用MAEAM法计算Ag/Ni的界面能

采用改进分析型嵌入原子法计算了Ag(111)//Ni(001)和Ag(001)//Ni(111)扭转界面的能量，结果表明：对Ag(111)//Ni(001)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(001)//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(001)//Ni(111)扭转界面的择优扭转角也为0°（或30°）. 关键词： Ag/Ni界面 界面能 计算 改进分析型嵌入原子法 近重合位置点阵

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

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 θ=0° (or 30°), 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 θ=0° (or 30°). From interface energy minimization, the preferable twist angle is 0° (or 30°) for Ag(001)//Ni(111) twist boundary too.