J. Mater. Sci. Technol. ›› 2021, Vol. 70: 83-90.DOI: 10.1016/j.jmst.2020.08.010
• Research Article • Previous Articles Next Articles
Yanli Lu*(), Yi Wang, Yifan Wang, Meng Gao, Yao Chen, Zheng Chen
Received:
2020-04-18
Revised:
2020-05-30
Accepted:
2020-06-07
Published:
2021-04-20
Online:
2021-04-30
Contact:
Yanli Lu
About author:
* E-mail: luyanli@nwpu.edu.cn (Y. Lu).Yanli Lu, Yi Wang, Yifan Wang, Meng Gao, Yao Chen, Zheng Chen. First-principles study on the mechanical, thermal properties and hydrogen behavior of ternary V-Ni-M alloys[J]. J. Mater. Sci. Technol., 2021, 70: 83-90.
Parameter | V-Ni-Al | V-Ni-Fe | V-Ni-Si | V-Ni-Ti | V-Ni-Zn |
---|---|---|---|---|---|
a (Å) | 2.99 | 2.96 | 2.97 | 2.99 | 2.98 |
ΔH (eV/atom) | -0.06 | -0.11 | -0.12 | -0.03 | -0.01 |
Ecoh (eV/atom) | -5.34 | -5.42 | -5.63 | -5.43 | -5.31 |
Table 1 Calculated lattice constant (a), formation enthalpy (ΔH) and cohesive energy (Ecoh) of V-Ni-M alloys.
Parameter | V-Ni-Al | V-Ni-Fe | V-Ni-Si | V-Ni-Ti | V-Ni-Zn |
---|---|---|---|---|---|
a (Å) | 2.99 | 2.96 | 2.97 | 2.99 | 2.98 |
ΔH (eV/atom) | -0.06 | -0.11 | -0.12 | -0.03 | -0.01 |
Ecoh (eV/atom) | -5.34 | -5.42 | -5.63 | -5.43 | -5.31 |
Fig. 1. Schematic diagram of three tetrahedral (a, b, c) and three octahedral (d, e, f) interstitial sites in vanadium-based ternary alloys. Red, grey, blue and green balls represent vanadium, nickel, M (M=Al, Fe, Si, Ti and Zn) and hydrogen atoms.
Metal | T-site | Esol (eV) | Esol,ZPE (eV) | O-site | Esol (eV) | Esol,ZPE (eV) |
---|---|---|---|---|---|---|
Pure V | 4 V | -0.358 | -0.251 | 6V | -0.172 | -0.171 |
V-Ni-Al | 4 V | -0.308 | -0.191 | 6V | -0.080 | -0.075 |
1Ni3V | -0.218 | -0.189 | 1Ni5V | -0.171 | -0.104 | |
1Al3V | -0.298 | -0.185 | 1Al5V | -0.185 | -0.122 | |
V-Ni-Fe | 4 V | -0.187 | -0.066 | 6V | 0.046 | 0.058 |
1Ni3V | -0.115 | -0.023 | 1Ni5V | -0.089 | -0.018 | |
1Fe3V | -0.128 | -0.020 | 1Fe5V | -0.054 | 0.022 | |
V-Ni-Si | 4 V | -0.253 | -0.133 | 6V | -0.024 | -0.015 |
1Ni3V | -0.220 | -0.186 | 1Ni5V | -0.149 | -0.081 | |
1Si3V | -0.228 | -0.108 | 1Si5V | -0.099 | -0.024 | |
V-Ni-Ti | 4 V | -0.302 | -0.188 | 6V | -0.105 | -0.101 |
1Ni3V | -0.141 | -0.082 | 1Ni5V | -0.171 | -0.102 | |
1Ti3V | -0.290 | -0.178 | 1Ti5V | -0.232 | -0.177 | |
V-Ni-Zn | 4 V | -0.255 | -0.137 | 6V | -0.049 | -0.043 |
1Ni3V | -0.148 | -0.124 | 1Ni5V | -0.131 | -0.062 | |
1Zn3V | -0.221 | -0.128 | 1Zn5V | -0.162 | -0.097 |
Table 2 The calculated solution energies with and without ZPE-correction of single hydrogen in pure V and V-Ni-M alloys.
