| Cite this article as: Zhou Shao-Lan,Li Zhong-Sheng,Cong Da-Long,Wei Yu,Zhan Qing-Qing,Zhao Zi-Peng,Ran Xu-Dong. First-Principles Study of Structural Stability and Mechanical Properties of Ta-W/Hf Alloys [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 016003 (in Chinese) |
| First-Principles Study of Structural Stability and Mechanical Properties of Ta-W/Hf Alloys |
| Hits 125 Download times 37 Received:March 27, 2023 Revised:April 13, 2023 |
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| DOI
10.19855/j.1000-0364.2025.016003 |
| Key Words
Ta-W/Hf alloys, first-principles calculation, structural stability, Mechanical properties |
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| Abstract
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| With its high melting point, high density, excellent ductility, and high strength, Ta-W/Hf alloy has been considered a key material for future nuclear fusion reactors and weapons. Based on the first-principles method of density functional theory, Ta-W/Hf alloy models with different doping contents were constructed.The lattice constants, cohesive energies, elastic constants, elastic moduli, Poisson's ratios, Vickers hardnesses, densities of electronic states and other property parameters of Ta-W/Hf alloys were calculated, and the effects of W and Hf elements on the stability and mechanical properties of the Ta-W/Hf alloy were analysed. The results show that the lattice constant, elastic constant, bulk modulus, Young's modulus and shear modulus of Ta-W alloy increase with the increase of W content. However, the trend of the relevant property parameters of Ta-Hf alloys is opposite. Meanwhile,the results of cohesive energy and electron state density clarify that the stability of the Ta-W alloy increases with the increase of W, while the structural stability of Ta-Hf alloys decreases when Hf elements are added to Ta; but the addition of Hf has a significant effect on the change of anisotropy trend of Ta alloy, Furthermore, Hf can obviously improve the toughness of Ta alloy. |
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