Orientation-dependent behaviors of H dissolution and diffusion near W surfaces: A first-principles study

Guyue Pan, Yongsheng Zhang, Yonggang Li, Chuanguo Zhang, Zhe Zhao and Zhi Zeng
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Guyue Pan: Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China†University of Science and Technology of China, Hefei 230026, P. R. China
Yongsheng Zhang: Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China†University of Science and Technology of China, Hefei 230026, P. R. China
Yonggang Li: Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China†University of Science and Technology of China, Hefei 230026, P. R. China
Chuanguo Zhang: Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
Zhe Zhao: Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China‡School of Physics and Material Science, Anhui University, Hefei 230601, P. R. China
Zhi Zeng: Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China†University of Science and Technology of China, Hefei 230026, P. R. China

International Journal of Modern Physics C (IJMPC), 2017, vol. 28, issue 07, 1-11

Abstract: The dissolution and diffusion behaviors of H in the four low-Miller-index W surfaces ((110), (112), (100) and (111)) are systematically studied by the density functional theory approach to understand the orientation dependence of the H bubble distribution on surface. The results show that H accumulation on surface is influenced by H diffusion barrier as well as vacancy and H formation. The barriers of diffusion towards surfaces are larger than that in bulk. It indicates that H is prone to diffuse into the deep in bulk once H dissolves in surface. H is preferred to accumulate on the W(111) surface due to the lower formation energies of vacancy and H comparing to that in bulk. However, W(110) is the resistant surface for forming H bubble due to the higher formation energies of vacancy and H. The results are helpful for understanding the orientation dependence of surface damages on W surface and designing new plasma-facing materials.

Keywords: Tungsten; surface orientation; dissolution; diffusion; first-principles (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1142/S0129183117500905

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