文献类型：期刊文献

中文题名：Effects of the Be_(22)W phase formation on hydrogen retention and blistering in mixed Be/W systems

英文题名：Effects of the Be22W phase formation on hydrogen retention and blistering in mixed Be/W systems

作者：Cao, Jin-Li[1];He, Bing-Ling[2];Xiao, Wei[1,3];Wang, Li-Gen[3]

第一作者：Cao, Jin-Li

通讯作者：Xiao, W[1];Xiao, W[2]

机构：[1]Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China;[2]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China;[3]Gen Res Inst Nonferrous Met, State Key Lab Nonferrous Met & Proc, Beijing 100088, Peoples R China

第一机构：Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China

通讯机构：[1]corresponding author), Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China;[2]corresponding author), Gen Res Inst Nonferrous Met, State Key Lab Nonferrous Met & Proc, Beijing 100088, Peoples R China.

年份：2017

卷号：26

期号：7

中文期刊名：中国物理B：英文版

外文期刊名：CHINESE PHYSICS B

收录：CSTPCD;;EI(收录号：20172803902389);Scopus(收录号：2-s2.0-85021711452);WOS:【SCI-EXPANDED(收录号:WOS:000405131800001)】；CSCD:【CSCD2017_2018】；

基金：Project supported by the National Magnetic Confinement Fusion Program of China (Grant Nos. 2014GB104003 and 2015GB105001) and the National Natural Science Foundation of China (Grant No. 51504033).

语种：英文

中文关键词：相形成;混合;起泡;系统;氢

外文关键词：first-principles; hydrogen; Be22W

摘要：We have performed first-principles density functional theory calculations to investigate the retention and migration of hydrogen in Be_(22) W, a stable low-W intermetallic compound. The solution energy of interstitial H in Be_(22) W is found to be 0.49 eV lower, while the diffusion barrier, on the other hand, is higher by 0.13 eV compared to those in pure hcp-Be. The higher solubility and lower diffusivity for H atoms make Be_(22) W a potential beneficial secondary phase in hcp-Be to impede the accumulation of H atoms, and hence better resist H blistering. We also find that in Be_(22) W, the attraction between an interstitial H and a beryllium vacancy ranges from 0.34 eV to 1.08 eV, which indicates a weaker trapping for hydrogen than in pure Be. Our calculated results suggest that small size Be_(22) W particles in hcp-Be might serve as the hydrogen trapping centers, hinder hydrogen bubble growth, and improve the resistance to irradiation void swelling, just as dispersed oxide particles in steel do.
We have performed first-principles density functional theory calculations to investigate the retention and migration of hydrogen in Be22W, a stable low-W intermetallic compound. The solution energy of interstitial H in Be22W is found to be 0.49 eV lower, while the diffusion barrier, on the other hand, is higher by 0.13 eV compared to those in pure hcp-Be. The higher solubility and lower diffusivity for H atoms make Be22W a potential beneficial secondary phase in hcp-Be to impede the accumulation of H atoms, and hence better resist H blistering. We also find that in Be22W, the attraction between an interstitial H and a beryllium vacancy ranges from 0.34 eV to 1.08 eV, which indicates a weaker trapping for hydrogen than in pure Be. Our calculated results suggest that small size Be22W particles in hcp-Be might serve as the hydrogen trapping centers, hinder hydrogen bubble growth, and improve the resistance to irradiation void swelling, just as dispersed oxide particles in steel do.