Site Occupancy Preference and Magnetic Properties in Nd2(Fe,Co)14B

Liu, Xubo; Nlebedim, Ikenna C.

doi:10.3390/cryst14040370

Title: Site Occupancy Preference and Magnetic Properties in Nd₂(Fe,Co)₁₄B

Journal Article · 15 April 2024 · Crystals

DOI: https://doi.org/10.3390/cryst14040370 · OSTI ID:2337465

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Ames Laboratory (AMES), Ames, IA (United States). Critical Materials Innovation Hub

Partial replacement of Fe by Co is an effective method to increase Curie temperature (T_C), which improves the thermal stability of magnetic properties in Nd₂Fe₁₄B-based permanent magnets. The correlation between Fe substitution and magnetic properties has been studied in Nd₂(Fe,Co)₁₄B via a first-principles calculation. The calculated Fe substitution energies indicate that the Co atoms avoid the 8j₂ site, which agrees with the experiments. The Co atoms are ferromagnetically coupled with Fe sublattice and show magnetic moments of about 1.2 to 1.7 μ_B at different crystallographic sites, less than that of Fe (2.1–2.7 μ_B), resulting in the decrease in total magnetization at ground state (0 K) with increasing Co content. The effective exchange interaction parameter, derived from the energy difference between varied magnetic structures, increases from 7.8 meV to 17.0 meV with increasing Co content from x = 0 to x = 14 in Nd₂Fe_14–xCo_xB. This change in the effective exchange interaction parameter is responsible for the enhancement of T_C in Nd₂(Fe,Co)₁₄B. The total magnetization at 300 K, derived from mean-field theory, shows a peak maximum value at x = 1 in Nd₂Fe_14–xCo_xB. The phenomenon results from the interplay between the reduction of the magnetic moment in the Fe(Co) sublattice and the enhancement of T_C with increasing Co content.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Materials & Manufacturing Technologies Office (AMMTO)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 2337465

Report Number(s):: IS-J--11,306

Journal Information:: Crystals, Journal Name: Crystals Journal Issue: 4 Vol. 14; ISSN 2073-4352

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Nd2Fe14B
Nd-Fe-Co-B
substitution energy
magnetization
exchange interaction
permanent magnet
cobalt

Title: Site Occupancy Preference and Magnetic Properties in Nd2(Fe,Co)14B

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References (52)

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Title: Site Occupancy Preference and Magnetic Properties in Nd₂(Fe,Co)₁₄B