Computational Materials Design and Discovery -- Synthesizability and Stability

Presentations

• Networks of materials: a complexity approach to material synthesizability

  ORAL

  March 8, 2019, 11:15 AM – March 8, 2019, 11:27 AM

  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 →

• Roadmap for the Synthesis of Exotic 2D Metastable Carbon using Topologically Assembled Precursors

  ORAL

  March 8, 2019, 11:27 AM – March 8, 2019, 11:39 AM

  Presenters

  • Purusottam Jena

    • Virginia Commonwealth University
    • Physics, Virginia Commonwealth University

  Authors

  • Purusottam Jena

    • Virginia Commonwealth University
    • Physics, Virginia Commonwealth University

  • Hong Fang

    • Virginia Commonwealth University
    • Physics, Virginia Commonwealth University

  View abstract →

• Disorder drives synthesizability of multi-component systems

  ORAL

  March 8, 2019, 11:39 AM – March 8, 2019, 11:51 AM

  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

  View abstract →

• Retrosynthetic Planning with Generative Models

  ORAL

  March 8, 2019, 11:51 AM – March 8, 2019, 12:03 PM

  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

  View abstract →

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

  ORAL

  March 8, 2019, 12:03 PM – March 8, 2019, 12:15 PM

  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

  View abstract →

• Evaluating Species Stability with First Principles Calculations

  ORAL

  March 8, 2019, 12:15 PM – March 8, 2019, 12:27 PM

  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

  View abstract →

• Formation enthalpies for automated computational materials design

  ORAL

  March 8, 2019, 12:27 PM – March 8, 2019, 12:39 PM

  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

  March 8, 2019, 12:39 PM – March 8, 2019, 12:51 PM

  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

  March 8, 2019, 12:51 PM – March 8, 2019, 1:03 PM

  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

  View abstract →

• Exploring the landscape of nonlinear mechanical metamaterials

  ORAL

  March 8, 2019, 1:03 PM – March 8, 2019, 1:15 PM

  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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• Expanding the elemental space of atomic laminates by a theoretical/experimental approach

  ORAL

  March 8, 2019, 1:15 PM – March 8, 2019, 1:27 PM

  Presenters

  • Martin Dahlqvist

    • IFM, Linkoping University

  Authors

  • Martin Dahlqvist

    • IFM, Linkoping University

  • Johanna Rosen

    • IFM, Linkoping University

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• Symmetry induced stability in alkali doped calcium-silicate-hydrate

  ORAL

  March 8, 2019, 1:27 PM – March 8, 2019, 1:39 PM

  Presenters

  • Ongun Ozcelik

    • Princeton University

  Authors

  • Ongun Ozcelik

    • Princeton University

  • Nishant Garg

    • Princeton University

  • Claire White

    • Princeton University

  View abstract →

• Computational investigation of sulfosalts

  ORAL

  March 8, 2019, 1:39 PM – March 8, 2019, 1:51 PM

  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 →