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 · Tue Jun 23 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4922984· OSTI ID:1227377

Zhao, Xin ^[1]; Ke, Liqin ^[1];

^[1]; Wang, Cai -Zhuang ^[1]; Ho, Kai -Ming ^[1]

Iowa State Univ., Ames, IA (United States)

The structures and magnetic properties of Co-Zr-B alloys near the composition of Co₅Zr 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 “Co₁₁Zr₂” 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 Co₅Zr phase and larger than that of the low-temperature Co_5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1227377

Alternate ID(s):: OSTI ID: 1228645

Report Number(s):: IS-J-8674; JAPIAU

Journal Information:: Journal of Applied Physics, Vol. 117, Issue 24; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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

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