Computer simulation of defects and oxygen transport in yttria-stabilized zirconia
We have used molecular dynamics simulations and energy minimization calculations to examine defect energetics and oxygen diffusion in yttria-stabilized zirconia (YSZ). Oxygen vacancies prefer to be second nearest neighbors to yttrium dopants. The oxygen diffusion coefficient shows a peak at 8 mol% y...
| Main Authors: | , , , |
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| Format: | Journal Article |
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Elsevier
2006
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| Online Access: | http://hdl.handle.net/20.500.11937/35063 |
| _version_ | 1848754393860538368 |
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| author | Devanathan, R. Weber, W. Singhal, S. Gale, Julian |
| author_facet | Devanathan, R. Weber, W. Singhal, S. Gale, Julian |
| author_sort | Devanathan, R. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We have used molecular dynamics simulations and energy minimization calculations to examine defect energetics and oxygen diffusion in yttria-stabilized zirconia (YSZ). Oxygen vacancies prefer to be second nearest neighbors to yttrium dopants. The oxygen diffusion coefficient shows a peak at 8 mol% yttria consistent with experimental findings. The activation energy for oxygen diffusion varies from 0.6 to 1.0 eV depending on the yttria content. The YZr' VO YZr' complex with a binding energy of -0.85 eV may play an important role in any conductivity degradation of YSZ. |
| first_indexed | 2025-11-14T08:39:42Z |
| format | Journal Article |
| id | curtin-20.500.11937-35063 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:39:42Z |
| publishDate | 2006 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-350632019-02-19T04:28:03Z Computer simulation of defects and oxygen transport in yttria-stabilized zirconia Devanathan, R. Weber, W. Singhal, S. Gale, Julian Oxygen transport Defect energetics Yttria-stabilized zirconia Keywords: Solid oxide fuel cell Molecular dynamics We have used molecular dynamics simulations and energy minimization calculations to examine defect energetics and oxygen diffusion in yttria-stabilized zirconia (YSZ). Oxygen vacancies prefer to be second nearest neighbors to yttrium dopants. The oxygen diffusion coefficient shows a peak at 8 mol% yttria consistent with experimental findings. The activation energy for oxygen diffusion varies from 0.6 to 1.0 eV depending on the yttria content. The YZr' VO YZr' complex with a binding energy of -0.85 eV may play an important role in any conductivity degradation of YSZ. 2006 Journal Article http://hdl.handle.net/20.500.11937/35063 10.1016/j.ssi.2006.06.030 Elsevier fulltext |
| spellingShingle | Oxygen transport Defect energetics Yttria-stabilized zirconia Keywords: Solid oxide fuel cell Molecular dynamics Devanathan, R. Weber, W. Singhal, S. Gale, Julian Computer simulation of defects and oxygen transport in yttria-stabilized zirconia |
| title | Computer simulation of defects and oxygen transport in yttria-stabilized zirconia |
| title_full | Computer simulation of defects and oxygen transport in yttria-stabilized zirconia |
| title_fullStr | Computer simulation of defects and oxygen transport in yttria-stabilized zirconia |
| title_full_unstemmed | Computer simulation of defects and oxygen transport in yttria-stabilized zirconia |
| title_short | Computer simulation of defects and oxygen transport in yttria-stabilized zirconia |
| title_sort | computer simulation of defects and oxygen transport in yttria-stabilized zirconia |
| topic | Oxygen transport Defect energetics Yttria-stabilized zirconia Keywords: Solid oxide fuel cell Molecular dynamics |
| url | http://hdl.handle.net/20.500.11937/35063 |