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

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 Co5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.
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  1. Iowa State Univ., Ames, IA (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0021-8979; JAPIAU
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 24; Journal ID: ISSN 0021-8979
American Institute of Physics (AIP)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; boron, crystal structure, magnetic moments, magnetic anisotropy, ab initio calculations