First-principles study of atomic ordering in bcc Cu–Al

Abstract

The order–disorder transitions and phase stability in the body centered cubic structure of Cu–Al binary alloys are studied by means of theoretical methods. The total energy of different ordered compounds sharing a common bcc Bravais lattice was calculated within the framework of density functional theory. A set of effective cluster interactions was calculated through a cluster expansion (CE) of the total energies. The finite temperature phase diagram of bcc Cu–Al was obtained using the CE formalism coupled with the cluster variation method calculation of the configurational entropy. These results are confronted with a simpler semi-empirical approach based on effective pair interactions obtained from experiment. Both approaches predict a single first-order A2/DO3 transition for compositions close to Cu3Al, in agreement with the most recent experimental results.