|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Frontiers in Advanced Functional Thin Films and Nanostructured Materials
||Point Defect Energetics at Oxide Heterointerfaces
||Tim McMaster, Gaurav Arora, Dilpuneet Aidhy
|On-Site Speaker (Planned)
Previous work has shown that oxygen vacancy migration barrier decreases under the influence of tensile strain in oxide ceramics. However, an expected concomitant increase in the oxygen conductivity has not been unequivocally observed experimentally. Recent work indicates that, while the kinetics at strained interfaces is favorable to increasing conductivity, the thermodynamics, i.e., dopant-oxygen vacancy binding energies, might actually be the limiting bottleneck. Stronger binding sequesters oxygen vacancies thereby reducing the maximum achievable conductivity. Therefore, understanding the influence of interfacial strain on the binding energetics could be the key towards opening fast diffusion pathways. While working on fluorite interfaces such as CeO2 | ZrO2, using atomistic calculations, we show that the binding energies are significantly higher at the interfaces that in the bulk. In addition, we elucidate the effect of interfacial strain on dopant segregation at interfaces. We also show that the dopant segregation can be controlled via the interfacial strain.
||Planned: Supplemental Proceedings volume