|About this Abstract
||MS&T23: Materials Science & Technology
||Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
||Predicting Interface Stability and Oxygen Vacancy Formation at Misfit Dislocations in CeO2/SrTiO3 Heterostructures
||Kurt J. Dawson, Pratik P. Dholabhai
|On-Site Speaker (Planned)
||Kurt J. Dawson
Owing to high ionic conductivity at low temperatures, mismatched oxide heterostructures show remarkable promise as electrolyte materials for solid oxide fuel cells, wherein misfit dislocations impact interfacial ionic transport. The effect of misfit dislocations on oxygen ion conductivity is not fully understood however, and studies demonstrate both enhancement and reduction of ionic conductivity from misfit dislocations. We discuss results obtained using first principles density functional theory study of oxygen vacancy defect formation and migration at misfit dislocations in CeO2/SrTiO3 heterostructures. Primary focus will be on predicting interface stability as well as atomic and electronic structure of oxygen defects and extended defects. We seek to qualitatively understand how misfit dislocations form at heterointerfaces and their impact on oxygen ion diffusion, with a goal of uncovering trends in material properties that may guide work into heterostructured oxides and aid development of electrolyte materials.
We acknowledge support from NSF CAREER Award DMR-2042311.