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

*This work is primarily supported by the National Science Foundation (NSF), through the Designing Materials to Revolutionize and Engineer our Future (DMREF) program (Award Numbers: 1729202, 1729288, 1729677). HPC resources were provided by the Texas Advanced Computing Center (TACC) through the Extreme Science and Engineering Discovery Environment (XSEDE) allocation.

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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