Volume 74, Number 3, May 2006
|Page(s)||459 - 465|
|Section||Condensed matter: structural, mechanical and thermal properties|
|Published online||29 March 2006|
Slow dynamics in ion-conducting sodium silicate melts: Simulation and mode-coupling theory
University of Edinburgh, School of Physics, JCMB The Kings Buildings Mayfield Road, Edinburgh EH9 3JZ, UK
2 Institut für Physik, Johannes-Gutenberg-Universität Mainz Staudinger Weg 7, D-55099 Mainz, Germany
Accepted: 3 March 2006
Calculations within the mode-coupling theory of the glass transition (MCT) are used to elucidate the structure-dynamics relation in sodium-silicate melts (NSx) of varying sodium concentration. Using only the partial static structure factors from molecular-dynamics (MD) computer simulation as input, MCT qualitatively reproduces the large separation in relaxation time scales between the sodium and the silicon/oxygen components peculiar to such mixtures. This shows that it is possible to explain the fast sodium-ion dynamics observed in sodium-silicate melts using MCT as a microscopic theory, and from the averaged equilibrium structure alone.
PACS: 64.70.Pf – Glass transitions / 61.20.Ja – Computer simulation of liquid structure / 66.30.Hs – Self-diffusion and ionic conduction in nonmetals
© EDP Sciences, 2006
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