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

In this work we present for the first time empirical interatomic potentials that are able to reproduce TeO 2 -based systems. Using these potentials in classical molecular dynamics simulations, we obtained first results for the pure TeO 2 glass structure model. The calculated pair distribution functi...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Physical chemistry chemical physics : PCCP 2014-07, Vol.16 (27), p.1415-1416
Hauptverfasser: Gulenko, Anastasia, Masson, Olivier, Berghout, Abid, Hamani, David, Thomas, Philippe
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:In this work we present for the first time empirical interatomic potentials that are able to reproduce TeO 2 -based systems. Using these potentials in classical molecular dynamics simulations, we obtained first results for the pure TeO 2 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 TeO 2 glass structures. The local environment of the Te atom strongly varies, so that the glass structure model has a broad Q n m polyhedral distribution. The glass network is described as weakly connected with a large number of terminal oxygen atoms. This article derives the interatomic potential for the TeO 2 system and presents the first results of molecular dynamics simulations of the pure TeO 2 structure.
ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp01273a