Multiscale Modeling of Defects in Ionic and Polarizable Solids

Friday, September 14, 2012 - 2:00pm - 2:15pm
Keller 3-180
Kaushik Dayal (Carnegie Mellon University)
Ionic conductors are central to modern batteries, fuel cells, and other energy-related technologies. In these materials, functionality is entirely driven by the behavior of defects, namely the motion of charged point defects. Next-generation devices will potentially exploit nanostructuring and other strategies to improve performance by orders of magnitude. Predicting the behavior and response of defects to the complex electric fields and complex geometries in these settings presents a multiscale challenge: it requires resolution of both defect cores as well as device-scale features, in material systems where ions and electrons have both short-range as well as long-range Coulombic interactions. I will present our development of a multiscale numerical method to compute defect structure and response to field in these settings.