期刊
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
卷 28, 期 7, 页码 -出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0129183117500905
关键词
Tungsten; surface orientation; dissolution; diffusion; first-principles
资金
- National Science Foundation of China [11474283, 11475215, 11605231]
- key project of National Science Foundation of China [11534012]
- Youth Innovation Promotion Association of CAS [2016386]
- Director Grants of CASHIPS
- One Hundred Person Project of the Chinese Academy of Sciences [Y54N251241]
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.
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