1. Ta-W/Hf合金的结构稳定性及力学性质的第一性原理计算.
- Author
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周少兰, 李忠盛, 丛大龙, 韦禹, 詹青青, 赵子鹏, and 冉旭东
- Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2025
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