Use of the Voronoi polyhedra method for analyzing short-range-order of liquid cesium and its reproducibility in reverse Monte Carlo modeling

Abstract

In this work, determining the uniqueness of results by the Reverse Monte Carlo (RMC) method was carried out by comparing the characteristics of Voronoi polyhedra in the RMC model and a model constructed by the classical method of molecular dynamics (MD). Both models gave pair correlation functions, which practically coincided with the target, which were obtained using the diffraction experiment. In the range of temperatures near the melting point for melts of pure metals and, apparently, for liquid alloys with a strong coupling between components when the appearance of clustering can be observed, the RMC method is not as precise as the MD method. The results of the analysis carried out allow us to conclude that the use of a RMC method for simulating the structure of a liquid metal is justifiable for such temperatures when the melt becomes structurally homogeneous. It is possible to conclude that the RMC method allows for a rather adequate reproduction of an atomic structure and can be an effective tool for qualitative and semiquantitative studies of the properties of disordered systems.