About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2027: Advancement in Energy Materials - Theory, Simulation, Characterization and Application
|
| Presentation Title |
Influence of intrinsic oxygen vacancies on interface atomic structure and functionality in fluorite and bixbyite heterostructures |
| Author(s) |
Anish More, Blas P. Uberuaga, Pratik P. Dholabhai |
| On-Site Speaker (Planned) |
Pratik P. Dholabhai |
| Abstract Scope |
Tuning the functionality of complex oxide thin films and heterostructures requires a fundamental understanding of relationship between interface structure and functional properties. To this end, we utilized large-scale atomistic simulations to examine interfaces between fluorite/fluorite, fluorite/bixbyite, and bixbyite/bixbyite heterostructures. Bixbyite is an oxygen-deficient derivative of fluorite characterized by intrinsic structural vacancies. We offer atomic-scale insights into how interface chemistry, coupled with the presence of structural vacancies, governs dislocation structure across different oxide families and study their influence on extrinsic oxygen vacancies. At the interfaces, intrinsic oxygen vacancies introduce subtle changes in dislocation character compared to simpler oxide systems but overwhelm the defect energy landscape, resulting in a far more heterogeneous interfacial energetic landscape than in simpler oxide interfaces. Collectively, these findings highlight the importance of structural defects in defining the interfacial landscape, thereby emphasizing their role in tailoring the functionality in complex oxide heterostructures for applications in energy technologies. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Thin Films and Interfaces, Ceramics |