First-principles prediction of rare-earth free permanent magnet: FeNi with enhanced magnetic anisotropy and stability through interstitial boron
Source abstract
Abstract
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 L10-phase FeNi. Among the 3 possible interstitial impurities, only the B improves the L10-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.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Magnetic Properties of Alloys · Magnetic properties of thin films · Hydrogen Storage and Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics, Incheon National University 1 , Incheon 22012, South Korea
Department of Physics, University of Ulsan 2 , Ulsan 44610, South Korea
Funding
National Research Foundation of Korea · Incheon National University
References (34)
Show source-provided references
1. 1964
2. 1994
3. 1995
4. 1999
5. 2010
6. Hard magnetic materials: A perspective10.1109/tmag.2011.2166975 ↗
7. Permanent magnets: Plugging the gap10.1016/j.scriptamat.2012.04.036 ↗
8. Magnetic anisotropy—How much is enough for a permanent magnet?10.1016/j.scriptamat.2015.09.021 ↗
9. Magnetocrystalline anisotropy of R2Fe14B tetragonal compounds10.1063/1.95015 ↗
10. Enhancing energy product and thermal stability of SmFe12 by interstitial doping10.1103/physrevapplied.13.054076 ↗
11. Magnetic properties of an iron–nickel single crystal ordered by neutron bombardment10.1063/1.1713516 ↗
12. Magnetization curves of Fe–Ni (50–50) single crystals ordered by neutron irradiation with an applied magnetic field10.1063/1.1656361 ↗
13. Magnetic anisotropy and chemical order of artificially synthesized L10-ordered FeNi films on Au–Cu–Ni buffer layers10.7567/jjap.51.010204 ↗
14. Micromagnetic simulations for coercivity improvement through nano-structuring of rare-earth free L10-FeNi magnets10.1109/tmag.2017.2701418 ↗
15. Synthesis of single-phase L10-FeNi magnet powder by nitrogen insertion and topotactic extraction10.1038/s41598-017-13562-2 ↗
16. Magnetization damping of an L10-FeNi thin film with perpendicular magnetic anisotropy10.1063/1.4845035 ↗
17. Inspired by nature: Investigating tetrataenite for permanent magnet applications10.1088/0953-8984/26/6/064213 ↗
18. Magnetic characterization of the new magnetic mineral tetrataenite and its contrast with isochemical taenite10.1016/0031-9201(88)90063-5 ↗
19. Projector augmented-wave method10.1103/physrevb.50.17953 ↗
20. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/physrevb.54.11169 ↗
21. Generalized gradient approximation made simple10.1103/physrevlett.77.3865 ↗
22. A technique for relativistic spin-polarised calculations10.1088/0022-3719/10/16/019 ↗
23. The exchange-spring magnet: A new material principle for permanent magnets10.1109/20.102931 ↗
24. Chemical synthesis of Nd2Fe14B/Fe3B nanocomposites10.1039/c6nr03172b ↗
25. Structural studies of secondary crystallization products of the Fe23B6-type in a nanocrystalline FeCoB-based alloy10.1063/1.2714250 ↗
26. The origin of perpendicular magneto-crystalline anisotropy in L10-FeNi under tetragonal distortion10.1088/0953-8984/25/10/106005 ↗
27. Prediction of a rare-earth free high performance permanent magnet: Stabilizing (Fe1−xNix)16N2 across α″ to L10 phase transition
28. Tight-binding approach to the orbital magnetic moment and magnetocrystalline anisotropy of transition-metal monolayers10.1103/physrevb.39.865 ↗
29. First-principles theory of surface magnetocrystalline anisotropy and the diatomic-pair model10.1103/physrevb.47.14932 ↗
30. Engineering of magnetostriction in Fe3Pt1−xIrx by controlling the Ir concentration10.1063/1.3578190 ↗
31. Extremely large perpendicular magnetic anisotropy of an Fe(001) surface capped by 5D transition metal monolayers: A density functional study10.1103/physrevb.88.184405 ↗
32. Jahn–Teller driven perpendicular magnetocrystalline anisotropy in metastable ruthenium10.1103/physrevb.91.014437 ↗
33. First-principles prediction of possible rare-earth free permanent magnet of tetragonal FeCo with enhanced magnetic anisotropy and energy product through interstitial nitrogen10.1103/physrevapplied.11.054085 ↗
34. Magnetocrystalline anisotropy energy of transition-metal thin films: A nonperturbative theory10.1103/physrevb.56.2594 ↗