Statics of Phase Transformation in Ni-Al, Ni-Ti And Cu-Zn: a First Principles Study

Abstract

AbstractWe show that the interplay between electronic structure properties, crystalline effects and local chemical order is quite distinct for Ni-Al, Ni-Ti and Cu-Zn, although they all exhibit a first order displacive transformation upon cooling from a high temperature partially ordered B2 phase. For this purpose, electronic structure and phase stability properties of these three alloys are investigated with a first principles approach. The study is based upon the Generalized Perturbation Method applied to the Korringa-Kohn-Rostoker multiple scattering description of the Coherent Potential Approximation, and temperature effects are taken into account within a generalized mean field approach.