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Theory of the phases and atomistic structure of yttria-doped zirconia
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UNSPECIFIED. (2002) Theory of the phases and atomistic structure of yttria-doped zirconia. PHYSICAL REVIEW B, 66 (13). -. ISSN 1098-0121
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Official URL: http://dx.doi.org/10.1103/PhysRevB.66.132105
Abstract
Atomistic configurations of yttria-stabilized zirconia between 3 and 10 mol % Y2O3 were relaxed using the pseudopotential technique. The results showed a phase transition to the cubic (c) (ZrO2)(100-x)(Y2O3)(x) at xsimilar to10 mol %. The electron-energy-loss near-edge spectra, calculated using the linear muffin-tin orbital method and relaxed defect geometry, agree with experiment. In the displacive limit of the double-well potential model, the vibration modes, corresponding to a soft phonon of c-ZrO2, were calculated for each composition of yttria-stabilized zirconia. The effect of anharmonicity yields the fine structure in the spectral density which is associated with stabilization at x<10 mol %. In studying the phonon dynamics, we use the displacement probability density which quantifies accurately the transition temperature above which the c phase is stabilized.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics |
| Journal or Publication Title: | PHYSICAL REVIEW B |
| Publisher: | AMERICAN PHYSICAL SOC |
| ISSN: | 1098-0121 |
| Date: | 1 October 2002 |
| Volume: | 66 |
| Number: | 13 |
| Number of Pages: | 4 |
| Page Range: | - |
| Identification Number: | 10.1103/PhysRevB.66.132105 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/10404 |
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