naa a22 4500 510772455 CHVBK 20180411083218.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s11837-013-0755-4 doi (NATIONALLICENCE)springer-10.1007/s11837-013-0755-4 Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) [Elektronische Daten] [James Saal, Scott Kirklin, Muratahan Aykol, Bryce Meredig, C. Wolverton] 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. The Minerals, Metals & Materials Society, 2013 Saal James Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut Kirklin Scott Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut Aykol Muratahan Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut Meredig Bryce Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut Wolverton C. Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1501-1509 1047-4838 65:11<1501 2013 65 11837 https://doi.org/10.1007/s11837-013-0755-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11837-013-0755-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Saal James Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut NATIONALLICENCE 700 1- Kirklin Scott Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut NATIONALLICENCE 700 1- Aykol Muratahan Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut NATIONALLICENCE 700 1- Meredig Bryce Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut NATIONALLICENCE 700 1- Wolverton C. Department of Materials Science and Engineering, Northwestern University, 60201, Evanston, IL, USA aut NATIONALLICENCE 773 0- JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1501-1509 1047-4838 65:11<1501 2013 65 11837 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer