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Discovery of rare-earth-free magnetic materials through databases

ORAL

Abstract

We build an open-access database specialized for magnetic compounds as well as magnetic clusters [1]. Our focus is on rare-earth-free magnets. We illustrate data-intensive methods to facillitate the theoretical and experimental discoveries of new magnetic materials [1,2]. In particular, we use an adaptive genetic algorithm (AGA) to efficiently explore a broad range of compositional and structural space. We carry out high-throughput first-principles calculations for AGA-derived stable and metastable structures, yielding a large array of datasets about crystallography, thermodynamic stability, and magnetic properties. We demonstrate the utility of our datasets for computational screening, machine-learning modeling, and experimental fabrication.

References:
[1] Phys. Rev. Materials, in press.
[2] Mol. Syst. Des. Eng., 5, 1098-1117 (2020). DOI: 10.1039/D0ME00050G

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Presenters

  • Masahiro Sakurai

    The Institute for Solid State Physics, The University of Tokyo

Authors

  • Masahiro Sakurai

    The Institute for Solid State Physics, The University of Tokyo

  • Renhai Wang

    Iowa State University

  • Timothy Liao

    The University of Texas at Austin

  • Chao Zhang

    Iowa State University

  • Huaijun Sun

    Iowa State University

  • Yang Sun

    Iowa State University, Department of Applied Physics and Applied Mathematics, Columbia University, Columbia Univ

  • Haidi Wang

    Iowa State University

  • Xin Zhao

    Iowa State University

  • Songyou Wang

    Fudan University

  • Balamurugan Balasubramanian

    University of Nebraska-Lincoln

  • Xiaoshan Xu

    Physics & Astronomy, University of Nebraska-Lincoln, Nebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska - Lincoln, University of Nebraska-Lincoln, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska - Lincoln, Physics and Astronomy, University of Nebraska-Lincoln

  • David J Sellmyer

    Nebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska - Lincoln, University of Nebraska-Lincoln, Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska - Lincoln, University of Nebraska - Lincoln, Department of Physics and Astronomy, University of Nebraska-Lincoln

  • Vladimir P Antropov

    Ames Laboratory

  • Jianhua Zhang

    Iowa State University

  • Cai-Zhuang Wang

    Ames Laboratory, U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Iowa State University, Dept. of Physics and Astronomy, Iowa State University, Ames Laboratory and Iowa State University, Department of Physics, Iowa State University

  • Kai Ming Ho

    Iowa State University

  • James Chelikowsky

    The University of Texas at Austin, University of Texas at Austin, University of Texas, Austin