Molecular Dynamics simulations of borate glasses

Abstract

Abstract The results of Molecular Dynamics simulations of borate glass (B2O3) using three-particle interactions are presented. These calculations yield a glass consisting of randomly connected BO3 triangles. Infrared and Raman spectra have been calculated and compared with experimental spectra. The calculated infrared spectra show two main bands, one at 650 cm−1 and one at 1250 cm−1, in agreement with experiment. The Raman spectra reproduce the experimental peak at 805 cm−1 but the peak width is a factor of ten too large. Apparently, the simulated glasses have less short range order than the laboratory glasses.