4.4 Article Proceedings Paper

First-principles prediction of rare-earth free permanent magnet: FeNi with enhanced magnetic anisotropy and stability through interstitial boron

Journal

AIP ADVANCES
Volume 11, Issue 1, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/9.0000127

Keywords

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Funding

  1. National Research Foundation of Korea (NRF) - Ministry of Science and ICT [2016M3D1A1027831]
  2. Research Assistance Program (2019) in Incheon National University
  3. National Research Foundation of Korea [2016M3D1A1027831] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)

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Ab initio electronic structure calculations show that interstitial 2p elements significantly affect the structural stability and intrinsic magnetic properties of L1(0)-phase FeNi. Among them, only B improves the stability of FeNi and increases its uniaxial magnetic anisotropy. The mechanism involves changes in Fe and Ni 3d levels due to charge rearrangement and 2p-3d hybridization.
Ab initio electronic structure calculations reveal that interstitial 2p elements (B, C, and N) have dramatic effects on the structural stability and intrinsic magnetic properties of L1(0)-phase FeNi. Among the 3 possible interstitial impurities, only the B improves the L1(0)-phase stability of FeNi and enhances its uniaxial magnetic anisotropy (0.7 MJ m(-3)) up to 2.6 MJ m(-3). The underlying mechanism is elucidated in terms of single-particle energy spectra analyses along with atom- and orbital-resolved magnetocrystalline anisotropy energy, where both the Fe and Ni 3d level changes induced by charge rearrangement and 2p-3d hybridization are responsible. These findings point toward feasibility of enhancing the structural stability and energy product of 3d-only magnetic metals through the interstitial doping with 2p nonmetal elements.

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