Atomistic modelling of silicate glasses

Coordinator : Simona Ispas

Silicate glasses (composed of SiO₂ and oxides) are amorphous solids, lacking the periodic structure typical of crystals. They are generally produced by extremely rapid cooling of a liquid.

These glasses have been part of our civilisation for thousands of years, and are now essential to our everyday lives, whether in buildings, cars, fibre optics, lenses, glasses, bottles or even touch screens.

The properties of glasses vary in complex ways depending on their composition and conditions of temperature and pressure. However, our understanding of these variations in relation to their microscopic structure remains incomplete. In this context, atomistic modelling has become an essential method that complements experimental approaches.

We perform ab initio and classical molecular dynamics simulations to shed light on various aspects of the physics and chemistry of silicate glasses (e.g. structural, dynamic, electronic and spectroscopic properties, or reaction mechanisms at the glass/water interface).