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Computational Design and Discovery of Novel Materials III

FOCUS · R43 · ID: 354446

Presentations

  • Creating Novel Magnetic Compounds with Complementary Experimental and Computational Methods

    Invited

    –

    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

    –

    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

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

    ORAL

    –

    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

    View abstract →

  • Machine-learning Assisted Prediction of Magnetic Double Perovskites

    ORAL

    –

    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

    View abstract →

  • First-principles design of solid-state hydrogen electrolytes

    Invited

    –

    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

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

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

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

    ORAL

    –

    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

    View abstract →

  • Influence of cation site disorder in ZnGeN<sub>2</sub> on electronic properties

    ORAL

    –

    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 ZnSnN<sub>2</sub>:ZnO system

    ORAL

    –

    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

    –

    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 →