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DF: Dielektrische Festkörper

DF 6: Poster

DF 6.18: Poster

Wednesday, March 28, 2001, 14:30–18:00, Foyer S3

Molecular Dynamics Simulation Studies on the Structure and Dynamics of Lithium Silicate Glasses — •Radha D. Banhatti and Andreas Heuer — Inst. f. Phys. Chemie, WWU Münster, 48149 Münster

We investigate with the help of molecular dynamics simulations static and dynamic properties of lithium silicate systems. An effective two-body pair potentials of the Born-Meyer form with van der Waals interactions are used in the simulation. The potential parameters are taken from the work of Habasaki and Okada [U. Habasaki and I. Okada, Molecular Simulation 9, 319 (1992)]. Simulations have been performed for a broad range of temperatures and compositions. The pair correlation function compares well with experimental data. From analysis of the mean square displacement of the individual atomic species we obtained specific information about the ion transport, including the respective activation energies. Comparison with previous simulations by Horbach et al [J. Horbach and W. Kob, Phils. Mag. B 79, 1981 (1999)] on sodium silicate systems allow to elucidate differences in lithium and sodium dynamics. Furthermore comparison with experimental data is performed. By modifying the strength of the Li-Li interaction we get information about the relevance of the Li-Li interaction for the ion dynamics.