First Principles Calculation of the Effect of Cu Doping on the Mechanical and Thermodynamic Properties of Au-2.0Ni Solder
Abstract
:1. Introduction
2. Results
2.1. Structure and Stability of the Au-2.0Ni-xCu Alloy
2.2. Mechanical Properties of the Au-2.0Ni-xCu Alloy
2.3. Thermal Properties of Au-2.0Ni-xCu Alloys
3. Model Construction and Calculation Details
3.1. Basic Calculation Parameters
3.2. Elastic Constants Analysis
3.3. Thermodynamic Properties’ Calculation
4. Conclusions
5. Patents
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Appendix A
References
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System | Method | a (Å) | Volume (Å3) |
---|---|---|---|
Au-2.0Ni-0.25Cu | GGA (PBE) | 4.178 | 72.720 |
GGA (pw91) | 4.181 | 73.087 | |
LDA (CA-PZ) | 4.050 | 66.430 |
Alloys | Atomic Fraction | Lattice Constant/Å (a = b = c) | Angle/° (α = β = γ) | ||
---|---|---|---|---|---|
Au/at% | Ni/at% | Cu/at% | |||
Au-2.0Ni | 93.590 | 6.410 | 0 | 4.175 | 90 |
Au-2.0Ni-0.25Cu | 92.881 | 6.379 | 0.740 | 4.179 | 90 |
Au-2.0Ni-0.5Cu | 92.181 | 6.349 | 1.470 | 4.181 | 90 |
Au-2.0Ni-0.75Cu | 91.500 | 6.310 | 2.190 | 4.184 | 90 |
Au-2.0Ni-1.0Cu | 90.819 | 6.281 | 2.900 | 4.187 | 90 |
Au-2.0Ni-1.25Cu | 90.140 | 6.250 | 3.610 | 4.190 | 90 |
Compounds | C11 | C12 | C44 | B | G | E | ν | B/G | Cauchy Pressure/GPa |
---|---|---|---|---|---|---|---|---|---|
These Units Are All GPa | |||||||||
Au-2.0Ni | 126.067 | 116.074 | 31.713 | 119.405 | 15.565 | 44.751 | 0.438 | 7.671 | 84.361 |
Au-2.0Ni-0.25Cu | 127.739 | 110.448 | 36.772 | 116.212 | 20.750 | 58.753 | 0.416 | 5.601 | 73.676 |
Au-2.0Ni-0.50Cu | 125.915 | 105.892 | 38.176 | 112.566 | 22.437 | 63.117 | 0.407 | 5.017 | 67.715 |
Au-2.0Ni-0.75Cu | 123.427 | 101.732 | 37.976 | 108.964 | 23.054 | 64.607 | 0.401 | 4.726 | 63.756 |
Au-2.0Ni-1.00Cu | 120.509 | 97.462 | 36.665 | 105.145 | 23.093 | 64.554 | 0.398 | 4.553 | 60.797 |
Au-2.0Ni-1.25Cu | 117.249 | 93.890 | 34.910 | 101.676 | 22.530 | 62.940 | 0.397 | 4.513 | 58.981 |
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Wei, Y.; Dai, H.; Chen, L.; Wang, X.; Cai, H.; Zhang, J.; Xu, Y.; Wang, X.; Guo, J.; Yuan, Z.; et al. First Principles Calculation of the Effect of Cu Doping on the Mechanical and Thermodynamic Properties of Au-2.0Ni Solder. Molecules 2024, 29, 4171. https://doi.org/10.3390/molecules29174171
Wei Y, Dai H, Chen L, Wang X, Cai H, Zhang J, Xu Y, Wang X, Guo J, Yuan Z, et al. First Principles Calculation of the Effect of Cu Doping on the Mechanical and Thermodynamic Properties of Au-2.0Ni Solder. Molecules. 2024; 29(17):4171. https://doi.org/10.3390/molecules29174171
Chicago/Turabian StyleWei, Yan, Hua Dai, Li Chen, Xian Wang, Hongzhong Cai, Jiankang Zhang, Ying Xu, Xingqiang Wang, Junmei Guo, Zhentao Yuan, and et al. 2024. "First Principles Calculation of the Effect of Cu Doping on the Mechanical and Thermodynamic Properties of Au-2.0Ni Solder" Molecules 29, no. 17: 4171. https://doi.org/10.3390/molecules29174171