About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Defects and Interfaces: Modeling and Experiments
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Presentation Title |
High-throughput Prediction of Defect Formation and Migration at Misfit Dislocations in Mismatched Perovskite Oxide Heterostructures |
Author(s) |
Chloe Marzano, William Ebmeyer, Pratik P. Dholabhai |
On-Site Speaker (Planned) |
Pratik P. Dholabhai |
Abstract Scope |
Oxide heterostructures and thin films have remarkable promise for next-generation electrolytes in solid oxide fuel cells, wherein interfaces impact ionic transport. Essentially, the formation and migration of oxygen vacancies at misfit dislocations in mismatched oxide heterostructures is central to its performance as ionic conductor. Nevertheless, fundamental understanding of misfit dislocations and their influence on oxygen vacancy defect formation and migration at functional interfaces is lacking. For perovskite oxide heterostructures, we developed a high-throughput framework that employs atomistic simulations to predict the thermodynamic formation of thousands of dopant-defect clusters and migration of oxygen vacancies at misfit dislocations across disparate oxide interfaces. We uncover a fundamental influence of interface layer chemistry and atomic structure of misfit dislocations on defect formation and migration. We will shed light on atomistic mechanisms that impact ionic transport at misfit dislocations in oxide electrolytes.
We acknowledge support from NSF CAREER Award DMR-2042311. |
Proceedings Inclusion? |
Planned: |
Keywords |
Ceramics, Thin Films and Interfaces, Computational Materials Science & Engineering |