The analysis of the short-range-order atomic structure of liquid metals by the Voronoi polyhedron method and a check of the adequacy of the results gained by the RMC method

Abstract

The atomic structures of liquid metals were simulated by the reverse Monte Carlo (RMC) and molecular dynamics (MD) methods. The pair potentials necessary for the MD calculations were obtained using diffraction data obtained by the Schommers iterative method. In all cases the simulated pair correlation function correctly reproduced the experimental one. The check of the adequacy of the results gained by the RMC method was carried out by considering the statistical–geometrical parameters of the two simulated structures by the Voronoi polyhedron (VP) method. It is shown that the atomic structure obtained by the RMC method has a wider spectrum of topological VP parameters than that constructed by the MD method, but their metrical and topological parameters are very similar. This indicates that the RMC method gives an adequate reproduction of the atomic structure and can be an effective tool for qualitative and semi quantitative studies of the properties of disordered systems.