TITAN Time: Director’s Discretion Award

I and Hunter Sims, as main PI and co-PI respectively, were awarded 3 million hours on TITAN: Oak Ridge Leadership Computing Facility‘s flagship CPU/GPU hybrid supercomputer.

Our project Reduced symmetry in oxide heterostructures: defects and interfaces aims to design custom materials for energy applications. We will do this through close collaboration between the experiments and computational theory. The involved groups are the Scanning Transmission Electron Microscopy group at ORNL, the Materials Theory Group at ORNL, and Sokrates Pantelides’s group at Vanderbilt University.

In particular, we focus on oxides: a category of materials with diverse and tunable  properties. These properties make oxides attractive materials for our purposes, but realistic applications require modelling in realistic environments.

Realistic environments are crucial for calculating vacancy energy formation, ionic transport, and other properties of fundamental and technological interest. Because of this we require large computational resources to lead the understanding and accurate predictions of such materials. This computational research is complemented by experimental imaging and electron energy-loss spectroscopy produced by ORNL’s STEM group, and represents fundamental advances in the simulation of these observable properties.