
For {001} shear planes between the <110> and <010> directions,
4C66
A3 ¼ ; (12)
C11 þ C22 2C12

where C55 ¼ C44, C22 ¼ C11, and C23 ¼ C13.

According to the results calculated for A1, A2, and A3 listed in Fig. 5. Anisotropic sound velocities in the directions of propagation for
Table 3, the shear anisotropic factors on the {001} planes have a larger γ0 0 -Ni3Ta under various pressures.

4
P. Li et al.
direction ([110]νl) is the fastest, which can be attributed to the elastic
constants comprising C11, C12, and C66. Among the transverse sound
velocities along the [100] direction, the second transverse mode
[010]νt2 is faster than the first [001]νt1 because C66 is higher than C44.
The differences in the sound velocities along the different directions of
propagation also demonstrate the anisotropic character of γ0 0 -Ni3Ta.
The Debye temperature ΘD is the temperature of a material’s highest
normal vibration, which is related to many physical properties, such as
the specific heat, melting point, and lattice vibrational entropy. Based on
the previously obtained elastic constants, ΘD can be determined by the
mean sound velocity vm, longitudinal sound velocity vl, and transverse
sound velocity vt using the following formulae [41]:
� � ��1=3
h 3n NA ρ
ΘD ¼ vm (16)
kB 4π M
� � ��
1 2 1
vm ¼ 3
þ 3
3 vt vl
pffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
vl ¼ ð3B þ 4GÞ=3ρ;
where h is the Planck constant, kB is the Boltzmann constant, n is the
atom number per formula unit, NA is Avogadro’s number, ρ is the den­
sity, and M is the relative molecular mass. The sound velocities vl, vt, and
vm, and Debye temperature ΘD calculated for γ00 -Ni3Ta under different
pressures are presented in Fig. 6.
As shown in Fig. 6, the Debye temperature increases as the pressure
increases, thereby indicating that the normal vibration of the compound
is enhanced when an external pressure is applied. It is widely considered
that the Debye temperature can be used to characterize the strengths of
the covalent bonds in materials. According to Fig. 6, the covalent bonds
in γ00 -Ni3Ta are stronger under high pressures. However, no experi­
mental and theoretical data are available for comparing with the Debye
temperature calculated for γ00 -Ni3Ta. Therefore, these results can serve
as a reference for further research.
3.5. Electronic properties
The structural stability and mechanical behavior of materials are
associated with their electronic structure. Thus, we calculated the total
density of states and partial density of states for γ00 -Ni3Ta under various
pressures, as shown in Fig. 7 and Fig. 8, respectively.
The structure of the Fermi level (EF) (the dashed line at 0 eV in Fig. 7)
is an important parameter, where the location of EF corresponds to the
stability of a material [42]. Clearly, as shown in Fig. 7, the Fermi level
lies in a trough, which suggests that γ00 -Ni3Ta retains a stable structure
under pressures up to 120 GPa. However, the calculated value of N (EF)
Fig. 6. Sound velocities and Debye temperatures calculated for γ0 0 -Ni3Ta under
various pressures.
Journal of Physics and Chemistry of Solids xxx (xxxx) xxx
1=3
(17) Fig. 7. Total density of states (TDOS) calculated for γ0 0 -Ni3Ta under
various pressures.
pffiffiffiffiffiffiffiffi
vt ¼ G=ρ (18)
(the density of states at the Fermi level) is not equal to zero, which in­
dicates that γ00 -Ni3Ta has a metallic nature. A lower value of N (EF)
corresponds to a more stable structure. As shown in Fig. 7, the value of N
(EF) decreases as the external pressure increases, thereby suggesting the
high stability of γ00 -Ni3Ta. These findings are consistent with the for­
mation enthalpy results.
As shown in Fig. 7, the pseudogap (the trough at the Fermi level) is a
highly interesting feature that reflects the existence of covalent bonds. In
general, a wider pseudogap corresponds to stronger covalent bonds. The
inset in Fig. 7 shows that the pseudogap calculated for γ00 -Ni3Ta
broadens as the pressure increases, thereby indicating that the covalent
character becomes more obvious under high pressures. These results
agree with the analyses based on the elastic moduli.
Fig. 8(a), 8(b), and 8(c) show the partial density of states calculated
at pressures of 0 GPa, 60 GPa, and 120 GPa, respectively. The pseudogap
separates the bonding states from the antibonding states. Clearly, the
bonding states depend mainly on the Ni-3d state and Ta-5d state.
Therefore, the generation of convent bonds in γ00 -Ni3Ta is due to the
strong d-d hybridization between Ni and Ta atoms. Fig. 8(a), 8(b), and 8
(c) demonstrate that the resonance peak becomes less steep as the
applied pressure increases, which could be attributed to changes in the
interaction potential between atoms under compression.
4. Conclusions
In this study, we theoretically investigated the structural, mechani­
cal, and electronic properties of the γ00 -Ni3Ta (body-centered tetragonal
structure) phase under various pressures. The calculated formation en­
thalpies and elastic constants indicate that γ00 -Ni3Ta is thermodynami­
cally and mechanically stable structure. The polycrystalline moduli
comprising the bulk modulus (B), shear modulus (G), and Young’s
modulus (E) were calculated and analyzed. The results indicate that the
deformation resistance and the stiffness of γ00 -Ni3Ta increase as the
pressure increases. The values calculated for B/G, Poisson’s ratio (ν),
and the Cauchy pressure demonstrate that γ00 -Ni3Ta is a ductile material.
The calculated elastic anisotropy results suggest that γ00 -Ni3Ta is aniso­
tropic. In addition, both the shear anisotropy (A1, A2, and A3) and per­
centage anisotropy (AB and AG) indicate that the elastic anisotropy of
γ00 -Ni3Ta is highly dependent on the crystal orientation. The sound ve­
locities calculated in the directions of propagation for γ00 -Ni3Ta increase
as the pressure increases. The increase in the Debye temperature under
high pressures can may explained by enhanced normal crystal vibration.
Finally, the electronic properties were calculated based on the density of
states and the results obtained agree with the analyses of the structural
and mechanical properties. We hope that our findings will facilitate
further experimental and theoretical research.
5
P. Li et al.
Fig. 8. Partial density of states calculated for γ0 0 -Ni3Ta at (a) 0 GPa, (b) 60 GPa, and (c) 120 GPa.
Funding
This study was supported by the National Natural Science Founda­
tion of China (grant numbers 51971118, 51771102, and 51471098).
Declaration of competing interest
No potential conflict of interest is reported by the authors.
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