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

Heuer A, Kunow M, Vogel M, Banhatti RD

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 incoherentscattering function.