Computational Design, Understanding and Discovery of Novel Materials IV

Presentations

• Predicting solid-state synthesis recipes for computationally-designed materials

  ORAL · Invited

  March 8, 2023, 11:00 AM – March 8, 2023, 11:36 AM

  Presenters

  • Wenhao Sun

    University of Michigan

  Authors

  • Wenhao Sun

    University of Michigan

  View abstract →

• Design Rules and Predictive Descriptor for High-Entropy Materials Design and Discovery

  ORAL

  March 8, 2023, 11:36 AM – March 8, 2023, 11:48 AM

  Presenters

  • Liping Yu

    University of Maine

  Authors

  • Liping Yu

    University of Maine

  • Dibyendu Dey

    University of Maine

  • Liangbo Liang

    Oak Ridge National Lab

  View abstract →

• Probabilistic Analysis of Entropy Stabilized Oxides using DFT and Machine Learning

  ORAL

  March 8, 2023, 11:48 AM – March 8, 2023, 12:00 PM

  Presenters

  • Lily J Joyce

    James Madison University

  Authors

  • Lily J Joyce

    James Madison University

  • Kristen E Johnson

    James Madison University

  • Christina M Rost

    James Madison University

  • Kendra L Letchworth-Weaver

    James Madison University

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• A song of energy scales and technology: The elusive challenge of Heusler alloys

  ORAL

  March 8, 2023, 12:00 PM – March 8, 2023, 12:12 PM

  Presenters

  • Adam Hauser

    University of Alabama

  Authors

  • Adam Hauser

    University of Alabama

  • Ridwan Nahar

    The University of Alabama

  • Ka Ming Law

    University of Alabama

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• Electronic Properties and Phase Stability of Full and Inverse Heusler X₂FeAl (X=20 transition metal elements) by First-Principle Calculations

  ORAL

  March 8, 2023, 12:12 PM – March 8, 2023, 12:24 PM

  Presenters

  • Ka Ming Law

    University of Alabama

  Authors

  • Ka Ming Law

    University of Alabama

  • Ridwan Nahar

    The University of Alabama

  • Sujan Budhathoki

    University of Alabama

  • Michael Zengel

    University of Alabama, The University of Alabama

  • Thomas Roden

    University of Alabama, The University of Alabama

  • Justin Lewis

    University of Alabama, The University of Alabama

  • Adam Hauser

    University of Alabama

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• Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements

  ORAL

  March 8, 2023, 12:24 PM – March 8, 2023, 12:36 PM

  Presenters

  • Weiyi Xia

    Ames Laboratory, Iowa State University

  Authors

  • Weiyi Xia

    Ames Laboratory, Iowa State University

  • Huaijun Sun

    Zhejiang A & F University, Zhejiang A&F University, Zhejiang Agriculture and Forestry University

  • Chao Zhang

    Yantai University

  • Ling Tang

    Zhejiang University of Technology

  • Renhai Wang

    Guangdong University of Technology

  • Georgiy Akopov

    Rutgers University–Newark

  • Nethmi W Hewage

    Ames Laboratory

  • Kai-Ming Ho

    Iowa State University, Ames National Laboratory

  • Kirill Kovnir

    Ames Laboratory

  • Cai-Zhuang Wang

    Ames Laboratory, Iowa State University, Ames National Laboratory

  View abstract →

• High-throughput Design of Interfacial Perpendicular Magnetic Anisotropy at Materials Interfaces

  ORAL

  March 8, 2023, 12:36 PM – March 8, 2023, 12:48 PM

  Presenters

  • Kesong Yang

    University of California, San Diego

  Authors

  • Kesong Yang

    University of California, San Diego

  • Sicong Jiang

    University of California, San Diego

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• Integrated machine learning assisted high-throughput discovery of novel magnetic double perovskite oxides

  ORAL

  March 8, 2023, 12:48 PM – March 8, 2023, 1:00 PM

  Presenters

  • Shuping Guo

    Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, 01069 Dresden, Germany

  Authors

  • Shuping Guo

    Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, 01069 Dresden, Germany

  • Jeroen van den Brink

    IFW Dresden, Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, 01069 Dresden, Germany

  • Oleg Janson

    Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, 01069 Dresden, Germany

  View abstract →

• A data-driven interpretation of the stability of molecular crystals

  ORAL

  March 8, 2023, 1:00 PM – March 8, 2023, 1:12 PM

  Publication: Cersonsky, et al., https://arxiv.org/abs/2209.10709

  Presenters

  • Rose K Cersonsky

    University of Wisconsin - Madison

  Authors

  • Rose K Cersonsky

    University of Wisconsin - Madison

  • Michele Ceriotti

    Ecole Polytechnique Federale de Lausanne

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• Ab initio workflow for high-throughput multiferroic materials discovery

  ORAL

  March 8, 2023, 1:12 PM – March 8, 2023, 1:24 PM

  Presenters

  • Francesco Ricci

    Lawrence Berkeley National Laboratory

  Authors

  • Francesco Ricci

    Lawrence Berkeley National Laboratory

  • Ella Banyas

    University of California, Berkeley

  • Stephanie Mack

    Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley

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• First-principles prediction of the phase stability of high-entropy oxides

  ORAL

  March 8, 2023, 1:24 PM – March 8, 2023, 1:36 PM

  Presenters

  • Francisco Marques dos Vieira

    Pennsylvania State University

  Authors

  • Francisco Marques dos Vieira

    Pennsylvania State University

  • Ismaila Dabo

    Penn State, Pennsylvania State University

  • Saeed S I Almishal

    Pennsylvania State University

  • Jon-Paul Maria

    Pennsylvania State University, The Pennsylvania State University

  • Sai Venkata Gayathri Ayyagari

    Pennsylvania State University

  • Nasim Alem

    Pennsylvania State University

  • Simon Gelin

    Pennsylvania State University, Department of Materials Science and Engineering, The Pennsylvania State University, Penn State University

  • Tara Karimzadeh Sabet

    Pennsylvania State University

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• Piezoelectric ferromagnetism in two-dimensional materials via computational materials screening

  ORAL

  March 8, 2023, 1:36 PM – March 8, 2023, 1:48 PM

  Publication: https://arxiv.org/abs/2205.00300, https://zenodo.org/record/6685668

  Presenters

  • Kayahan Saritas

    Yale University

  Authors

  • Kayahan Saritas

    Yale University

  • Sohrab Ismail-Beigi

    Yale University

  View abstract →

• High-throughput computational screening of 2D materials for transverse thermoelectrics

  ORAL

  March 8, 2023, 1:48 PM – March 8, 2023, 2:00 PM

  Presenters

  • Fumiyuki Ishii

    Kanazawa Univ

  Authors

  • Rifky Syariati

    Kanazawa Univ

  • Hikaru Sawahata

    Kanazawa Univ

  • Susumu Minami

    Kanazawa Univ, Univ of Tokyo, the University of Tokyo

  • Naoya Yamaguchi

    Kanazawa Univ

  • Fumiyuki Ishii

    Kanazawa Univ

  View abstract →