期刊
出版社
ELSEVIER
DOI: 10.1016/j.nimb.2019.05.084
关键词
First-principles; Tungsten surface; Helium-vacancy complex; Hydrogen
类别
资金
- National Natural Science Foundation of China [11775254, 11534012, 11605231]
- Youth Innovation Promotion Association of CAS [2016386]
- Science Challenge Project [TZ2018004]
- National Magnetic Confinement Fusion Energy Research Project [2018YEF0308100]
- HASTIT [15HASTIT015]
- CASHIPS
- Tianhe-2JK computing time award at the Beijing Computational Science Research Center (CSRC)
Experiments shew that the presence of helium (He) can suppress total hydrogen (H) retention/penetration and surface blistering, while increase tungsten (W) surface H retention. It is thus necessary to reveal the micromechanisms of the dissolution and desorption of H in the W surface with the presence of He to understand these two opposite phenomena systematically. It has already known that a surface tungsten vacancy (V) is easier to form than in the bulk and has a large trapping effect on H dissolving. So, the first-principles method is employed to study the effect of the single-vacancy and He-vacancy (HeV) complex on the dissolution and desorption behaviors of H in the W (1 1 0) surface. We found that there are more H capture sites around HeV complex than that around V, which should response for the increase of H retention near surface. In addition, both the trapping energies and desorption barriers of H around HeV complex are lower comparing to those around V, which makes it easier for H to desorb with the presence of He. Therefore, under the irradiation of low-energy plasma, the pre-exposure of He can increase both the trapping sites and desorption rate of H in W surface, which would suppress H penetration into bulk as well as surface blistering.
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