Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms
Source abstract
Abstract
ThMn12-ordered SmFe11Ti alloy has potential for high-performance permanent magnets due to its desirable hard magnetic feature and high Curie temperature. Employing full-potential density functional theory calculations, we investigate structural and intrinsic magnetic properties of SmFe11TiZx (Z = B, N, and C; x = 0, 0.5, and 1) alloys. It is predicted that the presence of interstitial N atoms can improve saturation magnetization μ0Ms up to 1.3 T for SmFe11TiN while uniaxial magnetocrystalline anisotropy Ku can be elevated up to 12.5 MJ/m3 for SmFe11TiB. These values are higher than the corresponding values of 1.2 T and 7.2 MJ/m3 of SmFe11Ti phase. The underlying mechanism is the interplay between the interstitial doping induced volume expansion and modification in the strong spin-orbit coupled Sm 4f electron energy levels. The present computational study suggests that the interstitial doping with 2p-electron elements would be a viable route for improving phase stability and intrinsic permanent magnetic properties in ThMn12-type structures.
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Research context
OpenAlex topics: Magnetic Properties of Alloys · Rare-earth and actinide compounds · Magnetic and transport properties of perovskites and related materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Institute of Physics and Technology, Mongolian Academy of Sciences 1 , Ulaanbaatar 13330,
Department of Physics, National University of Mongolia 2 , Ulaanbaatar 14201,
Department of Physics, Incheon National University 3 , Incheon 22012,
Funding
Office of Naval Research · Incheon National University
References (33)
Show source-provided references
1. Prospects for non-rare earth permanent magnets for traction motors and generators10.1007/s11837-012-0351-z ↗
2. Current progress and future challenges in rare-earth-free permanent magnets10.1016/j.actamat.2018.07.049 ↗
3. Rare-earth-free permanent magnets: The past and future10.1016/bs.hmm.2018.08.001 ↗
4. Perspectives on permanent magnetic materials for energy conversion and power generation10.1007/s11661-012-1278-2 ↗
5. NdFe12Nx, hard-magnetic compound with high magnetization and anisotropy field10.1016/j.scriptamat.2014.10.016 ↗
6. Intrinsic magnetic properties of Sm(Fe1−xCox)11Ti and Zr-substituted Sm1−yZry(Fe0.8Co0.2)11.5Ti0.5 compounds with ThMn12 structure toward the development of permanent magnets10.1016/j.actamat.2018.05.008 ↗
7. Effect of R-site substitution and the pressure on stability of RFe12: A first-principles study10.1063/1.5050057 ↗
8. Electronic structure and magnetism of transition-metal-stabilized YFe12−xMx intermetallic compounds10.1103/physrevb.41.11790 ↗
9. (Sm, Zr)Fe12–xMx (M = Zr, Ti, Co) for permanent-magnet applications: Ab initio material design integrated with experimental characterization10.1103/PhysRevApplied.13.064028 ↗
10. Intrinsically high magnetic performance in core–shell structural (Sm,Y)Fe12-based permanent magnets10.1002/adma.202203503 ↗
11. Combined ab initio and experimental screening of phase stabilities in the Ce-Fe-Ti-X system (X = 3d and 4d metals)10.1103/PhysRevMaterials.7.014410 ↗
12. Interstitial atom engineering in magnetic materials10.3390/met10121644 ↗
13. Mechanism of Ti-rich grain boundary phase formation and coercivity reinforcement in Sm(Fe0.8Co0.2)11TiBx melt-spun ribbons10.1016/j.scriptamat.2023.115281 ↗
14. Intrinsic magnetic properties of the iron-rich ThMn12-structure alloys R(Fe11Ti); R = Y, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm and Lu10.1088/0953-8984/1/4/009 ↗
15. Magnetic anisotropy and magnetoelastic properties of SmFe11Ti10.1016/s0925-8388(97)00099-6 ↗
16. Magnetic properties of Fe-rich rare-earth intermetallic compounds with a ThMn12 structure10.1063/1.342235 ↗
17. Structure and magnetic properties of Sm(Fe0.8Co0.2)12 thin films by adding light elements10.3379/msjmag.2105r011 ↗
18. Recent advances in SmFe12-based permanent magnets10.1080/14686996.2021.1913038 ↗
19. Nitrogen as the best interstitial dopant among X = B, C, N, O, and F for strong permanent magnet NdFe11TiX: First-principles study10.1103/physrevb.92.184426 ↗
20. Achievement of high coercivity in Sm(Fe0.8Co0.2)12 anisotropic magnetic thin film by boron doping10.1016/j.actamat.2020.05.026 ↗
21. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/physrevb.54.11169 ↗
22. Generalized gradient approximation made simple10.1103/physrevlett.77.3865 ↗
23. 2001
24. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study10.1103/physrevb.57.1505 ↗
25. Enhancing energy product and thermal stability of SmFe12 by interstitial doping10.1103/physrevapplied.13.054076 ↗
26. Intrinsic hard magnetism and thermal stability of a ThMn12-type permanent magnet10.1038/s41524-022-00821-8 ↗
27. Magnetic anisotropy constants of ThMn12-type Sm(Fe1−xCox)12 compounds and their temperature dependence10.1016/j.jmmm.2019.165965 ↗
28. Magnetic and crystallographic properties of novel Fe-rich rare-earth nitrides of the type RTiFe11N1 (invited)10.1063/1.350074 ↗
29. The discovery of Sm2Fe17N3 permanent magnet material
30. Rare-earth lean hard magnet compound NdFe12N10.1007/s11837-015-1421-9 ↗
31. Phase transformation and magnetic properties of fully dense Sm(Fe0.8Co0.2)11Ti bulk magnets10.1016/j.scriptamat.2020.10.030 ↗
32. High-coercivity SmFe12-based anisotropic sintered magnets by Cu addition10.1016/j.actamat.2023.119111 ↗
33. Tight-binding approach to the orbital magnetic moment and magnetocrystalline anisotropy of transition-metal monolayers10.1103/physrevb.39.865 ↗