Modified embedded-atom interatomic potential for Co-W and Al-W systems

Abstract

A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Co-W and Al-W binary system using previously developed MEAM potentials of Co, Al and W. The potential parameters were determined by fitting the experimental data on the enthalpy of formation, lattice parameter, melting point and elastic constants. The present potentials generally reproduce the fundamental physical properties of the Co-W and Al-W systems accurately. The lattice parameters, the enthalpy of formation, the thermal stability and the elastic constants match well with experiment and the first-principles results. The enthalpy of mixing and the enthalpy of formation and mixing of liquid are in good agreement with CALPHAD calculations. The potentials can be easily combined with already-developed MEAM potentials for binary cobalt systems and can be used to describe Co-Al-W-based multicomponent alloys, especially for interfacial properties.