Abstract
Phosphorus is commonly regarded as a common impurity and detrimental element in most Fe-base and Ni-base alloys. To study the problem in detail, it is feasible to use computer simulation techniques, which can investigate events on a much finer space and time scale than can be reached with presently available experimental techniques. The study of fracture and embrittlement at the atomic scale often used molecular dynamics (MD) and quantum-chemical methods. The most important and difficult step of molecular dynamics simulation is the determination of interatomic potential. As the first step of studying on the behavior of phosphorus in Ni-Cr-Fe system, the goal of this paper is to study the behavior of phosphorus in Ni grain boundary.
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