Ceramics-Silikáty 48, (1) 1 - 5 (2004) |
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VOLUMES AND VOLUME FLUCTUATIONS OF VORONOI POLYHEDRA IN MD SIMULATED SILICATE GLASSES
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Gedeon Ondrej 1, Liška Marek 2, Macháček Jan 1
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1 Department of Glass and Ceramics, Institute of Chemical Technology
Technická 5, 166 28 Prague 6, Czech Republic
2 Joint Glass Lab of Institute of Inorganic Chemistry of Slovak Academy of Sciences and Alexander Dubček University of Trenčín,
Študentská 2, 911 50 Trenčín, Slovak Republic
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Keywords: Silicate glass, Molecular dynamics, Voronoi polyhedra, Structure, Fluctuations
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The method of Voronoi polyhedra analysis of silicate glass was suggested in terms of the averaged volumes and the volume
fluctuations for each kind of the present particle; and demonstrated for 15K₂O·85SiO₂ glass. The thermal expansion coefficient
was separated into the partial molar contributions of the individual glass components. The calculated overall value of
the thermal expansion coefficient was found in a reasonable agreement with the experimental value. The relative volume fluctuation
of VP was used as a sensitive indicator of the structural changes induced by the temperature increase. The different
positions of the well ordered SiO₄ sub-network manifest itself in lower but stronger temperature dependent values of the relative
volume fluctuations of silicon Voronoi polyhedra. |
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