First-principles investigation of point defect and atomic diffusion in Al₂Ca

详细信息    查看全文

• 作者：Xiao Tian ; Jia-Ning Wang ; Ya-Ping Wang ; Xue-Feng Shi ; Bi-Yu Tang ; ^{tangbiyu@gxu.edu.cn}
• 关键词：First-principles calculations ; Point defects ; Atomic diffusion ; Activation barriers
• 刊名：Journal of Physics and Chemistry of Solids
• 出版年：2017
• 出版时间：April 2017
• 年：2017
• 卷：103
• 期：Complete
• 页码：6-12
• 全文大小：654 K
• 卷排序：103

文摘

The VAl vacancy is favorable nearby stoichiometry from energetic point of view. Energy profiles along different diffusion paths are obtained by using CI-NEB method. Both Al and Ca atomic diffusion in Al2Ca are mainly mediated by intrasublattice one-step jump. 3-jump cycle mechanism may make some contribution to the overall Al diffusion. Antistructure sublattice mechanism exhibits moderate activation barrier.