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. (C) 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.
| Original language | English |
|---|---|
| Pages (from-to) | 5171-5178 |
| Number of pages | 8 |
| Journal | Acta Materialia |
| Volume | 50(20) |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - 03 Dec 2002 |
ASJC Scopus subject areas
- General Materials Science
- Electronic, Optical and Magnetic Materials
- Metals and Alloys