Molecular dynamics studies of KCl-ZnCl 2 glasses

Abstract

The molecular dynamics calculations on halide glasses and melts in the system of KCl-ZnCl 2 were made by assuming the potential functions of Born-Mayer-Huggins form in order to obtain a correlation between the structure and the properties. The pair correlation functions calculated were in good agreement with the existing X-ray diffraction data. The structure of these glasses were obtained as a distorted random close packed array of Cl with Zn as network former is such a way as to maximize corner sharing of the ZnCl 4 tetrahedra and K ions are introduced in the cavity. By extending these simulations, the devitrification phenomena were investigated, although the length of time of computer run was subjected to a limitation of studying the important relaxation behaviors.