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

作者信息

Gulenko Anastasia, Masson Olivier, Berghout Abid, Hamani David, Thomas Philippe

机构信息

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.

出版信息

Phys Chem Chem Phys. 2014 Jul 21;16(27):14150-60. doi: 10.1039/c4cp01273a. Epub 2014 Jun 6.

DOI:10.1039/c4cp01273a
PMID:24905883
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.

摘要

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