Defect interactions and ionic transport in scandia stabilized zirconia
Classical molecular dynamics simulation has been used to study ionic transport inscandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia, as a function of temperature and composition. The oxygen diffusion coefficient shows a peak at a composition of 6 mol% Sc2O3. At 1125 K and h...
| Main Authors: | , , |
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| Format: | Journal Article |
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Royal Society of Chemistry
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/32271 |
| _version_ | 1848753614929002496 |
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| author | Devanathan, R Thevuthasan, S Gale, Julian |
| author_facet | Devanathan, R Thevuthasan, S Gale, Julian |
| author_sort | Devanathan, R |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Classical molecular dynamics simulation has been used to study ionic transport inscandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia, as a function of temperature and composition. The oxygen diffusion coefficient shows a peak at a composition of 6 mol% Sc2O3. At 1125 K and higher temperatures, oxygen vacancies prefer to be second nearest neighbours to yttrium ions and first neighbours to scandium ions, because the defect interactions in scandia-stabilized zirconia are governed mainly by electrostatic effects. Oxygen migration between cation tetrahedra is impeded less effectively by Sc-Sc edges than by Y-Y edges. The formation of neutral dopant-anion vacancy clusters is favoured, in agreement with recent nuclearmagnetic resonance observations. |
| first_indexed | 2025-11-14T08:27:19Z |
| format | Journal Article |
| id | curtin-20.500.11937-32271 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:27:19Z |
| publishDate | 2009 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-322712017-09-13T15:52:26Z Defect interactions and ionic transport in scandia stabilized zirconia Devanathan, R Thevuthasan, S Gale, Julian Classical molecular dynamics simulation has been used to study ionic transport inscandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia, as a function of temperature and composition. The oxygen diffusion coefficient shows a peak at a composition of 6 mol% Sc2O3. At 1125 K and higher temperatures, oxygen vacancies prefer to be second nearest neighbours to yttrium ions and first neighbours to scandium ions, because the defect interactions in scandia-stabilized zirconia are governed mainly by electrostatic effects. Oxygen migration between cation tetrahedra is impeded less effectively by Sc-Sc edges than by Y-Y edges. The formation of neutral dopant-anion vacancy clusters is favoured, in agreement with recent nuclearmagnetic resonance observations. 2009 Journal Article http://hdl.handle.net/20.500.11937/32271 10.1039/b902764e Royal Society of Chemistry restricted |
| spellingShingle | Devanathan, R Thevuthasan, S Gale, Julian Defect interactions and ionic transport in scandia stabilized zirconia |
| title | Defect interactions and ionic transport in scandia stabilized zirconia |
| title_full | Defect interactions and ionic transport in scandia stabilized zirconia |
| title_fullStr | Defect interactions and ionic transport in scandia stabilized zirconia |
| title_full_unstemmed | Defect interactions and ionic transport in scandia stabilized zirconia |
| title_short | Defect interactions and ionic transport in scandia stabilized zirconia |
| title_sort | defect interactions and ionic transport in scandia stabilized zirconia |
| url | http://hdl.handle.net/20.500.11937/32271 |