Structure of Zr/Ba/Na fluoride glass using molecular dynamics

Abstract

The structure of Zr/Ba/Na fluoride glass has been simulated by molecular dynamics using a crystal structure to tune the potentials. A variety of analytical techniques have been developed to extract the physical properties. Using these techniques on the simulated glass it has been shown that zirconium plays the major role in determining the structure and that the barium and sodium ions are distributed irregularly through the glass structure. The zirconium ions are arranged in equilateral triangles distributed irregularly through the glass. The average Zr–F coordination number is 7.21 with the fluorine ions arranged in a distorted octahedral structure around zirconium. The bridging between the Zr polyhedra is by a single fluorine approximately in a straight line.