期刊
JOURNAL OF NUCLEAR MATERIALS
卷 487, 期 -, 页码 158-166出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2017.02.010
关键词
Grain boundary; Helium; Segregation; Diffusion; Tungsten
资金
- National Major Research Program of China [2016YFB0701302]
- Informalization Construction Project of Chinese Academy of Sciences during the 11th Five Year Plan Period [INFO-115-b01]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)
We have investigated the segregation, trapping and diffusion of He in a Sigma 3 < 110 >{111} W grain boundary (GB) using combined techniques of ab initio and classical atomistic simulations. We show that, with an average segregation energy of -3.20 eV, the strong He trapping can be attributed to a GB interstitial trapping or a vacancy trapping mechanism, while an average energy barrier of 1.97 eV leads to a slow diffusion of He in the GB plane. We further reveal by molecular dynamics simulations that the He diffusion will be dictated by GB migration through the motion of GB disconnections. Interestingly, we also observe a He-induced GB structural transition in classical simulations. The present work suggests that the GB does not provide fast transport channel for He, providing useful reference for the possible application of polycrystalline W under He irradiation in advanced nuclear fusion reactors. (C) 2017 Elsevier B.V. All rights reserved.
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