Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car–Parrinello molecular dynamics

Abstract

Car–Parrinello molecular dynamics simulations of vitreous silica (VS), sodium silicate (NS) and soda-lime silicate (NCS) glasses have been carried out in order to provide an accurate description of the local structure of these technologically important glasses. In particular, the microenvironment of network-modifier ions in NS and NCS glass is examined in detail in order to reveal the effect of incorporating a second modifier in the glass network. The comparison of the electronic densities of states allows a discussion of the effect of modifier ions on the bonding properties.