Generalized model for atomic site preference in crystal and its application in rare-earth alloys
作者： Xiao-dong Ni , Nan-xian Chen , Jiang Shen , Ye Yuan
DOI: 10.1016/J.INTERMET.2008.07.011
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摘要: Abstract A generalized atomic site preference (ASP) model for crystalline compounds is developed. The ASP state can be characterized quantitatively by the distribution tensor or tensor. freedoms and value ranges of parameters are analyzed determined. Based on present model, behaviors atom Al in LaNi5−xAlx with CaCu5 structure M SmCo12−xMx (M = Mn Mo) ThMn12 simulated a thermodynamic mean field method inversed pair potentials. calculated results show (1) LaNi5−xAlx, degree Ni sublattice g decreases increasing composition, all atoms occupy preferentially; (2) Mn Mo prefer to locate i alloys. agree well experimental and/or reported theoretical calculations literature.
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