Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics

Abstract

In this work we present for the first time empirical interatomic potentials that are able to reproduce TeO₂-based systems. Using these potentials in classical molecular dynamics simulations, we obtained first results for the pure TeO₂ glass structure model. The calculated pair distribution function is in good agreement with the experimental one, which indicates a realistic glass structure model. We investigated the short- and medium-range TeO₂ glass structures. The local environment of the Te atom strongly varies, so that the glass structure model has a broad Qⁿ_m polyhedral distribution. The glass network is described as weakly connected with a large number of terminal oxygen atoms.