SI2-SSI† Collaborative Research: A Computational Materials Data and Design

This poster describes results associated with a project for the National Science Foundation, grant # 1148011.  It was prepared for a PIs meeting on 2017-02-21.  The primary results are DFT calculations enabled by the MAterials Simulaton Toolkit (MAST).  The results include new discoveries related to a wide range of molecular scale materials properties, including diffusion in metals and perovskite oxides, properties of perovskites for solar applications, new SOFC catalysts, defects in GaAsBi semiconductors, and new defects in SiC. The poster also describes several online tools for materials analysis.