A Stabilization Mechanism of Zirconia Based on Oxygen Vacancies Only
| dc.creator | Fabris, Stefano | |
| dc.creator | Paxton, Anthony T. | |
| dc.creator | Finnis, Michael W. | |
| dc.date | 2002-06-06 | |
| dc.date.accessioned | 2026-07-07T02:45:45Z | |
| dc.date.available | 2026-07-07T02:45:45Z | |
| dc.description | The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO$_2$) 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 (Y$_2$O$_3$) 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. | |
| dc.description | 19 pages, 6 figures. To be published in J. Am. Ceram. Soc | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0206080 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0206080 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/19413 | |
| dc.subject | Materials Science | |
| dc.title | A Stabilization Mechanism of Zirconia Based on Oxygen Vacancies Only | |
| dc.type | text |