Angular-dependent interatomic potential for the binary Ni-Cr system

Abstract

A new interatomic potential has been developed for the Ni-Cr system in the angular-dependent potential (ADP) format by fitting the potential parameters to a set of experimental and first-principles data. The ADP potential reproduces a wide range of properties of both elements as well as binary alloys with reasonable accuracy, including thermal and mechanical properties, defects, melting points of Ni and Cr, and the Ni-Cr phase diagram. The potential can be used for atomistic simulations of solidification, mechanical behavior and microstructure of the Ni-based and Cr-based phases as well as two-phase alloys.