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Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

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Abstract

High-throughput density functional theory (HT DFT) is fast becoming a powerful tool for accelerating materials design and discovery by the amassing tens and even hundreds of thousands of DFT calculations in large databases. Complex materials problems can be approached much more efficiently and broadly through the sheer quantity of structures and chemistries available in such databases. Our HT DFT database, the Open Quantum Materials Database (OQMD), contains over 200,000 DFT calculated crystal structures and will be freely available for public use at http://oqmd.org. In this review, we describe the OQMD and its use in five materials problems, spanning a wide range of applications and materials types: (I) Li-air battery combination catalyst/electrodes, (II) Li-ion battery anodes, (III) Li-ion battery cathode coatings reactive with HF, (IV) Mg-alloy long-period stacking ordered (LPSO) strengthening precipitates, and (V) training a machine learning model to predict new stable ternary compounds.

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Acknowledgements

We would like to acknowledge funding support from the following sources: the Center for Electrical Energy Storage: Tailored Interfaces, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (to S. K.); The Dow Chemical Company (to M. A.); the Ford-Boeing-Northwestern Alliance for the LPSO study and U.S. Department of Energy, Office of Basic Energy Sciences through grant DE-FG02-98ER45721 for work on the OQMD (to J. E. S.); and the Department of Defense through the National Defense Science & Engineering Graduate Fellowship Program with further support by DOE under Grant No. DE-FG02-07ER46433 (to B. M. and C. W.). Calculations were performed on the Northwestern University high-performance computing system Quest, as well as on resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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  1. Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60201, USA

    James E. Saal, Scott Kirklin, Muratahan Aykol, Bryce Meredig & C. Wolverton

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  1. James E. Saal
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Saal, J.E., Kirklin, S., Aykol, M. et al. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD). JOM 65, 1501–1509 (2013). https://doi.org/10.1007/s11837-013-0755-4

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