Theoretical predictions of heats of formation of fcc binary transition-metal alloys using the corrected effective-medium theory

Abstract

We present heats of formation of ordered fcc transition-metal binary alloys as predicted by the non-self-consistent electron density functional corrected effective-medium (CEM) theory. Two forms of the CEM theory are used. The first includes explicit numerical evaluation of the kinetic-exchange-correlation energy functional, a computationally intensive task. The second approximates this term as a local function of electron density and leads to a formulation that is very similar to the embedded-atom method. Calculated values of the energies of formation from the two forms of the CEM method are compared to each other and to experimental data. We demonstrate that both forms of the CEM theory provide formation energies accurate to within about 0.05--0.1 eV/atom (5--10 kJ/mol) for 3[ital d] and 4[ital d] binary alloys.