Molecular dynamics of 33Na2O.20TiO2.47SiO2 melt and glass

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 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 TiO x (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.