Simulation of liquid Rb by the methods of classical and first-principle molecular dynamics and statistical geometrical analysis of the atomic structure models using the Voronoi-Delaunay method

Abstract

The atomic structures of liquid rubidium were simulated by classical and first-principle Molecular Dynamics methods for a range of temperatures. The pair potentials necessary for the Classical Molecular Dynamics calculations were obtained using diffraction data by the Schommers iterative method. In all cases simulated pair correlation functions and structure factors correctly reproduced the experimental ones. A Delaunay simplex, comprised by four atoms, is the simplest element of the structure. All atomic aggregates in an atomic structure consist of them. The structure factor of the simplicial voids system is additional structural characteristic which allows seeing distinction in structures with almost similar pair correlation functions. © 2008 IOP Publishing Ltd.