Realistic models of binary glasses from models of tetrahedral amorphous semiconductors

Abstract

We present an approach for modeling binary glasses beginning with models of tetrahedral amorphous semiconductors and report models of glassy ${\mathrm{GeSe}}_{2},{\mathrm{SiSe}}_{2},{\mathrm{SiO}}_{2},$ and ${\mathrm{GeSe}}_{4}.$ The topology of our models are analyzed through partial pair correlations and static structure factors. Structural properties, including the first sharp diffraction peak, electronic and vibrational properties are all in agreement with experiment. Our approach is simpler and faster than traditional melt-quench simulations and emphasizes the importance of correct topology of starting structure for successful modeling.