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

CA Howells and Y Mishin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085008 (2018).

DOI: 10.1088/1361-651X/aae400

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.

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