| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Innovations in Energy Materials: Unveiling Future Possibilities of Computational Modelling and Atomically Controlled Experiments
|
| Presentation Title |
Development of kinetic lattice Monte Carlo model to study ionic diffusion at misfit dislocations in oxide heterostructures
|
| Author(s) |
William Ebmeyer, Peter Hatton, Blas P. Uberuaga, Pratik P. Dholabhai |
| On-Site Speaker (Planned) |
Pratik P. Dholabhai |
| Abstract Scope |
Mismatched complex oxide thin films and heterostructures have gained significant traction for use as electrolytes in solid oxide fuel cells, wherein interfaces exhibit variation in ionic conductivity as compared to the bulk. Although misfit dislocations present at oxide interfaces impact ionic diffusion, fundamental mechanisms responsible for this effect are not well understood. To this end, we developed a kinetic lattice Monte Carlo (KLMC) model to trace oxygen vacancy diffusion at misfit dislocations and elucidate the atomistic mechanisms governing ionic diffusion. The KLMC model utilized oxygen vacancy migration energy barriers for thousands of disparate pathways computed using high-throughput molecular statics framework. Fundamental factors such as interface layer chemistry and misfit dislocation structure play a crucial role in oxygen diffusivity. We utilized molecular dynamics simulations to support qualitative trends for oxygen vacancy diffusion. KLMC modeling integrated with high-throughput molecular statics offers a powerful tool to study and design thin film oxide electrolytes. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Thin Films and Interfaces |