Metal | T-site | Esol (eV) | Esol,ZPE (eV) | O-site | Esol (eV) | Esol,ZPE (eV) |
---|---|---|---|---|---|---|
Pure V | 4 V | -0.358 | -0.251 | 6V | -0.172 | -0.171 |
V-Ni-Al | 4 V | -0.308 | -0.191 | 6V | -0.080 | -0.075 |
1Ni3V | -0.218 | -0.189 | 1Ni5V | -0.171 | -0.104 | |
1Al3V | -0.298 | -0.185 | 1Al5V | -0.185 | -0.122 | |
V-Ni-Fe | 4 V | -0.187 | -0.066 | 6V | 0.046 | 0.058 |
1Ni3V | -0.115 | -0.023 | 1Ni5V | -0.089 | -0.018 | |
1Fe3V | -0.128 | -0.020 | 1Fe5V | -0.054 | 0.022 | |
V-Ni-Si | 4 V | -0.253 | -0.133 | 6V | -0.024 | -0.015 |
1Ni3V | -0.220 | -0.186 | 1Ni5V | -0.149 | -0.081 | |
1Si3V | -0.228 | -0.108 | 1Si5V | -0.099 | -0.024 | |
V-Ni-Ti | 4 V | -0.302 | -0.188 | 6V | -0.105 | -0.101 |
1Ni3V | -0.141 | -0.082 | 1Ni5V | -0.171 | -0.102 | |
1Ti3V | -0.290 | -0.178 | 1Ti5V | -0.232 | -0.177 | |
V-Ni-Zn | 4 V | -0.255 | -0.137 | 6V | -0.049 | -0.043 |
1Ni3V | -0.148 | -0.124 | 1Ni5V | -0.131 | -0.062 | |
1Zn3V | -0.221 | -0.128 | 1Zn5V | -0.162 | -0.097 |
Fig. 2. The position that the H atom can occupy near the vacancy of the metal vanadium: (a) T-site; (b) O-site; (c) VAC-center. Red ball represents V atom, green ball represents H atom, box represents vacancies.
Fig. 5. Schematic diagram of diffusion path for single H atom moving along [110] direction. Red, green, grey and blue balls indicate vanadium, hydrogen, nickel and M (M=Al, Fe, Si, Ti and Zn) atoms.
Metal | Ea (eV) | D (10-4cm2s-1) |
---|---|---|
Pure V | 0.165 | 1.160 |
V-Ni-Al | 0.258 | 0.293 |
V-Ni-Fe | 0.330 | 0.094 |
V-Ni-Si | 0.282 | 0.201 |
V-Ni-Ti | 0.243 | 0.353 |
V-Ni-Zn | 0.274 | 0.228 |
Table 3 Calculated diffusion barrier and coefficients of single H atom in pure V and vanadium-based alloys at 673 K.
Metal | Ea (eV) | D (10-4cm2s-1) |
---|---|---|
Pure V | 0.165 | 1.160 |
V-Ni-Al | 0.258 | 0.293 |
V-Ni-Fe | 0.330 | 0.094 |
V-Ni-Si | 0.282 | 0.201 |
V-Ni-Ti | 0.243 | 0.353 |
V-Ni-Zn | 0.274 | 0.228 |
Alloy | C11 | C12 | C44 |
---|---|---|---|
pure V | 267.17 | 134.41 | 22.84 |
V-Ni-Al | 221.37 | 106.95 | 31.70 |
V-Ni-Fe | 199.21 | 46.57 | 5.32 |
V-Ni-Si | 209.98 | 92.87 | 36.82 |
V-Ni-Ti | 273.15 | 137.81 | 37.69 |
V-Ni-Zn | 253.19 | 135.89 | 32.25 |
Table 4 Elastic constants (in GPa) of pure vanadium and vanadium-based ternary alloys.
Alloy | C11 | C12 | C44 |
---|---|---|---|
pure V | 267.17 | 134.41 | 22.84 |
V-Ni-Al | 221.37 | 106.95 | 31.70 |
V-Ni-Fe | 199.21 | 46.57 | 5.32 |
V-Ni-Si | 209.98 | 92.87 | 36.82 |
V-Ni-Ti | 273.15 | 137.81 | 37.69 |
V-Ni-Zn | 253.19 | 135.89 | 32.25 |
Alloy | B | G | E | B/G | C' | v |
---|---|---|---|---|---|---|
Pure V | 178.66 | 35.61 | 100.17 | 5.02 | 55.79 | 0.41 |
V-Ni-Al | 145.09 | 40.24 | 110.51 | 3.61 | 37.63 | 0.37 |
V-Ni-Fe | 97.45 | 21.10 | 59.03 | 4.62 | 20.63 | 0.40 |
V-Ni-Si | 131.91 | 44.38 | 119.70 | 2.97 | 28.03 | 0.35 |
V-Ni-Ti | 182.92 | 47.75 | 131.77 | 3.83 | 50.06 | 0.38 |
V-Ni-Zn | 174.99 | 41.07 | 114.28 | 4.30 | 51.82 | 0.39 |
Table 5 The calculation results of bulk modulus B, shear modulus G, Young’s modulus E (in GPa), B/G ratio, Cauchy pressure C' and Poisson ratio v.
