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

Anastasia Gulenko 1 Olivier Masson 1 Abid Berghout 1 David Hamani 1 Philippe Thomas 1
1 SPCTS-AXE3 - Axe 3 : organisation structurale multiéchelle des matériaux
SPCTS - Science des Procédés Céramiques et de Traitements de Surface
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.
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Soumis le : mardi 22 juillet 2014 - 09:09:02
Dernière modification le : jeudi 6 septembre 2018 - 15:12:04

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Anastasia Gulenko, Olivier Masson, Abid Berghout, David Hamani, Philippe Thomas. Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (27), pp.14150-14160. ⟨10.1039/c4cp01273a⟩. ⟨hal-01027449⟩



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