Computational Design and Discovery of Novel Materials I

Presentations

• Computationally driven discovery of new borides in the ternary Li-Ni-B system

  Invited

  March 4, 2020, 11:15 AM – March 4, 2020, 11:51 AM

  Presenters

  • Julia Zaikina

    • Department of Chemistry, Iowa State University

  Authors

  • Julia Zaikina

    • Department of Chemistry, Iowa State University

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• Corrosion-resistant magnesium alloy design based on the first-principles calculation

  ORAL

  March 4, 2020, 11:51 AM – March 4, 2020, 12:03 PM

  Presenters

  • Yaowei Wang

    • Shanghai Jiao Tong Univ

  Authors

  • Yaowei Wang

    • Shanghai Jiao Tong Univ

  • Tian Xie

    • Shanghai Jiao Tong Univ

  • Zhe Luo

    • Shanghai Jiao Tong Univ

  • Hong Zhu

    • Shanghai Jiao Tong Univ

  • Xiaoqin Zeng

    • Shanghai Jiao Tong Univ

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• Automation of the first-principles calculation to search functional materials in high entropy alloys

  ORAL

  March 4, 2020, 12:03 PM – March 4, 2020, 12:15 PM

  Presenters

  • Hiori Kino

    • Natl Inst for Materials Sci

  Authors

  • Hiori Kino

    • Natl Inst for Materials Sci

  • Tetsuya Fukushima

    • ISSP, University of Tokyo
    • The Univesity of Tokyo

  • Toyohiro Chiyo

    • Natl Inst for Materials Sci

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• Route to Room-temperature Superconductivity in Ternary Hydrides at Extreme Pressures

  ORAL

  March 4, 2020, 12:15 PM – March 4, 2020, 12:27 PM

  Presenters

  • Ying Sun

    • State Key Laboratory for Superhard Materials, College of Physics, Jilin University

  Authors

  • Ying Sun

    • State Key Laboratory for Superhard Materials, College of Physics, Jilin University

  • Jian Lv

    • State Key Laboratory for Superhard Materials, College of Physics, Jilin University

  • Yu Xie

    • State Key Laboratory for Superhard Materials, College of Physics, Jilin University

  • Hanyu Liu

    • College of Physics, Jilin University, Changchun 130012, China
    • State Key Laboratory for Superhard Materials, College of Physics, Jilin University

  • Yanming Ma

    • State Key Laboratory for Superhard Materials, College of Physics, Jilin University
    • Jilin Univ

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• Material design of indium iodine compounds

  ORAL

  March 4, 2020, 12:27 PM – March 4, 2020, 12:39 PM

  Presenters

  • Chang-Jong Kang

    • Rutgers University, New Brunswick

  Authors

  • Chang-Jong Kang

    • Rutgers University, New Brunswick

  • Gabriel Kotliar

    • Rutgers University, New Brunswick
    • Rutgers University
    • Condensed Matter Physics, Brookhaven National Laboratory
    • Department of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers University

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• A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride.

  ORAL

  March 4, 2020, 12:39 PM – March 4, 2020, 12:51 PM

  Presenters

  • Lauren Walters

    • Northwestern University

  Authors

  • Lauren Walters

    • Northwestern University

  • Nathan J Szymanski

    • Department of Materials Science and Engineering, UC Berkeley
    • Northwestern University
    • Department of Physics and Astronomy, The University of Toledo

  • Danilo Puggioni

    • Department of Materials Science and Engineering, Northwestern University
    • Materials Science and Engineering, Northwestern University
    • 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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• From materials discovery to solar cells: LaYS₃ as a product of the computation/experiment loop

  ORAL

  March 4, 2020, 12:51 PM – March 4, 2020, 1:03 PM

  Presenters

  • Andrea Crovetto

    • DTU Physics, Technical University of Denmark
    • Helmholtz-Zentrum Berlin

  Authors

  • Andrea Crovetto

    • DTU Physics, Technical University of Denmark
    • Helmholtz-Zentrum Berlin

  • Rasmus Nielsen

    • DTU Physics, Technical University of Denmark

  • Mohnish Pandey

    • DTU Physics, Technical University of Denmark

  • Karsten Wedel Jacobsen

    • DTU Physics, Technical University of Denmark

  • Ole Hansen

    • DTU Physics, Technical University of Denmark
    • DTU Nanolab, Technical University of Denmark

