Structural properties of simulated liquid and amorphous TiO2

Abstract

Structural properties of liquid and amorphous TiO2 have been studied in a model containing 3000 particles under periodic boundary conditions with the pairwise interatomic potentials proposed by Matsui and Akaogi. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. Structural properties of an amorphous model obtained at 350 K have been analyzed in details through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Calculations show that calculated data agree well with the experimental ones. The evolution of structure upon cooling from the melt was observed and discussed. Calculations show that amorphous TiO2 has a distorted octahedral network structure with the mean coordination number Z Ti-O ≈ 6.0 and ZO-Ti ≈ 3.0. © 2007 WILEY-VCH Verlag GmbH & Co. KGaA.