Publication Date:
2014-03-15
Description:
Author(s): B. Meredig, A. Agrawal, S. Kirklin, J. E. Saal, J. W. Doak, A. Thompson, K. Zhang, A. Choudhary, and C. Wolverton 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) calcul... [Phys. Rev. B 89, 094104] Published Fri Mar 14, 2014
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics