Quantum mechanical design of rare-earth-free ferromagnetic material incorporating 2p element doping for permanent magnet applications
Source abstract
Abstract
This study investigates the magnetic properties of non-rare-earth ferromagnetic materials, L1 0-ordered FeNi, Fe 2Ni 2N, and Fe 2Ni 2B, using the Kohn-Sham (KS) equation, mean field theory (MFT), Brillouin function (BF), and Callen-Callen (CC) semiempirical relation. We obtained electronic structures, electron density maps, and magnetocrystalline anisotropy energy (MAE) from first-principles calculations. The Curie temperature ( T C) was determined using MFT, while the thermomagnetic properties of L1 0-ordered FeNi and tetragonally ordered Fe 2Ni 2N and Fe 2Ni 2B were obtained from the BF and CC relation. The crystal structure and electron density map for L1 0-ordered FeNi have identified the interstitial sites for the 2 p element doping. The addition of interstitial nitrogen (N) has decreased the c/ a ratio to 0.992 from 1.007 and saturation magnetization ( μ 0 M S) to 1.35 from 1.67T at 0 K. However, nitrogen doping has led to a significant increase in the magnetocrystalline anisotropy constant ( K u) to 1.94 from 0.47MJ/m 3, while lowering T C from 908 to 634 K. Boron (B) doping resulted in an even higher K u of 2.75MJ/m 3 at 0 K. The μ 0 M S for Fe 2Ni 2N is 1.20T (36 MGOe) at 300 K and 0.97T at 450 K. For Fe 2Ni 2B, the μ 0 M S is 0.97T (23 MGOe) at 300 K and 0.74T at 450 K. Fe 2Ni 2N demonstrates a higher saturation magnetization compared to commercial Sm-Co and Alnico, suggesting its potential as a non-rare-earth permanent magnet, filling the 10–30 MGOe gap in magnets. Our computational analysis indicates that B-doped FeNi has the potential to be a high-energy anisotropy permanent magnet with a significant hardness parameter κ of 1.67.
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Research context
OpenAlex topics: Magnetic Properties of Alloys · Magnetic properties of thin films · Magnetic and transport properties of perovskites and related materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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