ISSN 0862-5468 (Print), ISSN 1804-5847 (online) 

Ceramics-Silikáty 41, (3) 91 - 94 (1997)


MOLECULAR DYNAMICS OF 33Na₂O.20TiO₂.47SiO₂ MELT AND GLASS
 
Antalík Jozef, Liška Marek, Turi Nagy Ladislav
 
Faculty of Chemical Technology, Slovak Technical University, Radlinského 9, 812 37 Bratislava, Slovak Republik 2

Results of molecular dynamics (MD) simulation of title glass (T = 500 K) and melt (T = 1500 K) are reported for two sizes of a basic computational cell, corresponding to the density of 1900 kg m⁻³ and 2000 kg m⁻³, respectively. Partial cation-anion pair radial distribution functions (RDFs) and corresponding mean co-ordination numbers describing the short range - nearest neighbour order, were found to be almost insensitive to the studied density change at both considered temperatures. Silicon was found four- and five-coordinated by oxygen, while the co-ordination numbers 4, 5 and 6 were detected for the Ti/O co-ordination on the basis of direct polyhedra analysis. The distribution of TiOx (x = 4,5,6) coordination polyhedra was sensitive to the density at both considered temperatures. The increasing density shifts this distribution towards the five-coordination. The abundance of five coordinated titanium and silicon is positively correlated with temperature.


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