First-Principles Study of Cu Addition on Mechanical Properties of Ni3Sn4-Based Intermetallic Compounds
Abstract
:1. Introduction
2. First-Principles Calculation Details
3. Results and Discussion
3.1. Structure Optimisation
3.2. Mechanical Properties
3.3. Electronic Structures
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Phases | Reference | a | b | c | β | ΔH |
---|---|---|---|---|---|---|
Ni3Sn4 | This work | 12.323 | 4.119 | 5.303 | 105.416 | −284 |
[26] | 12.299 | 4.084 | 5.288 | 105.190 | −260 | |
[32] | 12.418 | 4.111 | 4.315 | 105.480 | −267 | |
[33] | 12.334 | 4.100 | 5.325 | 105.010 | −269 | |
Ni2.5Cu0.5Sn4 | This work | 12.419 | 4.146 | 5.291 | 105.555 | −248 |
[26] | 12.357 | 4.102 | 5.307 | 105.150 | −219 | |
[32] | 12.426 | 4.101 | 5.363 | 105.690 | −193 | |
Ni2.0Cu1.0Sn4 | This work | 12.434 | 4.149 | 5.365 | 105.541 | −205 |
[26] | 12.420 | 4.128 | 5.331 | 105.150 | −179 | |
[27] | 12.422 | 4.133 | 5.331 | 105.160 | −188 | |
Ni1.5Cu1.5Sn4 | This work | 12.538 | 4.173 | 5.382 | 105.958 | −165 |
[26] | 12.495 | 4.145 | 5.381 | 105.16 | −135 | |
[27] | 12.507 | 4.146 | 5.382 | 105.07 | −144 |
Phases | Reference | C11 | C12 | C13 | C22 | C23 | C33 | C44 | C55 | C66 | C15 | C25 | C35 | C46 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Ni3Sn4 | This work | 165.96 | 74.58 | 72.13 | 183.59 | 68.85 | 191.67 | 62.35 | 64.28 | 55.35 | −17.26 | 12.83 | −5.70 | 9.67 |
[26] | 176.60 | 64.30 | 57.40 | 146.00 | 76.10 | 169.70 | 60.80 | 49.50 | 46.70 | −22.90 | 7.00 | −9.60 | 6.90 | |
[32] | 155.48 | 70.68 | 69.34 | 164.33 | 68.26 | 149.86 | 62.74 | 59.99 | 59.95 | −21.97 | 13.99 | −8.73 | 4.90 | |
[33] | 153.09 | 68.22 | 63.25 | 144.31 | 75.37 | 176.53 | 57.42 | 57.35 | 53.84 | −22.70 | 12.94 | −11.11 | 9.09 | |
Ni2.5Cu0.5Sn4 | This work | 153.70 | 67.24 | 63.10 | 165.94 | 63.53 | 186.08 | 48.84 | 59.64 | 57.98 | −21.22 | 12.00 | −4.30 | 9.61 |
[32] | 146.95 | 71.79 | 64.07 | 176.30 | 73.29 | 154.47 | 57.86 | 55.11 | 55.41 | −21.79 | 11.93 | −6.18 | 8.22 | |
Ni2.0Cu1.0Sn4 | This work | 138.64 | 63.51 | 62.15 | 156.72 | 60.21 | 166.06 | 45.23 | 47.76 | 56.05 | −20.92 | 10.26 | −4.43 | 8.55 |
Ni1.5Cu1.5Sn4 | This work | 134.58 | 53.68 | 59.37 | 146.62 | 69.75 | 148.91 | 54.13 | 40.93 | 55.57 | −14.66 | 8.82 | −4.51 | 7.93 |
Phases | Reference | B | G | E | ν | B/G |
---|---|---|---|---|---|---|
Ni3Sn4 | This work | 107.78 | 56.64 | 144.59 | 0.276 | 1.90 |
[23] | 102.10 | 54.10 | 127.20 | 0.250 | 1.89 | |
[26] | 97.90 | 49.08 | 126.11 | 0.285 | 2.00 | |
[32] | 98.01 | 53.96 | 136.78 | 0.287 | 1.82 | |
[33] | 98.30 | 49.27 | 126.65 | 0.290 | 2.00 | |
Ni2.5Cu0.5Sn4 | This work | 98.79 | 52.23 | 133.21 | 0.275 | 1.89 |
[27] | 94.25 | 49.07 | 125.43 | 0.278 | 1.92 | |
[32] | 98.45 | 49.62 | 127.45 | 0.284 | 1.95 | |
Ni2.0Cu1.0Sn4 | This work | 91.93 | 46.24 | 118.80 | 0.285 | 1.99 |
Ni1.5Cu1.5Sn4 | This work | 87.84 | 45.08 | 115.48 | 0.281 | 1.95 |
IMCs | Reference | GV | GR | BV | BR | GV/GR | BV/BR | AU |
---|---|---|---|---|---|---|---|---|
Ni3Sn4 | This work | 58.11 | 55.17 | 108.04 | 107.53 | 1.053 | 1.005 | 0.271 |
[32] | 53.96 | 49.42 | 98.47 | 97.56 | 1.092 | 1.001 | 0.461 | |
[33] | 51.79 | 46.74 | 99.07 | 97.53 | 1.108 | 1.016 | 0.556 | |
Ni2.5Cu0.5Sn4 | This work | 54.08 | 50.38 | 99.27 | 98.31 | 1.077 | 1.010 | 0.378 |
[32] | 51.58 | 47.66 | 99.56 | 97.33 | 1.082 | 1.013 | 0.423 | |
Ni2.0Cu1.0Sn4 | This work | 48.18 | 44.30 | 92.57 | 91.28 | 1.088 | 1.014 | 0.454 |
Ni1.5Cu1.5Sn4 | This work | 46.61 | 43.54 | 88.41 | 87.26 | 1.071 | 1.013 | 0.366 |
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Yao, J.; Wang, L.; Guo, S.; Li, X.; Chen, X.; Shang, M.; Ma, H.; Ma, H. First-Principles Study of Cu Addition on Mechanical Properties of Ni3Sn4-Based Intermetallic Compounds. Metals 2024, 14, 64. https://doi.org/10.3390/met14010064
Yao J, Wang L, Guo S, Li X, Chen X, Shang M, Ma H, Ma H. First-Principles Study of Cu Addition on Mechanical Properties of Ni3Sn4-Based Intermetallic Compounds. Metals. 2024; 14(1):64. https://doi.org/10.3390/met14010064
Chicago/Turabian StyleYao, Jinye, Li Wang, Shihao Guo, Xiaofu Li, Xiangxu Chen, Min Shang, Haoran Ma, and Haitao Ma. 2024. "First-Principles Study of Cu Addition on Mechanical Properties of Ni3Sn4-Based Intermetallic Compounds" Metals 14, no. 1: 64. https://doi.org/10.3390/met14010064