Molecular dynamics simulations on devitrification: The PbF_2 case

摘要

In this work molecular dynmics simulations were performed to reproduce the kinetic and thermodynamic transformations occurring during melt crystallization, vitrification, and glass crystallization (devitrification) of PbF_2. Two potential parameters were analyzed in order to acdess the possibility of modeling these properties. These interionic potentials are models developed to describe specific characteristic of PbF_2, and thermodynamic properties were well reproduced by one of them, while the other proved well adapted to simulte the crystalline structure of this fluoride. By a modeled nonisothermal heat treatment of the glass, it was shown that the devitrification of a cubic structure in which the Pb-Pb distances are in good agreement with theory and experiment.