Computational Design and Discovery of Novel Materials III

Presentations

• Creating Novel Magnetic Compounds with Complementary Experimental and Computational Methods

  Invited

  March 5, 2020, 8:00 AM – March 5, 2020, 8:36 AM

  Presenters

  • David Sellmyer

    • Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska
    • Physics and Astronomy, University of Nebraska, Lincoln
    • Department of Physics and Astronomy, NCMN, University of Nebraska - Lincoln 68588-0299, USA

  Authors

  • Balamurugan Balasubramanian

    • Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska

  • David Sellmyer

    • Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska
    • Physics and Astronomy, University of Nebraska, Lincoln
    • Department of Physics and Astronomy, NCMN, University of Nebraska - Lincoln 68588-0299, USA

  View abstract →

• A high throughput workflow for magnetic ferroelectrics from first-principles

  ORAL

  March 5, 2020, 8:36 AM – March 5, 2020, 8:48 AM

  Presenters

  • Stephanie Mack

    • University of California, Berkeley

  Authors

  • Stephanie Mack

    • University of California, Berkeley

  • Tess E Smidt

    • Lawrence Berkeley National Laboratory
    • Computational Research Division, Lawrence Berkeley National Laboratory

  • Sinéad Griffin

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory, USA

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, UC Berkeley
    • Kavli Energy Nanoscience Institute at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley
    • University of California, Berkeley
    • Lawrence Berkeley National Lab

  View abstract →

• Generating a database of predicted ground-state magnetic orderings of inorganic crystalline materials suitable for high-throughput screening applications

  ORAL

  March 5, 2020, 8:48 AM – March 5, 2020, 9:00 AM

  Presenters

  • Matthew Horton

    • Lawrence Berkeley National Laboratory

  Authors

  • Matthew Horton

    • Lawrence Berkeley National Laboratory

  • Kristin Persson

    • Energy Technologies Area, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • Materials Science and Engineering, University of California, Berkeley

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• Machine-learning Assisted Prediction of Magnetic Double Perovskites

  ORAL

  March 5, 2020, 9:00 AM – March 5, 2020, 9:12 AM

  Presenters

  • Tanusri Saha-Dasgupta

    • S N Bose Natl Ctr Basic Sci
    • S.N. Bose National Centre,Kolkata
    • Condensed Matter Physics and Materials Sciences, S. N. Bose National Centre for Basic Sciences

  Authors

  • Tanusri Saha-Dasgupta

    • S N Bose Natl Ctr Basic Sci
    • S.N. Bose National Centre,Kolkata
    • Condensed Matter Physics and Materials Sciences, S. N. Bose National Centre for Basic Sciences

  • Anita Halder

    • S N Bose Natl Ctr Basic Sci

  • Aishwaryo Ghosh

    • Presidency University

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• First-principles design of solid-state hydrogen electrolytes

  Invited

  March 5, 2020, 9:12 AM – March 5, 2020, 9:48 AM

  Presenters

  • Andrew Rowberg

    • Materials Department, University of California, Santa Barbara
    • University of California, Santa Barbara

  Authors

  • Andrew Rowberg

    • Materials Department, University of California, Santa Barbara
    • University of California, Santa Barbara

  View abstract →

• Atomistic Kinematics of Carbon Diffusion and Clustering in BCC Fe with Point Defects

  ORAL

  March 5, 2020, 9:48 AM – March 5, 2020, 10:00 AM

  Presenters

  • Tien Quang Nguyen

    • Institute for NanoScience Design, Osaka University
    • Institute of NanoScience Design, Osaka University, Japan

  Authors

  • Tien Quang Nguyen

    • Institute for NanoScience Design, Osaka University
    • Institute of NanoScience Design, Osaka University, Japan

  • Kazunori Sato

    • Graduate School of Engineering, Osaka University
    • Division of Materials and Manufacturing Science, Osaka University
    • Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University
    • Osaka University

  • Yoji Shibutani

    • Division of Mechanical Engineering, Graduate School of Engineering, Osaka University

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• First-principles Study of Large Seebeck Coefficients in Fe-doped Si-Ge Alloys

