Density-functional theory applied to phase transformations in transition-metal alloys

Abstract

A new theory of cluster expansions has been derived, which allows one, for the first time, to estimate the energy of a disordered system from first principles. The cluster variables are derived from a series of density-functional calculations on ordered compounds. The disordering temperatures calculated with this theory show the correct trends for binary alloys of 4d transition metals, and are in excellent agreement with the experimental phase diagrams in most cases. © 1983 The American Physical Society.