Authors
Bryce Meredig, Ankit Agrawal, Scott Kirklin, James E Saal, Jeff W Doak, Alan Thompson, Kunpeng Zhang, Alok Choudhary, Christopher Wolverton
Publication date
2014/3/1
Journal
Physical Review B
Volume
89
Issue
9
Pages
094104
Publisher
American Physical Society
Description
Typically, computational screens for new materials sharply constrain the compositional search space, structural search space, or both, for the sake of tractability. To lift these constraints, we construct a machine learning model from a database of thousands of density functional theory (DFT) calculations. The resulting model can predict the thermodynamic stability of arbitrary compositions without any other input and with six orders of magnitude less computer time than DFT. We use this model to scan roughly 1.6 million candidate compositions for novel ternary compounds (), and predict 4500 new stable materials. Our method can be readily applied to other descriptors of interest to accelerate domain-specific materials discovery.
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