Structure and thermal conductivity of high-pressure-treated silica glass. A molecular dynamics study

Abstract

High-pressure treatment of oxide glasses can lead to significant alteration of various material properties such as increased density, ductility, and elastic moduli. In this study, a model of melt-quenched bulk silica glass was subject to high-pressure treatments (up to 16 GPa) using molecular dynamics simulations. The thermal conductivity of such prepared glass structures was determined using the equilibrium Green–Kubo method. We observed that, up to the pressure treatments of ∼6 GPa, the structure exhibits moderate density increase and a much steeper increase between 6 and 16 GPa, with associated density increase of fivefold silicon atoms. We also observed a noticeable increase (up to 20%) of the thermal conductivity in samples subjected to high-pressure treatments. The observed increases are somewhat, but not significantly, larger than those predicted by the minimum thermal conductivity model, accounting for density and elastic moduli increase.