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中国物理学会期刊

用MAEAM法计算Ag/Ni的界面能

CSTR: 32037.14.aps.54.237

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

CSTR: 32037.14.aps.54.237
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  • 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°).

     

    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.

     

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