Theory-Driven Protocols for Replacing Elemental Composition of Strategic Materials

Research Abstracts and Goals Successful and efficient materials design requires large amounts of data. Indeed, this point has recently been raised by the White House's Materials Genome Initiative[1], where large sets of shared and comprehensive data are stated as a necessary ingredient in developing a materials innovation infrastructure. Fifty years ago, the development of density functional theory (DFT) significantly advanced the ability to predict the electronic-scale properties of a crystalline solid from first-principles, having bypassed the problem of solving the manybody Schrodinger equation. Since then, computer resources have advanced to the point where it now feasible to predict the properties of many thousands of structures in an efficient, high-throughput manner. We propose to extend the promise of high-throughput DFT to its logical extreme, calculating in a consistent and accurate manner the properties of all known crystalline solids. We have entered into a collaboration with the International Crystal Structure Database (ICSD) [2] to calculate with DFT all 140,000+ structures in their database. There are three main goals of this proposed work: 1) High-Throughput DFT Database of all calculable structures in ICSD 2) Data Mining Infrastructure and Techniques for Materials Discovery 3) High-Throughput Multicomponent Phase Diagram Tools