| 引用本文格式: 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., 2025, 42(1): 016003 (in Chinese) 周少兰,李忠盛,丛大龙,韦禹,詹青青,赵子鹏,冉旭东. Ta-W/Hf合金的结构稳定性及力学性质的第一性原理计算 [J]. 原子与分子物理学报, 2025, 42(1): 016003] |
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| Ta-W/Hf合金的结构稳定性及力学性质的第一性原理计算 |
| First-Principles Study of Structural Stability and Mechanical Properties of Ta-W/Hf Alloys |
| 摘要点击 179 全文点击 83 投稿时间：2023-03-27 修订日期：2023-04-13 |
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| DOI编号
10.19855/j.1000-0364.2025.016003 |
| 中文关键词
Ta-W/Hf 合金 第一性原理 结构稳定 力学性质 |
| 英文关键词
Ta-W/Hf alloys, first-principles calculation, structural stability, Mechanical properties |
| 基金项目
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| 中文摘要
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| Ta-W/Hf合金具有高熔点、高密度、高延展性等性质，在核电、武器装备等关键零部件中发挥着重要作用，本研究基于密度泛函理论的第一性原理方法，构建不同掺杂含量下的Ta-W/Hf合金模型，计算Ta-W/Hf 的晶格常数、结合能、弹性常数、弹性模量、泊松比、维氏硬度、电子态密度等性质参数，分析W、Hf掺杂元素对Ta合金稳定性及力学性能的影响。结果表明：Ta-W合金的晶格常数、弹性常数、体模量、杨氏模量、剪切模量均随着W含量的增加而增加；然而Ta-Hf合金的相关性质参数变化趋势则相反。同时，结合能及电子态密度结果表明Ta-W合金的稳定性与W含量呈正相关；Ta-Hf合金的稳定性随着Hf含量的增加而降低，但Hf 的添加对Ta合金的各向异性趋势变化影响显著，且Hf可以明显提高Ta合金的韧性。 |
| 英文摘要
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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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