AB initio calculation of the thermodynamic properties of liquid alloys with the application to NiAl. A nonlocal resonant pseudopotential approach

Abstract

The pseudopotential method and the thermodynamic perturbation theory are applied to investigate the thermodynamics of liquid NiAl alloys. Taking into consideration the change transfer within the framework of nonlocal resonant potential model we can rather well describe the equilibrium volume, the energy and the excess entropy of mixing, the dynamic viscosity within the hole concentration interval in the system under consideration.