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...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2014-07, Vol.16 (27), p.1415-1416 |
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Format: | Artikel |
Sprache: | eng |
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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. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c4cp01273a |