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Discovering rare-earth-free magnetic materials through the development of a database

Masahiro Sakurai, Renhai Wang, Timothy Liao, Chao Zhang, Huaijun Sun, Yang Sun, Haidi Wang, Xin Zhao, Songyou Wang, Balamurugan Balasubramanian, Xiaoshan Xu, David J. Sellmyer, Vladimir Antropov, Jianhua Zhang, Cai-Zhuang Wang, Kai-Ming Ho, and James R. Chelikowsky
Phys. Rev. Materials 4, 114408 – Published 11 November 2020

Abstract

We develop an open-access database that provides a large array of datasets specialized for magnetic compounds as well as magnetic clusters. Our focus is on rare-earth-free magnets. Available datasets include (i) crystallography, (ii) thermodynamic properties, such as the formation energy, and (iii) magnetic properties that are essential for magnetic-material design. Our database features a large number of stable and metastable structures discovered through our adaptive genetic algorithm (AGA) searches. Many of these AGA structures have better magnetic properties when compared to those of the existing rare-earth-free magnets and the theoretical structures in other databases. Our database places particular emphasis on site-specific magnetic data, which are obtained by high-throughput first-principles calculations. Such site-resolved data are indispensable for machine-learning modeling. We illustrate how our data-intensive methods promote efficiency of the experimental discovery of new magnetic materials. Our database provides massive datasets that will facilitate an efficient computational screening, machine-learning-assisted design, and the experimental fabrication of new promising magnets.

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  • Received 7 August 2020
  • Accepted 12 October 2020

DOI:https://doi.org/10.1103/PhysRevMaterials.4.114408

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Masahiro Sakurai1,*, Renhai Wang2,3, Timothy Liao1,4, Chao Zhang2, Huaijun Sun2, Yang Sun2, Haidi Wang2,5, Xin Zhao2, Songyou Wang6,7, Balamurugan Balasubramanian8, Xiaoshan Xu8, David J. Sellmyer8, Vladimir Antropov7, Jianhua Zhang2, Cai-Zhuang Wang2,7,†, Kai-Ming Ho2,7, and James R. Chelikowsky1,4,9

  • 1Center for Computational Materials, Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA
  • 2Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
  • 3Department of Physics, University of Science and Technology of China, Hefei 230026, China
  • 4Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA
  • 5School of Electronic Science and Applied Physics, Hefei University of Technology, Hefei 230601, China
  • 6Department of Optical Science and Engineering, Fudan University, Shanghai, 200433, China
  • 7Ames Laboratory, U.S. Department of Energy, Ames, Iowa 50011, USA
  • 8Nebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USA
  • 9McKetta Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA

  • *Present address: The Institute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581, Japan; sakurai@issp.u-tokyo.ac.jp
  • wangcz@ameslab.gov

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Vol. 4, Iss. 11 — November 2020

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