Study of the Diffusion Properties of Oxygen in TiO2
А. В. Бакулин, Л. С. Чумакова, S. E. Kulkova
Abstract
The formation energies of oxygen vacancies and the migration barriers of oxygen in TiO2 with a rutile structure have been calculated by the projector augmented-wave method within the electron density functional theory. We have derived analytical expressions for the temperature-dependent diffusion coefficients along two crystallographic directions using Landman’s method and calculated the activation energies and the pre-exponential factor. The temperature-dependent diffusion coefficient is shown to be in good agreement with the experiment and with the results obtained previously by the statistical method. The influence of impurities on the diffusion properties of oxygen in the oxide is discussed.
Topics & Concepts
DiffusionMaterials scienceOxygenRutileEffective diffusion coefficientImpurityThermodynamicsAmbipolar diffusionExponential functionSolid-state physicsOxideCondensed matter physicsElectronPhysicsChemistryNuclear physicsQuantum mechanicsOrganic chemistryMathematicsMagnetic resonance imagingMetallurgyMathematical analysisMedicineRadiologyNuclear materials and radiation effectsNuclear Materials and Propertiesnanoparticles nucleation surface interactions