Density functional theory (DFT) calculations are now practical tools for materials property prediction. The Materials Project (formerly Materials Genome) is a collaboration between several institutions that aims to automate DFT calculations and provide interactive materials analysis tools to researchers free of charge. Over 15,000 DFT calculations are already available at www.materialsproject.org along with many materials design tools.This talk focuses on the application of the Materials Project database and high-throughput DFT towards the design of lithium ion battery cathodes.  In addition to the public Materials Project database, over 10,000 novel cathode materials were computationally screened for good voltage, stability, and safety. We describe several promising new materials first predicted computationally and their subsequent experimental synthesis and electrochemical performance. Finally, we show how statistics collected from large materials data sets can provide insight into how cathode chemistry affects voltage and safety.

Materials Project: A public materials database and its application to lithium ion battery cathode design

243rd National Meeting (2012)

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