| Abstract Scope |
Interfaces in oxides, including grain boundaries (GBs) and heterointerfaces, offer unique opportunities to tailor functionality. However, their inherent complexity also brings challenges for both understanding and predicting properties. I will describe how we use atomistic modeling to provide new insight into the structure and properties of interfaces in ionic oxides, with a focus on GBs and semicoherent interfaces. We examine factors such as chemical order, non-equilibrium defect segregation, and transport mechanisms, correlating these to the structure of the interface. For GBs, we find that the chemical order at the boundary is very sensitive to the oxide chemistry and the boundary structure while, for heterointerfaces, we find that the misfit dislocation structure at the interface depends on the terminating chemistry. Both in turn impact defect thermokinetics. Our results highlight not only how the interface structure dictates the properties of the interface but also the challenges in studying these systems. |