Molecular Dynamics simulations on devitrification

In this work Molecular Dynamics (MD) simulations were performed to reproduce the kinetic and thermodynamic transformations occurring during melt crystallization, vitrification and glass crystallization (devitrification) of PbF2. Two potential parameters were previoulsy analysed in order to access the possibility of modelling these properties and thermodynamic properties were well reproduced by one of them, while the other revealed well addapted to simulate the crystalline structure of this fluoride. By a modelled non-isothermal heat treatment of the glass, it was obtained the devitrification of a cubic structure in which the Pb-Pb distances are in good agreement with theory and experiment.