Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System

Suram, Santosh K.; Xue, Yexiang; Bai, Junwen; Le Bras, Ronan; Rappazzo, Brendan; Bernstein, Richard; Bjorck, Johan; Zhou, Lan; van Dover, R. Bruce; Gomes, Carla P.; Gregoire, John M.

doi:10.1021/acscombsci.6b00153

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. Lastly, the open-source family of AgileFD algorithms can be implemented into a broad range of high throughput workflows to acceleratemore » materials discovery.« less

Authors:

Suram, Santosh K. ^[1]; Xue, Yexiang ^[2]; Bai, Junwen ^[3]; Le Bras, Ronan ^[2]; Rappazzo, Brendan ^[2]; Bernstein, Richard ^[2]; Bjorck, Johan ^[2]; Zhou, Lan ^[1]; van Dover, R. Bruce ^[4]; Gomes, Carla P. ^[2];

^[1]

Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena California 91125, United States
Department of Computer Science, Cornell University, Ithaca, New York 14850, United States
Zhiyuan College, Shanghai Jiao Tong University, Shanghai, China
Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14850, United States

Publication Date:: Wed Dec 07 00:00:00 EST 2016

Research Org.:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1334676

Alternate Identifier(s):: OSTI ID: 1339953

Grant/Contract Number:: AC02-76SF00515; SC0004993

Resource Type:: Published Article

Journal Name:: ACS Combinatorial Science

Additional Journal Information:: Journal Name: ACS Combinatorial Science Journal Volume: 19 Journal Issue: 1; Journal ID: ISSN 2156-8952

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; band gap tuning; combinatorial science; high-throughput screening; machine learning; X-ray diffraction

Citation Formats


                    Suram, Santosh K., Xue, Yexiang, Bai, Junwen, Le Bras, Ronan, Rappazzo, Brendan, Bernstein, Richard, Bjorck, Johan, Zhou, Lan, van Dover, R. Bruce, Gomes, Carla P., and Gregoire, John M. Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System.  United States: N. p., 2016. 
Web.  doi:10.1021/acscombsci.6b00153.

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                    Suram, Santosh K., Xue, Yexiang, Bai, Junwen, Le Bras, Ronan, Rappazzo, Brendan, Bernstein, Richard, Bjorck, Johan, Zhou, Lan, van Dover, R. Bruce, Gomes, Carla P., & Gregoire, John M. Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System.  United States.  https://doi.org/10.1021/acscombsci.6b00153

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                    Suram, Santosh K., Xue, Yexiang, Bai, Junwen, Le Bras, Ronan, Rappazzo, Brendan, Bernstein, Richard, Bjorck, Johan, Zhou, Lan, van Dover, R. Bruce, Gomes, Carla P., and Gregoire, John M. Wed .  
"Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System".  United States.  https://doi.org/10.1021/acscombsci.6b00153.

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@article{osti_1334676,

  title        = {Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System},

  author       = {Suram, Santosh K. and Xue, Yexiang and Bai, Junwen and Le Bras, Ronan and Rappazzo, Brendan and Bernstein, Richard and Bjorck, Johan and Zhou, Lan and van Dover, R. Bruce and Gomes, Carla P. and Gregoire, John M.},

  abstractNote = {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. Lastly, the open-source family of AgileFD algorithms can be implemented into a broad range of high throughput workflows to accelerate materials discovery.},

  doi          = {10.1021/acscombsci.6b00153},

  journal      = {ACS Combinatorial Science},

  number       = 1,

  volume       = 19,

  place        = {United States},

  year         = {Wed Dec 07 00:00:00 EST 2016},

  month        = {Wed Dec 07 00:00:00 EST 2016}

}

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Title: Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System

Abstract

Citation Formats

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