Accelerating the discovery of novel magnetic materials using machine learning–guided adaptive feedback

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2022-11-14
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Xia, Weiyi
Sakurai, Masahiro
Balasubramanian, Balamurugan
Liao, Timothy
Wang, Renhai
Zhang, Chao
Sun, Huaijun
Ho, Kai-Ming
Chelikowsky, James R.
Sellmyer, David J.
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Iowa State University Digital Repository, Ames IA (United States)
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Ames National LaboratoryPhysics and Astronomy
Abstract
Magnetic materials are essential for energy generation and information devices, and they play an important role in advanced technologies and green energy economies. Currently, the most widely used magnets contain rare earth (RE) elements. An outstanding challenge of notable scientific interest is the discovery and synthesis of novel magnetic materials without RE elements that meet the performance and cost goals for advanced electromagnetic devices. Here, we report our discovery and synthesis of an RE-free magnetic compound, Fe3CoB2, through an efficient feedback framework by integrating machine learning (ML), an adaptive genetic algorithm, first-principles calculations, and experimental synthesis. Magnetic measurements show that Fe3CoB2 exhibits a high magnetic anisotropy (K1 = 1.2 MJ/m3) and saturation magnetic polarization (Js = 1.39 T), which is suitable for RE-free permanent-magnet applications. Our ML-guided approach presents a promising paradigm for efficient materials design and discovery and can also be applied to the search for other functional materials.
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This article is published as Xia, Weiyi, Masahiro Sakurai, Balamurugan Balasubramanian, Timothy Liao, Renhai Wang, Chao Zhang, Huaijun Sun et al. "Accelerating the discovery of novel magnetic materials using machine learning–guided adaptive feedback." Proceedings of the National Academy of Sciences 119, no. 47 (2022): e2204485119. DOI: 10.1073/pnas.2204485119. Copyright 2022 the Author(s). This article is distributed under Creative Commons Attribution-NonCommercial-NoDerivatives License 4.0. (CC BY-NC-ND). DOE Contract Number(s): AC02-07CH11358; 1729202; 1729677; 1729288; ECCS-2025298; 2017B030306003; 2019B1515120078; 11874318; 11774299.
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