期刊
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
卷 26, 期 8, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-651X/aae400
关键词
atomistic modeling; interatomic potential; Ni-Cr system; phase diagram
资金
- National Science Foundation, Division of Materials Research [1708314]
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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