The lattice relaxation of positively charged and neutral oxygen vacancies in cubic zirconia as well as their migration mechanisms are examined by means of first principles simulation. A higher migration barrier is obtained for the neutral vacancy compared to the positively charged vacancy. Using crystal orbital Hamilton population analysis, we attribute this to the formation of a covalent bonding state between Zr atoms surrounding the vacancy in the neutral case and lack thereof in the positively charged case.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)