Electronic theory of ordering and segregation in binary alloys: Application to simple metals

Abstract

An electronic theory for the total energy of binary alloys is developed and applied successfully to alkali-alkali— and noble-noble—metal alloys. The theory uses the extended cluster-Bethe-lattice method to compute the electronic density of states. A new scheme for incorporating the long-range effects of the Coulomb interaction is developed and used to determine the parameters of the Hamiltonian self-consistently as a function of the charge transfer between the elemental components. This approach allows the energy of a binary alloy to be calculated as a function of arbitrary concentration and short-range order with the use of only properties of the pure constituents.