A MOLECULAR DYNAMICS STUDY OF Li-DOPED BORATE GLASSES

Abstract

The objective of this work is to investigate the effect of alkali content and temperature on the microstructure of lithium borate glasses, xLi 2 O · (1 − x)B 2 O 3 . We have applied the molecular dynamics technique with Ewald summation and periodic boundary conditions to a collection of ca. 256 par-ticles confined within a primitive cubic cell and interacting through a Born-Mayer-Huggins type of potential augmented with three-body angular terms. The results of this study have been discussed in relation to experimental structural data obtained by NMR and infrared spectroscopies.