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First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phase YCo1-x-yFexCuy5
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Patrick, Christopher E., Matsumoto, Munehisa and Staunton, Julie B. (2019) First-principles calculations of the magnetocrystalline anisotropy of the prototype 2:17 cell boundary phase YCo1-x-yFexCuy5. Journal of Magnetism and Magnetic Materials, 477 . pp. 147-155. doi:10.1016/j.jmmm.2019.01.061 ISSN 0304-8853.
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Official URL: http://dx.doi.org/10.1016/j.jmmm.2019.01.061
Abstract
We present a computational study of the compound for 0 . This compound was chosen as a prototype for investigating the cell boundary phase believed to play a key role in establishing the high coercivity of commercial Sm-Co 2:17 magnets. Using density-functional theory, we have calculated the magnetization and magnetocrystalline anisotropy at zero temperature for a range of compositions, modeling the doped compounds within the coherent potential approximation. We have also performed finite temperature calculations for , and within the disordered local moment picture. Our calculations find that substituting Co with small amounts of either Fe or Cu boosts the magnetocrystalline anisotropy K, but the change in K depends strongly on the location of the dopants. Furthermore, the calculations do not show a particularly large difference between the magnetic properties of Cu-rich and equal Fe-Cu , despite these two compositions showing different coercivity behavior when found in the cell boundary phase of 2:17 magnets. Our study lays the groundwork for studying the rare earth contribution to the anisotropy of, and also shows how a small amount of transition metal substitution can boost the anisotropy field of .
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
Library of Congress Subject Headings (LCSH): | Samarium -- Magnetic properties, Cobalt -- Magnetic properties, Anisotropy | |||||||||
Journal or Publication Title: | Journal of Magnetism and Magnetic Materials | |||||||||
Publisher: | Elsevier Science BV | |||||||||
ISSN: | 0304-8853 | |||||||||
Official Date: | 1 May 2019 | |||||||||
Dates: |
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Volume: | 477 | |||||||||
Page Range: | pp. 147-155 | |||||||||
DOI: | 10.1016/j.jmmm.2019.01.061 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Date of first compliant deposit: | 21 January 2019 | |||||||||
Date of first compliant Open Access: | 17 January 2020 | |||||||||
RIOXX Funder/Project Grant: |
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