Open AccessInterface-energy calculation for Ag/Ni twist boundaries with MAEAM
Author(s) -
Jian-Min Zhang,
Xin Hong,
Wei Xiu-Mei
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.237
Subject(s) - twist , boundary (topology) , materials science , energy (signal processing) , energy minimization , interface (matter) , total energy , crystallography , condensed matter physics , geometry , physics , chemistry , composite material , contact angle , mathematical analysis , mathematics , quantum mechanics , psychology , sessile drop technique , displacement (psychology) , psychotherapist
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.