A stabilization mechanism of zirconia based on oxygen vacancies only
By S. Fabris, A. Paxton, M. Finnis. 2002
374 citations recorded by the source corpus.
Abstract The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO2) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different vacancy concentrations are calculated, equivalent in concentration to the charge compensating vacancies associated with dissolved yttria (Y2O3) in the tetragonal and cubic phase fields (3.2 and 14.4% mol, respectively). The model is shown to predict the large relaxations around an oxygen vacancy, and the clustering of vacancies along the 111 directions, in good agreement with experiments and first principles calculations. The vacancies alone are shown to explain the stabilization of cubic zirconia, and the mechanism is analyzed.
Subfields: Condensed Matter Physics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/2345b39f55708ab361e5673608f63a2d12850b86
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In Materials Chemistry
Citations in the corpus
- Low temperature degradation -aging- of zirconia: A critical review of the relevant aspects in dentistry. (2010, background): “[40] Fabris S, Paxton AT, Finnis MW.”
- Stabilized zirconia as a structural ceramic: an overview. (2008, background): “Recent consistent, but apparently independent work, attributes tetragonal metastability solely to the presence of the oxygen vacancies that allow both anion and cation relaxations to occur dependent on their vacancy proximity [4,7,8].”
- State of the art of zirconia for dental applications. (2008, background): “While the stabilizing Y3+ cations and Zr4+ are randomly distributed over the cationic sites, electrical neutrality is achieved by the creation of oxygen vacancies [17,18].”