Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide
Oxygen ionic conductivity through zirconia (ZrO2) is essential to the performance of solid oxide fuel cells, thermal barrier coatings, and zirconium alloys for nuclear fuel cladding. Since sulfur (S) atoms can replace oxygen atoms at ZrO2 surface or even induce formation of homogeneous zirconium oxy...
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| Format: | Journal Article |
| Sprache: | English |
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2013
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| Online Zugang: | https://hdl.handle.net/10356/96675 http://hdl.handle.net/10220/10324 |
| _version_ | 1826114896866050048 |
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| author | Kulish, Vadym V. Malyi, Oleksandr I. Wu, Ping Bai, Kewu Chen, Zhong |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Kulish, Vadym V. Malyi, Oleksandr I. Wu, Ping Bai, Kewu Chen, Zhong |
| author_sort | Kulish, Vadym V. |
| collection | NTU |
| description | Oxygen ionic conductivity through zirconia (ZrO2) is essential to the performance of solid oxide fuel cells, thermal barrier coatings, and zirconium alloys for nuclear fuel cladding. Since sulfur (S) atoms can replace oxygen atoms at ZrO2 surface or even induce formation of homogeneous zirconium oxysulfide (ZrOS) structure at high S partial pressure, we study defect migration and formation in both cubic zirconia (c-ZrO2) and ZrOS under different electron and element chemical potentials using density functional theory. Our calculations show that S addition to zirconia, either by doping or through gas diffusion, increases both the formation energy and migration barrier of doubly positively charged oxygen vacancies. Since the charged oxygen vacancies play a vital role in the ionic and thermal conductivities, our results suggest that high S partial pressures are expected to change the mechanisms of ionic and thermal conductivities of ZrO2-based materials. |
| first_indexed | 2024-10-01T03:46:41Z |
| format | Journal Article |
| id | ntu-10356/96675 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T03:46:41Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/966752020-06-01T10:13:36Z Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide Kulish, Vadym V. Malyi, Oleksandr I. Wu, Ping Bai, Kewu Chen, Zhong School of Materials Science & Engineering Oxygen ionic conductivity through zirconia (ZrO2) is essential to the performance of solid oxide fuel cells, thermal barrier coatings, and zirconium alloys for nuclear fuel cladding. Since sulfur (S) atoms can replace oxygen atoms at ZrO2 surface or even induce formation of homogeneous zirconium oxysulfide (ZrOS) structure at high S partial pressure, we study defect migration and formation in both cubic zirconia (c-ZrO2) and ZrOS under different electron and element chemical potentials using density functional theory. Our calculations show that S addition to zirconia, either by doping or through gas diffusion, increases both the formation energy and migration barrier of doubly positively charged oxygen vacancies. Since the charged oxygen vacancies play a vital role in the ionic and thermal conductivities, our results suggest that high S partial pressures are expected to change the mechanisms of ionic and thermal conductivities of ZrO2-based materials. 2013-06-13T04:21:09Z 2019-12-06T19:33:49Z 2013-06-13T04:21:09Z 2019-12-06T19:33:49Z 2012 2012 Journal Article Malyi, O. I., Wu, P., Kulish, V. V., Bai, K., & Chen, Z. (2012). Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide. Solid State Ionics, 212, 117-122. 0167-2738 https://hdl.handle.net/10356/96675 http://hdl.handle.net/10220/10324 10.1016/j.ssi.2012.01.031 en Solid state ionics © 2012 Elsevier B.V. |
| spellingShingle | Kulish, Vadym V. Malyi, Oleksandr I. Wu, Ping Bai, Kewu Chen, Zhong Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide |
| title | Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide |
| title_full | Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide |
| title_fullStr | Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide |
| title_full_unstemmed | Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide |
| title_short | Formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide |
| title_sort | formation and migration of oxygen and zirconium vacancies in cubic zirconia and zirconium oxysulfide |
| url | https://hdl.handle.net/10356/96675 http://hdl.handle.net/10220/10324 |
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