Theoretical calculation of the free energy of mixing of liquid transition-metal alloys using a bond-order potential and thermodynamic perturbation theory (original) (raw)

Here, we demonstrate an extensive theoretical analysis of the free energy of mixing of liquid transition-metal alloys. The interatomic interaction is modeled by a semi-empirical potential, where the contributions from nearly-free and tight-binding electrons are described by the pseudopotential perturbation theory and the bondorder tight-binding potential, respectively. The liquid structure and the structure-dependent part of the free energy are calculated through the Weeks-Chandler-Anderson (WCA) approach with the non-additive hardsphere reference system. The calculated free energy of mixing values shows reasonable agreement with experimental values, especially for alloys with small differences in group numbers for their components.