Computational Materials Design and Discovery -- Synthesizability and Stability

ORAL · Y19

Presentations

  • Networks of materials: a complexity approach to material synthesizability

    ORAL

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    Presenters

    • Muratahan Aykol

      Toyota Research Institute

    Authors

    • Muratahan Aykol

      Toyota Research Institute

    • Vinay I Hegde

      Northwestern Univeristy, Northwestern University, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    • Santosh Suram

      Toyota Research Institute

    • Linda Hung

      Toyota Research Institute

    • Patrick Herring

      Toyota Research Institute

    • Christopher Wolverton

      Northwestern University, Northwestern Univeristy, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    • Jens Hummelshøj

      Toyota Research Institute

    View abstract →

  • Disorder drives synthesizability of multi-component systems

    ORAL

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    Presenters

    • Cormac Toher

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    Authors

    • Cormac Toher

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    • Corey Oses

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    • Stefano Curtarolo

      Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Mechanical Engineering and Materials Science, Duke University, Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC, Center for Materials Genomics, Duke University, Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

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  • Retrosynthetic Planning with Generative Models

    ORAL

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    Presenters

    • Shintaro Fukushima

      TOYOTA InfoTechnology Center, Co.Ltd.

    Authors

    • Shintaro Fukushima

      TOYOTA InfoTechnology Center, Co.Ltd.

    • Yuichi Motoyama

      Univ of Tokyo-Kashiwanoha, ISSP, University of Tokyo

    • Kazuyoshi Yoshimi

      Univ of Tokyo-Kashiwanoha, ISSP, University of Tokyo

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  • Fantastic Metastable States and Where to Find Them: A Computational Search for Superlattices with Enhanced Functional Properties

    ORAL

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    Presenters

    • John Bonini

      Rutgers University, New Brunswick

    Authors

    • John Bonini

      Rutgers University, New Brunswick

    • Karin Rabe

      Rutgers University, New Brunswick, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ-08854, USA, Physics and Astronomy, Rutgers University, Piscataway, NJ, United States

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  • Evaluating Species Stability with First Principles Calculations

    ORAL

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    Presenters

    • Lauren Walters

      Northwestern University

    Authors

    • Lauren Walters

      Northwestern University

    • Liang-Feng Huang

      Northwestern University

    • James M Rondinelli

      Northwestern University, Northwestern university, Department of Materials Science and Engineering, Northwestern Univ, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

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  • Formation enthalpies for automated computational materials design

    ORAL

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    Presenters

    • Rico Friedrich

      Department of Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University

    Authors

    • Rico Friedrich

      Department of Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University

    • Demet Usanmaz

      Department of Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University

    • Corey Oses

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    • Andrew R Supka

      Department of Physics and Science of Advanced Materials Program, Central Michigan University, Dept. of Physics and Science of Advanced Materials Program, Central Michigan University, Department Physics and Science of Advanced Materials Program, Central Michigan University, Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA

    • Marco Fornari

      Department of Physics and Science of Advanced Materials Program, Central Michigan University, Dept. of Physics and Science of Advanced Materials Program, Central Michigan University, Department Physics and Science of Advanced Materials Program, Central Michigan University, Central Michigan University

    • Marco Buongiorno Nardelli

      Department of Physics and Department of Chemistry, University of North Texas, Department of Physics, University of North Texas, Denton, TX, Department of Physics, University of North Texas, Physics, University of North Texas, Denton, TX, USA, University of North Texas, Univ. North Texas

    • Cormac Toher

      Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

    • Stefano Curtarolo

      Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Mechanical Engineering and Materials Science, Duke University, Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC, Center for Materials Genomics, Duke University, Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

    View abstract →

  • The Phase Stability Network of All Inorganic Materials

    ORAL

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    Presenters

    • Vinay Ishwar Hegde

      Northwestern University

    Authors

    • Vinay Ishwar Hegde

      Northwestern University

    • Muratahan Aykol

      Toyota Research Institute

    • Christopher Wolverton

      Northwestern University, Northwestern Univeristy, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    View abstract →

  • Instabilities during solid-solid structural phase transformations provide guidance for the high-throughput materials discovery

    ORAL

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    Presenters

    • Nikolai A Zarkevich

      Ames Laboratory

    Authors

    • Nikolai A Zarkevich

      Ames Laboratory

    • Hao Chen

      Iowa State University

    • Valery Levitas

      Iowa State University, Aerospace Engineering, Iowa State University

    • Vitalij K Pecharsky

      Ames Laboratory, Iowa State University, Ames Laboratory, Materials sciences and engineering, Ames Laboratory, US DOE, Ames IA, Dept. of Material Science and Engineering, Ames Laboratory, Iowa State University, Ames, IA 50011

    • Duane D Johnson

      Ames Laboratory

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  • Exploring the landscape of nonlinear mechanical metamaterials

    ORAL

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    Presenters

    • Eder Medina

      SEAS, Harvard University

    Authors

    • Eder Medina

      SEAS, Harvard University

    • Patrick Farrell

      Mathematical Institute, Oxford University

    • Christopher Rycroft

      SEAS, Harvard University, Harvard University, Paulson School of Engineering and Applied Sciences, Harvard University

    • Katia Bertoldi

      Harvard University, SEAS, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA, School of Engineering and Applied Sciences, Harvard University, John A. Paulson School of Engineering and Applied Sciences, Harvard University

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  • Computational investigation of sulfosalts

    ORAL

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    Presenters

    • Ivor Loncaric

      Division of Theoretical Physics, Rudjer Boskovic Institute, Zagreb, Croatia

    Authors

    • Ivor Loncaric

      Division of Theoretical Physics, Rudjer Boskovic Institute, Zagreb, Croatia

    • Predrag Lazic

      Division of Theoretical Physics, Rudjer Boskovic Institute, Zagreb, Croatia

    • Denis K Sunko

      Department of Physics, Faculty of Science, University of Zagreb, Zagreb, Croatia

    View abstract →