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First-Principles Prediction of Enhanced Magnetic Anisotropy of alph a"-Phase Fe16N2 With B and C Impurities

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Alternative Title
First-Principles Prediction of Enhanced Magnetic Anisotropy of α″-Phase Fe₁?N₂ With B and C Impurities
Abstract
Intrinsic magnetic properties and uniaxial magnetic anisotropy (Ku) of -phase ordered Fe16N2?xBx and Fe16N2?xCx alloys have been investigated through first-principles calculations. Being in agreement with experimental results, the lattice parameters, magnetic moments, and Ku of -Fe16N2 have been determined. Small addition of B or C dopant atoms enhances tetragonal distortion and Ku up to 0.75 MJ·m?3 for both Fe16N1.75B0.25 and Fe16N1.75C0.25 compounds, which is more than 20% larger compared with that (0.6 MJ·m?3) of -Fe16N2. Furthermore, the presence of B and C reduces magnetic moments of its neighboring Fe atoms at the 4e and 8h sites, resulting in reduced magnetization, due to less electron transfer from Fe to B and C than N. The underlying mechanism for the enhancement in Ku is discussed in connection with the Jahn?Teller lattice distortion, atom-decomposed magnetocrystalline anisotropy, and orbital magnetism.
Author(s)
T. Ochirkhuyag홍순철Dorj Odkhuu
Issued Date
2021
Type
Article
Keyword
Fe16N2first-principles calculationsrare-earth (RE) free permanent magnetsuniaxial magnetic anisotropy
DOI
10.1109/TMAG.2020.3006264
URI
https://oak.ulsan.ac.kr/handle/2021.oak/9495
https://ulsan-primo.hosted.exlibrisgroup.com/primo-explore/fulldisplay?docid=TN_cdi_crossref_primary_10_1109_TMAG_2020_3006264&context=PC&vid=ULSAN&lang=ko_KR&search_scope=default_scope&adaptor=primo_central_multiple_fe&tab=default_tab&query=any,contains,First-Principles%20Prediction%20of%20Enhanced%20Magnetic%20Anisotropy%20of%20alph%20a%22-Phase%20Fe16N2%20With%20B%20and%20C%20Impurities&offset=0&pcAvailability=true
Publisher
IEEE TRANSACTIONS ON MAGNETICS
Location
미국
Language
영어
ISSN
0018-9464
Citation Volume
57
Citation Number
2
Citation Start Page
7000103
Citation End Page
7000103
Appears in Collections:
Natural Science > Physics
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