Please use this identifier to cite or link to this item:
- Molecular dynamics simulations on devitrification: the PbF2 case
- Univ Angers
- Universidade Estadual Paulista (UNESP)
- In this work molecular dynamics 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 analyzed in order to access the possibility of modeling these properties. These interionic potentials are models developed to describe specific characteristic of PbF2, and thermodynamic properties were well reproduced by one of them, while the other proved well adapted to simulate 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. (C) 2002 American Institute of Physics.
- Journal of Chemical Physics. Melville: Amer Inst Physics, v. 117, n. 11, p. 5366-5372, 2002.
- American Institute of Physics (AIP)
- Acesso restrito
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.