The glass transition and diffusion in liquid TiO2 were studied in a model containing 3000 atoms via molecular dynamics simulation. The density dependence of the glass transition temperature, Tg, of liquid TiO2 was found and considered. Diffusion of atomic species in 3.80g/cm3 TiO2 models was investigated over a wide temperature range from 2100 to 7000K. It was found that the temperature dependence of the diffusion constant of atomic species follows an Arrhenius law at relatively low temperatures above the melting point, and at higher temperatures it deviated from an Arrhenius law. Differences between the structures of amorphous TiO2 models at three different densities in the range from 3.80 to 4.20g/cm3 were found and were considered. In addition, a transition from a low-density liquid form to a high-density liquid) form was found.

The Glass Transition and Diffusion in Simulated Liquid TiO2. Hoang, V.V.: Journal of Physics - Condensed Matter, 2007, 19[41], 416109