Constant pressure and temperature molecular dynamics were accomplished with TiO, periodic super-cells containing double charged oxygen vacancies at different concentrations in order to study the transition of the non-stoichiometric TiO2-x towards the mixed state {TiO2-x+TinO2n-l}. The results were compared to experimental investigations published previously.

Study of the Solubility Limit of Oxygen Vacancies in TiO2-x using Molecular Dynamics. Meis, C., Fleche, J.L.: Solid State Ionics, 1997, 101-103[1], 333-5