Effect of grain boundary structures on the behavior of He defects in Ni:An atomistic study

作     者：龚恒风 严岩 张显生 吕伟 刘彤 任啟森 

作者机构：ATF R&DChina Nuclear Power Technology Research Institute Co.LtdShenzhen 518000China Shanghai Institute of Applied PhysicsDivision of Nuclear Materials and EngineeringChinese Academy of SciencesShanghai 201800China Key Laboratory of Interracial Physics and TechnologyChinese Academy of SciencesShanghai 201800China Department of Mechanical EngineeringUniversity of MichiganAnn ArborMichigan 48109USA 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2017年第26卷第9期

页      面：137-143页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：Project supported by the Program of International S&T Cooperation,China(Grant No.2014DFG60230) the National Basic Research Program of China(Grant No.2010CB934504) Strategically Leading Program of the Chinese Academy of Sciences(Grant No.XDA02040100) the Shanghai Municipal Science and Technology Commission,China(Grant No.13ZR1448000) the National Natural Science Foundation of China(Grant Nos.91326105 and 21306220) 

主　　题：molecular dynamics trapping strength helium defect grain boundary 

摘      要：We investigated the effect of grain boundary structures on the trapping strength of HeN（N is the number of helium atoms） defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The He_N defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the HeN defect increases with the defect size. Moreover, the binding strength of the HeN defect to the Σ3（112）[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.