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First-Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2021-08-27 , DOI: 10.1002/crat.202100115
Zilin Cui 1 , Xin Zhang 1 , Yuhong Xu 1 , Guangjiu Lei 2 , Heng Li 1 , Yiqin Zhu 1 , Jun Hu 1 , Shaofei Geng 2 , Qijun Liu 3 , Yuxiang Ni 3 , Haifeng Liu 1 , Xianqu Wang 1 , Jie Huang 1 , Hai Liu 1 , Jun Cheng 1 , Changjian Tang 1, 4
Affiliation  

Using the first-principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W-V lattice the single H atom tends to be located in the tetrahedral interstitial site nearest to V atom with the solution energy of 0.614 eV. The calculation of energy barriers shows that the V doping can be helpful to trap H atoms near the V atom. The analysis of the elastic moduli shows that the V-alloying can decrease the strength and improve the ductility of pure W. In addition, the H impurity further enhances this situation. Besides, the effect of H impurity on pure W is greater than W15V structure. The results of this study offer a useful database for the research of W-based alloys for plasma facing materials (PFMs).

中文翻译:

钒掺杂对钨中掺氢影响的第一性原理研究

本文采用基于密度泛函理论的第一性原理方法,研究了W 15 V 结构中氢杂质的氢扩散、电子结构和力学性能。发现在 WV 晶格中,单个 H 原子倾向于位于最靠近 V 原子的四面体间隙位置,溶液能量为 0.614 eV。能垒的计算表明,V掺杂有助于在V原子附近捕获H原子。弹性模量分析表明,V 合金化可以降低纯 W 的强度并提高其延展性。此外,H 杂质进一步增强了这种情况。此外,H杂质对纯W的影响大于W 15V型结构。这项研究的结果为研究用于等离子体表面材料 (PFM) 的 W 基合金提供了一个有用的数据库。
更新日期:2021-08-27
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