Computational Design and Discovery of Novel Materials: New Structures, Alloys and Synthesis Routes

Presentations

• Toward Rational Discovery and Design of Metastable Materials

  Invited

  March 17, 2021, 3:00 PM – March 17, 2021, 3:36 PM

  Presenters

  • Vladan Stevanovic

    • Colorado School of Mines
    • National Renewable Energy Labratory

  Authors

  • Vladan Stevanovic

    • Colorado School of Mines
    • National Renewable Energy Labratory

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• Predicting the phase stability of high entropy oxides

  ORAL

  March 17, 2021, 3:36 PM – March 17, 2021, 3:48 PM

  Presenters

  • Krishna Pitike

    • Oak Ridge National Lab

  Authors

  • Krishna Pitike

    • Oak Ridge National Lab

  • Markus Eisenbach

    • National Center for Computational Sciences, Oak Ridge National Laboratory
    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Oak Ridge Nat. Lab

  • Craig A. Bridges

    • Oak Ridge National Lab

  • Valentino Cooper

    • Oak Ridge National Lab

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• Novel high-pressure phases in the Nb-S system

  ORAL

  March 17, 2021, 3:48 PM – March 17, 2021, 4:00 PM

  Presenters

  • Roman Lucrezi

    • Graz Univ of Technology

  Authors

  • Roman Lucrezi

    • Graz Univ of Technology

  • Christoph Heil

    • Graz Univ of Technology
    • Institute of Theoretical and Computational Physics, Graz University of Technology
    • Physics, Graz University of Technology

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• Effect of alloying and pressure in the structural transition of AsxP1-x system: A first principle study

  ORAL

  March 17, 2021, 4:00 PM – March 17, 2021, 4:12 PM

  Presenters

  • Md Rajib khan Musa

    • University of Louisville
    • Department of physics and astronomy, University of Louisville

  Authors

  • Md Rajib khan Musa

    • University of Louisville
    • Department of physics and astronomy, University of Louisville

  • Kazi Jannatul Tasnim

    • University of Louisville
    • Department of physics and astronomy, University of Louisville

  • Manthila C Rajapakse

    • Department of physics and astronomy, University of Louisville

  • Jacek Bogdan Jasinski

    • Conn Center for Renewable Energy Research, University of Louisville

  • Gamini Udaya Sumanasekera

    • Department of physics and astronomy, University of Louisville

  • Ming Yu

    • University of Louisville
    • Department of physics and astronomy, University of Louisville

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• High Throughput Discovery of Inorganic Compounds

  ORAL

  March 17, 2021, 4:12 PM – March 17, 2021, 4:24 PM

  Presenters

  • Sean Griesemer

    • Materials Science and Engineering, Northwestern University

  Authors

  • Sean Griesemer

    • Materials Science and Engineering, Northwestern University

  • Cheol Park

    • Materials Science and Engineering, Northwestern University
    • Northwestern University

  • Christopher Wolverton

    • Northwestern University
    • Materials Science and Engineering, Northwestern University

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• Predicting the Synthesis and Synthesizability of Novel Computationally-Designed Materials

  Invited

  March 17, 2021, 4:24 PM – March 17, 2021, 5:00 PM

  Presenters

  • Wenhao Sun

    • Lawrence Berkeley National Laboratory

  Authors

  • Wenhao Sun

    • Lawrence Berkeley National Laboratory

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• Modeling Atomic Layer Deposition of Alumina as an Ultra-thin Tunnel Barrier using Reactive Molecular Dynamics

  ORAL

  March 17, 2021, 5:00 PM – March 17, 2021, 5:12 PM

  Presenters

  • Devon Romine

    • Missouri State Univ

  Authors

  • Devon Romine

    • Missouri State Univ

  • Ridwan Sakidja

    • Missouri State Univ
    • Physics, Astronomy, and Material Science, Missouri State University
    • Department of Physics, Astronomy, and Materials Science, Missouri State University

  • Judy Zhihong Wu

    • Physics and Astronomy, The University of Kansas
    • University of Kansas

  • Yuxuan Lu

    • Missouri State Univ

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• Stability of atomic structures in the Al-Co-Cu quasicrystal phase

  ORAL

  March 17, 2021, 5:12 PM – March 17, 2021, 5:24 PM

  Presenters

  • Yang Huang

    • Carnegie Mellon Univ

  Authors

  • Yang Huang

    • Carnegie Mellon Univ

  • Michael Widom

    • Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA
    • Carnegie Mellon Univ
    • Department of Physics, Carnegie Mellon University

  • Marek Mihalkovic

    • Slovak Academy of Sciences

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• Natural harmony by an irrational metric in hierarchic icosahedra

  ORAL

  March 17, 2021, 5:24 PM – March 17, 2021, 5:36 PM

  Presenters

  • Antony Bourdillon

    • University of Oxford

  Authors

  • Antony Bourdillon

    • University of Oxford

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• Anisotropic dielectric function response of Ag-Au alloys evaluated via DFT

  ORAL

  March 17, 2021, 5:36 PM – March 17, 2021, 5:48 PM

  Presenters

  • Hiago Maurilio Lopes Carvalho

    • Universidade Federal de Alfenas

  Authors

  • Hiago Maurilio Lopes Carvalho

    • Universidade Federal de Alfenas

  • Mariama Rebello

    • University of Richmond

  • Anibal Thiago Bezerra

    • Physics, Universidade Federal de Alfenas
    • Universidade Federal de Alfenas

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