Alloy | B | G | E | B/G | C' | v |
---|---|---|---|---|---|---|
Pure V | 178.66 | 35.61 | 100.17 | 5.02 | 55.79 | 0.41 |
V-Ni-Al | 145.09 | 40.24 | 110.51 | 3.61 | 37.63 | 0.37 |
V-Ni-Fe | 97.45 | 21.10 | 59.03 | 4.62 | 20.63 | 0.40 |
V-Ni-Si | 131.91 | 44.38 | 119.70 | 2.97 | 28.03 | 0.35 |
V-Ni-Ti | 182.92 | 47.75 | 131.77 | 3.83 | 50.06 | 0.38 |
V-Ni-Zn | 174.99 | 41.07 | 114.28 | 4.30 | 51.82 | 0.39 |
Reference | ΘD (K) | CV (J/(mol-1 K-1)) | S(J/(mol-1 K-1)) |
---|---|---|---|
This work | 348.81 | 23.32 | 30.18 |
Previous work [ | 366.71 | 23.39 | 30.77 |
Experiments [ | 380.00 | 24.99 | 29.02 |
Table 6 Debye temperature (ΘD), heat capacity (CV), entropy (S) and experimental values and theoretical calculations of pure vanadium at 298.15 K.
Reference | ΘD (K) | CV (J/(mol-1 K-1)) | S(J/(mol-1 K-1)) |
---|---|---|---|
This work | 348.81 | 23.32 | 30.18 |
Previous work [ | 366.71 | 23.39 | 30.77 |
Experiments [ | 380.00 | 24.99 | 29.02 |
Temperature (K) | V-Ni-Al | V-Ni-Fe | V-Ni-Ti | V-Ni-Si | V-Ni-Zn |
---|---|---|---|---|---|
0 | 1.82 | 1.91 | 1.84 | 1.84 | 1.88 |
100 | 1.82 | 1.91 | 1.84 | 1.85 | 1.88 |
200 | 1.83 | 1.92 | 1.85 | 1.85 | 1.88 |
300 | 1.83 | 1.93 | 1.86 | 1.86 | 1.89 |
400 | 1.84 | 1.93 | 1.87 | 1.87 | 1.90 |
500 | 1.85 | 1.94 | 1.88 | 1.88 | 1.91 |
600 | 1.86 | 1.95 | 1.89 | 1.89 | 1.92 |
700 | 1.87 | 1.96 | 1.91 | 1.90 | 1.93 |
800 | 1.89 | 1.97 | 1.92 | 1.91 | 1.94 |
900 | 1.89 | 1.98 | 1.93 | 1.92 | 1.95 |
1000 | 1.90 | 1.98 | 1.94 | 1.93 | 1.96 |
Table 7 The Grüneisen parameter γ of vanadium-based ternary alloys in the temperature range of 0-1000 K at 0 GPa.
Temperature (K) | V-Ni-Al | V-Ni-Fe | V-Ni-Ti | V-Ni-Si | V-Ni-Zn |
---|---|---|---|---|---|
0 | 1.82 | 1.91 | 1.84 | 1.84 | 1.88 |
100 | 1.82 | 1.91 | 1.84 | 1.85 | 1.88 |
200 | 1.83 | 1.92 | 1.85 | 1.85 | 1.88 |
300 | 1.83 | 1.93 | 1.86 | 1.86 | 1.89 |
400 | 1.84 | 1.93 | 1.87 | 1.87 | 1.90 |
500 | 1.85 | 1.94 | 1.88 | 1.88 | 1.91 |
600 | 1.86 | 1.95 | 1.89 | 1.89 | 1.92 |
700 | 1.87 | 1.96 | 1.91 | 1.90 | 1.93 |
800 | 1.89 | 1.97 | 1.92 | 1.91 | 1.94 |
900 | 1.89 | 1.98 | 1.93 | 1.92 | 1.95 |
1000 | 1.90 | 1.98 | 1.94 | 1.93 | 1.96 |
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