Computer modeling of the structures of liquid nickel and amorphous Ni62Nb38 alloy

An iterative scheme for calculating pair potentials of interparticle interaction and constructing computer models of noncrystalline systems based upon the Born-Green-Bogolyubov model and the method of molecular dynamics was applied to the available experimental structural data on liquid Ni and the amorphous Ni62Nb38 alloy. The pair potentials calculated for both systems and used in the molecular dynamics method give rise to the models with the pair-correlation functions that agree well with the experimental functions. One and the same set of partial pair potentials enables one to describe with sufficient accuracy the structures and volumes of liquid Ni and the amorphous alloy Ni62Nb38. The structures of the constructed models are examined and the self-diffusion coefficient for liquid Ni is calculated.