Materials design and discovery with high-throughput density functional theory: The open quantum materials database (OQMD)

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

Research output: Contribution to journalArticlepeer-review

607 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1501-1509
Number of pages9
JournalJOM
Volume65
Issue number11
DOIs
StatePublished - Nov 1 2013

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

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