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, 4:00 PM – March 17, 2021, 4:36 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, 4:36 PM – March 17, 2021, 4:48 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, 4:48 PM – March 17, 2021, 5:00 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, 5:00 PM – March 17, 2021, 5:12 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, 5:12 PM – March 17, 2021, 5:24 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, 5:24 PM – March 17, 2021, 6:00 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, 6:00 PM – March 17, 2021, 6:12 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, 6:12 PM – March 17, 2021, 6:24 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, 6:24 PM – March 17, 2021, 6:36 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, 6:36 PM – March 17, 2021, 6:48 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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