National Synchrotron Light Source and Materials Science Department Seminar

Accelerating discovery in science and technology is a goal we all share. This talk discusses the Materials Genome project at MIT, which has as its goal to compute properties of all inorganic materials with known crystal structures using Density Functional Theory (DFT). We have completed over 60,000 DFT calculations, encompassing most of the materials reported in the Inorganic Crystal Structure Database (ICSD) as well as many newly predicted compounds. We describe how such rapid computational screening has led to the discovery of several interesting new materials for use as Li ion battery cathodes. Statistics collected from screening were used to address the inverse problem of designing materials satisfying constraints on cathode voltage and stability. Finally, we present work in the field of crystal structure prediction through data mining of crystal structure databases. Our approach has predicted several novel ternary oxide materials, providing a path forward to the rapid discovery of promising new materials.