title: 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 Q polyhedral distribution. The glass network is described as weakly connected with a large number of terminal oxygen atoms.
authors.affiliation: Laboratoire Science des Procédés Céramiques et de Traitement de Surface (SPCTS) UMR 7315 CNRS - Université de Limoges, Centre Européen de la Céramique, 12 rue Atlantis, 87068 Limoges Cedex, France. olivier.masson@unilim.fr.
authors.forename: Anastasia
authors.initials: A
authors.lastname: Gulenko
authors.forename: Olivier
authors.initials: O
authors.lastname: Masson
authors.forename: Abid
authors.initials: A
authors.lastname: Berghout
authors.forename: David
authors.initials: D
authors.lastname: Hamani
authors.forename: Philippe
authors.initials: P
authors.lastname: Thomas