Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study
We report on the mechanism and the upper limits in the increase of oxygen ion conductivity at oxide hetero-interfaces, particularly the 8.3%Y2O3-ZrO2/SrTiO3 (YSZ/STO) as a model interface. We consider two factors contributing to the increase in ionic conductivity at or near the interface: 1) a favor...
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
Electrochemical Society
2011
|
| Online Access: | http://hdl.handle.net/1721.1/65655 https://orcid.org/0000-0002-2688-5666 |
| _version_ | 1826210468949131264 |
|---|---|
| author | Kushima, Akihiro Yildiz, Bilge |
| author2 | Massachusetts Institute of Technology. Department of Nuclear Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Kushima, Akihiro Yildiz, Bilge |
| author_sort | Kushima, Akihiro |
| collection | MIT |
| description | We report on the mechanism and the upper limits in the increase of oxygen ion conductivity at oxide hetero-interfaces, particularly the 8.3%Y2O3-ZrO2/SrTiO3 (YSZ/STO) as a model interface. We consider two factors contributing to the increase in ionic conductivity at or near the interface: 1) a favorable strain state to shift and/or change the symmetry of electron energy levels to provide improved charge transfer and mobility. 2) the alteration of the defect chemistry to enhance the density and distribution of oxygen vacancies. First principles and Kinetic Monte-Carlo simulations were performed to identify the atomic-scale nature of the hetero-interface and the oxygen vacancy migration barriers and diffusivity. Our results suggest that the modulation in both the lattice strain and the defect chemistry due to the YSZ/STO interface can enhance the ionic conductivity in YSZ up to six orders of magnitude by reducing the migration barrier and increasing the oxygen vacancy concentration, respectively. |
| first_indexed | 2024-09-23T14:50:22Z |
| format | Article |
| id | mit-1721.1/65655 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T14:50:22Z |
| publishDate | 2011 |
| publisher | Electrochemical Society |
| record_format | dspace |
| spelling | mit-1721.1/656552022-09-29T10:52:35Z Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study Kushima, Akihiro Yildiz, Bilge Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Yildiz, Bilge Yildiz, Bilge Kushima, Akihiro We report on the mechanism and the upper limits in the increase of oxygen ion conductivity at oxide hetero-interfaces, particularly the 8.3%Y2O3-ZrO2/SrTiO3 (YSZ/STO) as a model interface. We consider two factors contributing to the increase in ionic conductivity at or near the interface: 1) a favorable strain state to shift and/or change the symmetry of electron energy levels to provide improved charge transfer and mobility. 2) the alteration of the defect chemistry to enhance the density and distribution of oxygen vacancies. First principles and Kinetic Monte-Carlo simulations were performed to identify the atomic-scale nature of the hetero-interface and the oxygen vacancy migration barriers and diffusivity. Our results suggest that the modulation in both the lattice strain and the defect chemistry due to the YSZ/STO interface can enhance the ionic conductivity in YSZ up to six orders of magnitude by reducing the migration barrier and increasing the oxygen vacancy concentration, respectively. 2011-09-12T21:26:54Z 2011-09-12T21:26:54Z 2009-10 Article http://purl.org/eprint/type/ConferencePaper 1938-6737 1938-5862 http://hdl.handle.net/1721.1/65655 Kushima, Akihiro, and Bilge Yildiz. “Role of Lattice Strain and Defect Chemistry on the Oxygen Vacancy Migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study” ECS, 2009. 1599-1609. https://orcid.org/0000-0002-2688-5666 en_US http://dx.doi.org/10.1149/1.3205696 ECS Transactions Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf Electrochemical Society MIT web domain |
| spellingShingle | Kushima, Akihiro Yildiz, Bilge Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study |
| title | Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study |
| title_full | Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study |
| title_fullStr | Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study |
| title_full_unstemmed | Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study |
| title_short | Role of lattice strain and defect chemistry on the oxygen vacancy migration at the (8.3%Y2O3-ZRO2)/SrTiO3 hetero-interface: A first principles study |
| title_sort | role of lattice strain and defect chemistry on the oxygen vacancy migration at the 8 3 y2o3 zro2 srtio3 hetero interface a first principles study |
| url | http://hdl.handle.net/1721.1/65655 https://orcid.org/0000-0002-2688-5666 |
| work_keys_str_mv | AT kushimaakihiro roleoflatticestrainanddefectchemistryontheoxygenvacancymigrationatthe83y2o3zro2srtio3heterointerfaceafirstprinciplesstudy AT yildizbilge roleoflatticestrainanddefectchemistryontheoxygenvacancymigrationatthe83y2o3zro2srtio3heterointerfaceafirstprinciplesstudy |