title: Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases.
abstract: Metallic glasses attract considerable interest due to their unique combination of superb properties and processability. Predicting their formation from known alloy parameters remains the major hindrance to the discovery of new systems. Here, we propose a descriptor based on the heuristics that structural and energetic 'confusion' obstructs crystalline growth, and demonstrate its validity by experiments on two well-known glass-forming alloy systems. We then develop a robust model for predicting glass formation ability based on the geometrical and energetic features of crystalline phases calculated ab initio in the AFLOW framework. Our findings indicate that the formation of metallic glass phases could be much more common than currently thought, with more than 17% of binary alloy systems potential glass formers. Our approach pinpoints favourable compositions and demonstrates that smart descriptors, based solely on alloy properties available in online repositories, offer the sought-after key for accelerated discovery of metallic glasses.
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.|Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA.
authors.forename: Eric
authors.identifier: 0000-0002-9653-0692
authors.initials: E
authors.lastname: Perim
authors.affiliation: School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA.
authors.forename: Dongwoo
authors.identifier: 0000-0001-5531-2819
authors.initials: D
authors.lastname: Lee
authors.affiliation: Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06511, USA.
authors.forename: Yanhui
authors.initials: Y
authors.lastname: Liu
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.|Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA.
authors.forename: Cormac
authors.initials: C
authors.lastname: Toher
authors.affiliation: Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06511, USA.
authors.forename: Pan
authors.initials: P
authors.lastname: Gong
authors.affiliation: Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06511, USA.
authors.forename: Yanglin
authors.initials: Y
authors.lastname: Li
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.|Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA.
authors.forename: W Neal
authors.initials: WN
authors.lastname: Simmons
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.|Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA.
authors.forename: Ohad
authors.initials: O
authors.lastname: Levy
authors.affiliation: School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA.
authors.forename: Joost J
authors.initials: JJ
authors.lastname: Vlassak
authors.affiliation: Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06511, USA.
authors.forename: Jan
authors.initials: J
authors.lastname: Schroers
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.|Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA.
authors.forename: Stefano
authors.initials: S
authors.lastname: Curtarolo