用MAEAM法计算Ag/Ni的界面能

Interface-energy calculation for Ag/Ni twist boundaries with MAEAM

采用改进分析型嵌入原子法计算了Ag( 111) Ni( 0 0 1)和Ag( 0 0 1) Ni( 111)扭转界面的能量 ,结果表明 :对Ag( 111) Ni( 0 0 1)界面 ,当扭转角等于 0°(或 30°)时界面能最小 ,这一择优扭转角取向和Gao等人的实验结果一致 ;同样 ,对Ag( 0 0 1) Ni( 111)界面 ,当扭转角等于 0°(或 30°)时界面能最小 ;从界面能最小化考虑 ,Ag( 0 0 1) Ni( 111)扭转界面的择优扭转角也为 0°(或 30°) .

Interface-energies of Ag(111)//Ni(001) and Ag(001)//Ni(111)) twist boundaries have been calculated with the modified afom-embeded analysis method (MAEAM). The results show that, for Ag(111)//Ni(001) twist boundary, the lowest energy is corresponding to the twist angle theta=0degrees (or 30degrees), this preferable twist angle orientation is consistent with the experimental results reported in the literature. For Ag(001)//Ni(111) twist boundary, similarly, the lowest energy is corresponding to theta=0degrees (or 309. From interface energy minimization, the preferable twist angle is 0degrees (or 30degrees) for Ag(001)//Ni(111) twist boundary too.