Otro
Molecular dynamics simulations on devitrification: the PbF2 case
Registro en:
Journal of Chemical Physics. Melville: Amer Inst Physics, v. 117, n. 11, p. 5366-5372, 2002.
0021-9606
10.1063/1.1501119
WOS:000177684400030
WOS000177684400030.pdf
Autor
Silva, MAP
Monteil, A.
Messaddeq, Younes
Ribeiro, SJL
Resumen
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.