期刊
SCRIPTA MATERIALIA
卷 122, 期 -, 页码 14-17出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2016.05.007
关键词
Surface vacancies; Hydrogen; Tungsten; First-principles calculations
类别
资金
- National Magnetic Confinement Fusion Program [2013GB109002]
- National Natural Science Foundation of China (NSFC) [51371019]
A high hydrogen concentration at the sub-surface layers of tungsten plasma facing materials has been previously observed by experiments. We have performed the first-principles calculations to understand this experimental phenomenon. The layer-dependent hydrogen dissolution energies, vacancy formation energies and hydrogen trapping energies are calculated for the W(110) surface. Our results show that hydrogen dissolving into the vacancy-free sub-surfaces is energetically unfavorable. A surface tungsten vacancy is easier to form than in the bulk and has a large trapping effect on hydrogen dissolving. The present work demonstrates the important role of surface vacancies on the hydrogen retention in the tungsten sub-surfaces. (C) 2016 Elsevier Ltd. All rights reserved.
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