Issue 14, 2002

Characterization of the complex ion dynamics in lithium silicate glasses via computer simulations

Abstract

We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen but the lithium ions can still be equilibrated. The lithium dynamics is studied via the analysis of different correlation functions. The activation energy for the lithium mobility agrees very well with experimental data. The correlation of the dynamics of adjacent ions is weak. At low temperatures the dynamics can be separated into local vibrational dynamics and hopping events between adjacent lithium sites. The derivative of the mean square displacement displays several characteristic time regimes. They can be directly mapped onto respective frequency regimes for the conductivity. In particular it is possible to identify time regimes dominated by localized dynamics and long-range dynamics, respectively. The question of time–temperature superposition is discussed for the mean square displacement and the incoherent scattering function.

Article information

Article type
Paper
Submitted
31 Jan 2002
Accepted
26 Mar 2002
First published
31 May 2002

Phys. Chem. Chem. Phys., 2002,4, 3185-3192

Characterization of the complex ion dynamics in lithium silicate glasses via computer simulations

A. Heuer, M. Kunow, M. Vogel and R. D. Banhatti, Phys. Chem. Chem. Phys., 2002, 4, 3185 DOI: 10.1039/B201121B

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