  • Brian Seger

    • DTU Physics, Technical University of Denmark

  • Ib Chorkendorff

    • DTU Physics, Technical University of Denmark

  • Peter Vesborg

    • DTU Physics, Technical University of Denmark

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• <i>Ab initio</i> prediction of Metal Organic Frameworks

  ORAL

  March 4, 2020, 1:03 PM – March 4, 2020, 1:15 PM

  Presenters

  • James Darby

    • Department of Physics, University of Cambridge

  Authors

  • James Darby

    • Department of Physics, University of Cambridge

  • Mihails Arhangelskis

    • Faculty of Chemistry, University of Warsaw

  • Athanassios Katsenis

    • Department of Chemistry, McGill University

  • Joseph Marrett

    • Department of Chemistry, McGill University

  • Tomislav Friščić

    • Department of Chemistry, McGill University

  • Andrew J Morris

    • Metallurgy and Materials, University of Birmingham
    • Univ of Birmingham

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• Predicting the phase stability of high entropy oxides

  ORAL

  March 4, 2020, 1:15 PM – March 4, 2020, 1:27 PM

  Presenters

  • Krishna Chaitanya Pitike

    • Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN

  Authors

  • Krishna Chaitanya Pitike

    • Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN

  • Craig A. Bridges

    • Chemical Sciences Division, Oak Ridge National Lab, Oak Ridge, TN
    • Oak Ridge National Lab

  • Jiang Bo

    • Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN

  • Katharine L. Page

    • The University of Tennessee
    • Neutron Scattering Division & Materials Science and Engineering Department, Oak Ridge National Laboratory, Oak Ridge, TN & University of Tennessee, Knoxville, TN

  • Valentino Cooper

    • Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN

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• Theoretical and computational methods for accelerated materials discovery

  ORAL

  March 4, 2020, 1:27 PM – March 4, 2020, 1:39 PM

  Presenters

  • Nikolai A Zarkevich

    • Ames Laboratory, Iowa State University

  Authors

  • Nikolai A Zarkevich

    • Ames Laboratory, Iowa State University

  • Duane D Johnson

    • Ames Lab
    • Ames Laboratory, Iowa State University

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• Stabilities and electronic structures of XYZ₂ thermoelectric materials

  ORAL

  March 4, 2020, 1:39 PM – March 4, 2020, 1:51 PM

  Presenters

  • Cai Xiaomeng

    • Shanghai Jiao Tong Univ

  Authors

  • Liu Ke

    • Shanghai Jiao Tong Univ

  • Cai Xiaomeng

    • Shanghai Jiao Tong Univ

  • Hong Zhu

    • Shanghai Jiao Tong Univ

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• The analytic metric for geometric series diffraction from icosahedral quasicrystals

  ORAL

  March 4, 2020, 1:51 PM – March 4, 2020, 2:03 PM

  Presenters

  • Antony Bourdillon

    • emeritus, UHRL

  Authors

  • Antony Bourdillon

    • emeritus, UHRL

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• Elucidating the role of anharmonic effects in understanding oxidation of methane

  ORAL

  March 4, 2020, 2:03 PM – March 4, 2020, 2:15 PM

  Presenters

  • Preeti Bhumla

    • Dept of Physics, Indian Istitute of Technology Delhi, New Delhi

  Authors

  • Preeti Bhumla

    • Dept of Physics, Indian Istitute of Technology Delhi, New Delhi

  • Saswata Bhattacharya

    • Physics, Indian Institute of Technology Delhi
    • Department of Physics, Indian Institute of Technology Delhi
    • Indian Inst of Tech-New Delhi
    • Dept of Physics, Indian Istitute of Technology Delhi, New Delhi
    • Physics, Indian Institute of Technology, IIT Delhi

  View abstract →