Electronic structure, alloy phase stability and phase diagrams

Abstract

We review the relevance of electronic structure calculations to the determination of alloy phase stability and alloy phase diagrams. The Connolly-Williams method, the generalized perturbation method, the embedded cluster method and the method of concentration waves are presented and their main features are discussed and compared. The results of calculations of effective cluster interactions in substitutionally disordered alloys and of phase diagrams for specific alloy systems, e.g. PdRh, PdV and AlLi, are shown and work currently in progress is briefly described.