Molecular dynamic investigations of liquid nickels structural properties

TL;DR

This study uses molecular dynamics to analyze the structural properties of liquid nickel, revealing stable polytetrahedral formations near melting point that evolve with temperature, aligning well with experimental data.

Contribution

It introduces derived pair potentials from experimental data and provides detailed analysis of local structural formations in liquid nickel near melting point.

Findings

Stable polytetrahedral formations with five-fold symmetry exist near melting point.

These structures evolve into more isolated and compact forms as temperature increases.

Simulated structural properties closely match experimental diffraction data.

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.