Electronic theory of the alloy phase stability of Cu-Ag, Cu-Au, and Ag-Au systems

Abstract

It is demonstrated that electronic structure calculations using the local-density approximation with density-functional theory accounts for the distinctly different behaviors in the equilibrium phase diagrams among Cu-Ag, Cu-Au, and Ag-Au alloy systems. A detailed microscopic analysis is made based on the prescription proposed by Connolly and Williams.