Structural and dynamical properties of sodium silicate melts: an investigation by molecular dynamics computer simulation

We present the results of large-scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the coordination numbers, the temperature dependence of the Q((n)) species and the static structure factor, and compare them with experiments. We show that the structure is described by a partially destroyed tetrahedral SiO4 network and the homogeneously distributed sodium atoms, which are surrounded on average by 16 silicon and other sodium atoms as nearest neighbors. We compare the diffusion of the atoms in the sodium silicate systems with that in pure silica and show that it is much slower in the latter. The sodium diffusion is characterized by an activated hopping through the Si-O matrix, which is frozen with respect to the movement of the sodium atoms. We identify the elementary diffusion steps for the sodium and the oxygen diffusion and find that in the case of sodium they are related to the breaking of a Na-Na bond and in the case of oxygen to that of a Si-O bond. From the self-part of the van Hove correlation function, we recognize that at least two successive diffusion steps of a sodium atom are spatially highly correlated with each other. With the same quantity, we show that at low temperatures also the oxygen diffusion is characterized by activated hopping events. (C) 2001 Elsevier Science B.V. All rights reserved.