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

Abstract

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.