Molecular dynamic investigations of liquid nickels structural properties

Abstract

The effective pair potentials of liquid nickel have been derived by means of the inverse self-consistent method from the experimental diffraction data. The potentials provide highly accurate coincidence of experimental and simulated structural properties. The statistical analysis of Voronoi polyhedral and Delaunau simplices has shown that in the vicinity of the melting point in the structure of liquid nickel there are relatively stable spatial polytetrahedral formations with local 5-folder symmetry. With temperature rise such formations evolve to isolate and compact ones with preserving of the local five-folder symmetry.