  ORAL

  March 5, 2020, 10:00 AM – March 5, 2020, 10:12 AM

  Presenters

  • Ryo Yamada

    • Division of Materials and Manufacturing Science, Osaka University

  Authors

  • Ryo Yamada

    • Division of Materials and Manufacturing Science, Osaka University

  • Akira Masago

    • Graduate School of Engineering Science, Osaka University
    • Center for spintronics research network (CSRN), Osaka University
    • Osaka University

  • Tetsuya Fukushima

    • The Institute of Solid State Physics, The University of Tokyo
    • Institute for Solid State Physics, University of Tokyo
    • The University of Tokyo

  • Hikari Shinya

    • Research Institute of Electrical Communication, Tohoku University
    • Tohoku University

  • Tien Quang Nguyen

    • Institute for NanoScience Design, Osaka University
    • Institute of NanoScience Design, Osaka University, Japan

  • Kazunori Sato

    • Graduate School of Engineering, Osaka University
    • Division of Materials and Manufacturing Science, Osaka University
    • Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University
    • Osaka University

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• Assessing Aqueous Stability of Nonequilibrium Nickel Chromium Oxides from First Principles

  ORAL

  March 5, 2020, 10:12 AM – March 5, 2020, 10:24 AM

  Presenters

  • Kathleen Mullin

    • Northwestern University

  Authors

  • Kathleen Mullin

    • Northwestern University

  • Michael Waters

    • Northwestern University

  • James Rondinelli

    • Northwestern University
    • Department of Materials Science and Engineering, Northwestern University
    • Materials Science and Engineering, Northwestern University
    • Deparment of Materials Science and Engineering, Northwestern University

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• Influence of cation site disorder in ZnGeN₂ on electronic properties

  ORAL

  March 5, 2020, 10:24 AM – March 5, 2020, 10:36 AM

  Presenters

  • Jacob Cordell

    • Colorado School of Mines
    • NREL/Colorado School of Mines

  Authors

  • Jacob Cordell

    • Colorado School of Mines
    • NREL/Colorado School of Mines

  • Jie Pan

    • National Renewable Energy Laboratory

  • Celeste Melamed

    • NREL/Colorado School of Mines
    • Colorado School of Mines
    • National Renewable Energy Laboratory

  • Garritt Tucker

    • Mechanical Engineering, Colorado School of Mines
    • Colorado School of Mines

  • Adele Tamboli

    • National Renewable Energy Laboratory
    • National Renewable Energy Lab

  • Stephan Lany

    • National Renewable Energy Laboratory

  View abstract →

• Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN₂:ZnO system

  ORAL

  March 5, 2020, 10:36 AM – March 5, 2020, 10:48 AM

  Presenters

  • Stephan Lany

    • National Renewable Energy Laboratory

  Authors

  • Stephan Lany

    • National Renewable Energy Laboratory

  • Jie Pan

    • National Renewable Energy Laboratory

  • Jacob Cordell

    • Colorado School of Mines
    • NREL/Colorado School of Mines

  • Garritt Tucker

    • Mechanical Engineering, Colorado School of Mines
    • Colorado School of Mines

  • Andriy Zakutayev

    • National Renewable Energy Laboratory

  • Adele Tamboli

    • National Renewable Energy Laboratory
    • National Renewable Energy Lab

  View abstract →

• The design of disordered three-dimensional auxetic networks

  ORAL

  March 5, 2020, 10:48 AM – March 5, 2020, 11:00 AM

  Presenters

  • Meng Shen

    • University of Chicago

  Authors

  • Meng Shen

    • University of Chicago

  • Marcos Reyes-Martinez

    • National Institute of Standards and Technology
    • MSED, NIST

  • Edwin P Chan

    • National Institute of Standards and Technology
    • MSED, NIST

  • Christopher Soles

    • National Institute of Standards and Technology
    • MSED, NIST

  • Nidhi Pashine

    • University of Chicago

  • Sidney Robert Nagel

    • University of Chicago
    • Physics, University of Chicago

  • Heinrich M. Jaeger

    • University of Chicago

  • Juan De Pablo

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering, University of Chicago. Argonne National Laboratory
    • Pritzker School of Molecular Engineerin, The University of Chicago
    • Molecular Engineering, University of Chicago

  View abstract →