Formation energy profiles of oxygen vacancies at grain boundaries in perovskite‐type electroceramics
Abstract: Oxygen vacancy formation energies play a major role in the electric field-assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribution of cationic and anionic point defects between grain boundaries (GBs) and the bulk interior regions of the grains due to different defect formation energies in the structurally different regions, accompanied by the formation of space charge zones. Using atomistic calculations based on classical interatomic potentials, optimized structures of the symmetric tilt GBs Σ5(210)[001] and Σ5(310)[001], and of the asymmetric tilt GB (430)[001]||(100)[001] in the electroceramic perovskite materials SrTiO3, BaTiO3, and BaZrO3, are derived and discussed. Profiles of oxygen vacancy formation energies across those GBs are presented and their dependence on composition and GB type is discussed
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Notes
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Advanced engineering materials. - 25, 18 (2023) , 2201847, ISSN: 1527-2648
- Event
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Veröffentlichung
- (where)
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Freiburg
- (who)
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Universität
- (when)
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2023
- Creator
- DOI
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10.1002/adem.202201847
- URN
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urn:nbn:de:bsz:25-freidok-2404008
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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14.08.2025, 10:46 AM CEST
Data provider
This object is provided by:
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Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Mutter, Daniel
- Tao, Cong
- Urban, Daniel F.
- Elsässer, Christian
- Universität
Time of origin
- 2023
Other Objects (12)
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Formation Energy Profiles of Oxygen Vacancies at Grain Boundaries in Perovskite‐Type Electroceramics
Atomistic modeling of grain boundaries in SrTiO3 and their effects on oxygen vacancies
Prediction of perovskite oxygen vacancies for oxygen electrocatalysis at different temperatures
Pressure Destabilizes Oxygen Vacancies in Bridgmanite
Nanoclay-modulated oxygen vacancies of metal oxide
High proton conductivity within the ‘Norby gap’ by stabilizing a perovskite with disordered intrinsic oxygen vacancies
Concave Grain Boundaries Stabilized by Boron Segregation for Efficient and Durable Oxygen Reduction
Heat Transport at Silicon Grain Boundaries
Effect of subcrystalline domains, grain boundaries and heterointerfaces on the carrier transport in perovskite solar cells
Elucidating the Role of Alkali Metal Carbonates in Impact on Oxygen Vacancies for Efficient and Stable Perovskite Solar Cells
Surface Oxygen Vacancies: Dynamics of Photo‐Induced Surface Oxygen Vacancies in Metal‐Oxide Semiconductors Studied Under Ambient Conditions (Adv. Sci. 22/2019)
Eliminating Halogen Vacancies Enables Efficient MACL‐Assisted Formamidine Perovskite Solar Cells
Formation Energy Profiles of Oxygen Vacancies at Grain Boundaries in Perovskite‐Type Electroceramics
Atomistic modeling of grain boundaries in SrTiO3 and their effects on oxygen vacancies
Prediction of perovskite oxygen vacancies for oxygen electrocatalysis at different temperatures
Pressure Destabilizes Oxygen Vacancies in Bridgmanite
Nanoclay-modulated oxygen vacancies of metal oxide
High proton conductivity within the ‘Norby gap’ by stabilizing a perovskite with disordered intrinsic oxygen vacancies
Concave Grain Boundaries Stabilized by Boron Segregation for Efficient and Durable Oxygen Reduction
Heat Transport at Silicon Grain Boundaries
Effect of subcrystalline domains, grain boundaries and heterointerfaces on the carrier transport in perovskite solar cells
Elucidating the Role of Alkali Metal Carbonates in Impact on Oxygen Vacancies for Efficient and Stable Perovskite Solar Cells
Surface Oxygen Vacancies: Dynamics of Photo‐Induced Surface Oxygen Vacancies in Metal‐Oxide Semiconductors Studied Under Ambient Conditions (Adv. Sci. 22/2019)