Molecular dynamics simulation of high-pressure densification of fluorozirconate glass

摘要

Molecular dynamics simulations have been performed for a fluorozirconate glass and its model crystals in order to investigate the mechanism of the peculiar high-pressure densification phenomenon of the glass. All the polymorphs and the pressure-induced phase-transition of the model crystals were satisfactorily reproduced. The changes in the density, the F- coordination number and the connectivity of Zr-n polyhedra during the compression-decompression process are investigated under the glassy state. The density increases under high pressure, accompanying the increases in the coordination number and the connectivity. The effect of annealing treatment near T-g is also investigated. The effect was significant around 20 GPa, around which a maximum was found in the treatment-pressure dependence of density after decompression, only for the samples with the annealing treatment before decompression. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 39]