Use of interatomic space for studying structure transition in melts

Abstract Recent works on studying the geometrical characteristics of disordered atomic models showed that the configurations of interatomic space in structural models are sensitive to structural features. Therefore the change of the interatomic space in liquid Cs, Hg and Ga with heating was investigated in this work. The models of the structure, containing 1000–3000 atoms, were constructed by the Reverse Monte Carlo and Schommers methods for a series of temperatures for the liquid phase of Cs, Hg and Ga. The Delaunay simplex method was used to study the structure of the interatomic space in these models. On the basis of this analysis it was found, that a gradual structural change occurs in liquid metals. Some liquids (for example Hg, Ga) have a local crystal-like structure just above the melting point and they become random liquids at higher temperatures. Liquid Cs forms an expanded inhomogeneous structure with a great number of pair bonds at high temperatures, and liquid Hg does not.