Journal
JOM
Volume 65, Issue 11, Pages 1501-1509Publisher
SPRINGER
DOI: 10.1007/s11837-013-0755-4
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Funding
- Center for Electrical Energy Storage: Tailored Interfaces, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences
- Dow Chemical Company
- Ford-Boeing-Northwestern Alliance
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-98ER45721]
- Department of Defense through the National Defense Science & Engineering Graduate Fellowship Program
- DOE [DE-FG02-07ER46433]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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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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