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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 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.
Authors:
; ; ; ;  [1]
  1. Ames Laboratory, U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)
Publication Date:
OSTI Identifier:
22489443
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ALLOYS; ANISOTROPY; ATOMS; BORON; CHEMICAL COMPOSITION; COBALT; DOPED MATERIALS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETS; OPTIMIZATION; PERFORMANCE; RECOMMENDATIONS; TEMPERATURE RANGE 0065-0273 K; TEMPERATURE RANGE 0400-1000 K; TRIGONAL LATTICES