Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1063/1.4922984

Title: Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

Journal Article · Sun Jun 28 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4922984· OSTI ID:22489443

Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming ^[1]

Ames Laboratory, U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

The structures and magnetic properties of Co-Zr-B alloys near the composition of Co{sub 5}Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co{sub 11}Zr{sub 2}” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co{sub 5}Zr phase and larger than that of the low-temperature Co{sub 5.25}Zr phase. Our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

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OSTI ID:: 22489443

Journal Information:: Journal of Applied Physics, Vol. 117, Issue 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979

Country of Publication:: United States

Language:: English

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New structures of Fe ₃ S for rare-earth-free permanent magnets Yu, Shu; Zhao, Xin; Wu, Shunqing Journal of Physics D: Applied Physics, Vol. 51, Issue 7 https://doi.org/10.1088/1361-6463/aaa58b	journal	January 2018
Microstructure versus magnetic properties correlations in melt-spun Hf-Zr-Co-Fe-B alloys: role of thermal treatment Christopher, Nithya; Anand, Kritika; Srivastava, A. K. Materials Research Express, Vol. 5, Issue 6 https://doi.org/10.1088/2053-1591/aac863	journal	June 2018

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Title: Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

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