摘要
The cluster expansion method(CEM)is a widely used lattice-based technique in the study of multicomponent alloys.Despite its prevalent use,a clear understanding of expansion terms is lacking.Wepresent amodern mathematical formalism of the CEM and introduce the cluster decomposition-a unique and basis-independent decomposition for functions of the atomic configuration in a crystal.
基金
funded by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences,Materials Sciences and Engineering Division under Contract No.DE-AC02-05-CH11231(Materials Project program KC23MP)。
