Quantum Mechanical Calculations Of Elastic Properties Of Doped Tetragonal Yttria-Stabilized Zirconium Dioxide

Abstract

We report first principles calculations of the electronic and elastic properties of yttriastabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2,MgO and Al2O3. It is shown that addition of such dopants affects selected elastic propertiesof ZrO2, which is driven by the attraction of electron density by dopant atom and creationof stronger dopant–oxygen bonds. This effect contributes to the increase of superplasticityof doped material.

Keywords

• Y-stabilized zirconia; superplasticity; net charge; ab initio calculations