title: Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V-Mn-Nb Oxide System.
abstract: Rapid construction of phase diagrams is a central tenet of combinatorial materials science with accelerated materials discovery efforts often hampered by challenges in interpreting combinatorial X-ray diffraction data sets, which we address by developing AgileFD, an artificial intelligence algorithm that enables rapid phase mapping from a combinatorial library of X-ray diffraction patterns. AgileFD models alloying-based peak shifting through a novel expansion of convolutional nonnegative matrix factorization, which not only improves the identification of constituent phases but also maps their concentration and lattice parameter as a function of composition. By incorporating Gibbs' phase rule into the algorithm, physically meaningful phase maps are obtained with unsupervised operation, and more refined solutions are attained by injecting expert knowledge of the system. The algorithm is demonstrated through investigation of the V-Mn-Nb oxide system where decomposition of eight oxide phases, including two with substantial alloying, provides the first phase map for this pseudoternary system. This phase map enables interpretation of high-throughput band gap data, leading to the discovery of new solar light absorbers and the alloying-based tuning of the direct-allowed band gap energy of MnV2O6. The open-source family of AgileFD algorithms can be implemented into a broad range of high throughput workflows to accelerate materials discovery.
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology , Pasadena California 91125, United States.
authors.forename: Santosh K
authors.initials: SK
authors.lastname: Suram
authors.affiliation: Department of Computer Science, Cornell University , Ithaca, New York 14850, United States.
authors.forename: Yexiang
authors.initials: Y
authors.lastname: Xue
authors.affiliation: Zhiyuan College, Shanghai Jiao Tong University , Shanghai, China.
authors.forename: Junwen
authors.initials: J
authors.lastname: Bai
authors.affiliation: Department of Computer Science, Cornell University , Ithaca, New York 14850, United States.
authors.forename: Ronan
authors.initials: R
authors.lastname: Le Bras
authors.affiliation: Department of Computer Science, Cornell University , Ithaca, New York 14850, United States.
authors.forename: Brendan
authors.initials: B
authors.lastname: Rappazzo
authors.affiliation: Department of Computer Science, Cornell University , Ithaca, New York 14850, United States.
authors.forename: Richard
authors.initials: R
authors.lastname: Bernstein
authors.affiliation: Department of Computer Science, Cornell University , Ithaca, New York 14850, United States.
authors.forename: Johan
authors.initials: J
authors.lastname: Bjorck
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology , Pasadena California 91125, United States.
authors.forename: Lan
authors.initials: L
authors.lastname: Zhou
authors.affiliation: Department of Materials Science and Engineering, Cornell University , Ithaca, New York 14850, United States.
authors.forename: R Bruce
authors.initials: RB
authors.lastname: van Dover
authors.affiliation: Department of Computer Science, Cornell University , Ithaca, New York 14850, United States.
authors.forename: Carla P
authors.initials: CP
authors.lastname: Gomes
authors.affiliation: Joint Center for Artificial Photosynthesis, California Institute of Technology , Pasadena California 91125, United States.
authors.forename: John M
authors.identifier: 0000-0002-2863-5265
authors.initials: JM
authors.lastname: Gregoire
mesh_terms: D000465:Algorithms; D000497:Alloys / Q000737:chemistry*; D000069550:Machine Learning; D017895:Manganese Compounds / Q000737:chemistry*; D009556:Niobium / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*; D044367:Phase Transition; D017968:Vanadium Compounds / Q000737:chemistry*; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: D000497:Alloys; D017895:Manganese Compounds; D010087:Oxides; D017968:Vanadium Compounds; D009556:Niobium; C027424:manganese oxide
keywords: X-ray diffraction; band gap tuning; combinatorial science; high-throughput screening; machine learning