Molecular Statics Simulation of Hydrogen Defect Interaction in Tungsten

作     者：李小椿 刘亦男 余一 牛国鉴 罗广南 舒小林 

作者机构：Institute of Plasma PhysicsChinese Academy of Sciences School of Physics & Nuclear Energy EngineeringBeihang University 

出 版 物：《Plasma Science and Technology》 (等离子体科学和技术（英文版）)

年 卷 期：2015年第17卷第6期

页      面：524-528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：supported by National Natural Science Foundation of China(Nos.51171008 and 11405201) the National Magnetic Confinement Fusion Program of China(No.2013GB1090) 

主　　题：tungsten hydrogen defect molecular statics 

摘      要：Hydrogen （H） defect interactions have been investigated by molecular statics sim- ulations in tungsten （W）, including H-H interactions and interactions between H and W self- interstitial atoms. The interactions between H and small H-vacancy clusters are also demonstrated; the binding energies of an H, a vacancy and a self-interstitial W to an H-vacancy cluster depend on the H-to-vacancy ratio. We conclude that H bubble formation needs a high concentration of H in W for the H bubble nucleation and growth, which are also governed by the H-to-vacancy ratio of the cluster. The vacancy first combines with H atoms and a cluster forms, then the H-vacancy cluster goes through the whole process of vacancy capture, H capture, and vacancy capture again, and as a result the H-vacancy cluster grows larger and larger. Finally, the H bubble forms.