First-principles study of structural stability and intrinsic magnetic properties of SmFe11Ti-type alloys with Ni addition
Source abstract
Abstract
Although Ti is used to stabilize the ThMn12-ordered SmFe11Ti structure, it greatly degrades permanent magnetic performance; thus minimizing Ti in SmFe11Ti phase is imperative. Herein, using all-electron density functional theory calculations, we investigate the impact of Ni substitute atoms on the structural stability and intrinsic magnetic properties of the Ti-low-content SmFe11.5Ti0.5 phase. Our calculations show that the presence of Ni not only improves the formation enthalpy of SmFe11.5Ti0.5 structure but also enhances intrinsic permanent magnetic properties. Specifically, the SmFe11Ni0.5Ti0.5 phase is predicted to exhibit a saturation magnetization μ0Ms of 1.45 T and a uniaxial magnetic anisotropy Ku of 11.53 MJ/m3, leading to the higher theoretical maximum energy density product (BH)max, anisotropy field μ0Ha, and hardness parameter κ compared to the corresponding values of SmFe11Ti phase. These computational results suggest that the Sm(Fe,Ni,Ti)12 based alloys with optimal Ti and Ni content are potential candidates for high-performance permanent magnets.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Magnetic Properties of Alloys · Rare-earth and actinide compounds · Magnetic Properties and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Physics, Incheon National University , Incheon 22012,
Funding
Office of Naval Research Global · National Research Foundation of Korea
References (32)
Show source-provided references
1. New material for permanent magnets on a base of Nd and Fe (invited)10.1063/1.333572 ↗
2. Magnetization and magnetic anisotropy of Nd2Fe14B measured on single crystals10.1063/1.336611 ↗
3. Nd–Fe–B permanent magnet materials10.1143/jjap.26.785 ↗
4. Enhancing energy product and thermal stability of SmFe12 by interstitial doping10.1103/physrevapplied.13.054076 ↗
5. Intrinsic hard magnetism and thermal stability of a ThMn12-type permanent magnet10.1038/s41524-022-00821-8 ↗
6. Intrinsic hard magnetic properties of Sm(Fe1−xCox)12 compound with the ThMn12 structure10.1016/j.scriptamat.2017.05.029 ↗
7. Magnetic anisotropy constants of ThMn12-type Sm(Fe1−xCox)12 compounds and their temperature dependence10.1016/j.jmmm.2019.165965 ↗
8. Magnetic anisotropy and magnetoelastic properties of SmFe11Ti10.1016/s0925-8388(97)00099-6 ↗
9. 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 ↗
10. Determination of the crystal field parameters in SmFe11Ti10.1103/physrevb.102.064423 ↗
11. High field magnetization measurements of SmFe11Ti and SmFe11TiH1−δ10.1063/1.361852 ↗
12. WIEN2k: An APW+lo program for calculating the properties of solids10.1063/1.5143061 ↗
13. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation10.1103/physrevb.46.6671 ↗
14. Ab initio molecular dynamics for liquid metals10.1103/physrevb.47.558 ↗
15. Neutron diffraction and magnetic anisotropy study of Y-Fe-Ti intermetallic compounds10.1016/0038-1098(88)90962-3 ↗
16. First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn10.1063/1.4968798 ↗
17. Thermodynamics and magnetism of SmFe12 compound doped with Co and Ni: An ab initio study10.3390/app12104860 ↗
18. High-energy product ThMn12 Sm-Fe-T and Sm-Fe permanent magnets synthesized as oriented sputtered films10.1063/1.105265 ↗
19. Crystal-field splittings in rare-earth-based hard magnets: An ab initio approach10.1103/physrevb.96.155132 ↗
20. Phase stability and site preference of Sm(Fe,T)1210.1016/S0304-8853(01)00251-7 ↗
21. First-principles study of structural and magnetic properties of R(Fe,Ti)12 and R(Fe,Ti)12N (R = Nd, Sm, Y)
22. Effect of Y substitution on the structural and magnetic properties of Sm(Fe0.8Co0.2)11.4Ti0.610.1016/j.jmmm.2018.06.042 ↗
23. The CeFe11Ti permanent magnet: a closer look at the microstructure of the compound10.1088/1361-648X/ab4096 ↗
24. Hydrogen effects on the magnetic properties of RFe11Ti compounds10.1016/s0925-8388(98)00409-5 ↗
25. Magnetic properties of CeFe11−xCoxTi with ThMn12 structure10.1063/1.4863382 ↗
26. Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods10.1016/j.physb.2021.413241 ↗
27. Intrinsic magnetic properties in R(Fe1−xCox)11TiZ (R = Y and Ce; Z = H, C, and N)10.1103/PhysRevB.94.024423 ↗
28. Gas-phase interstitially modified intermetallics R(Fe11Ti)Z1−delta .II. 3d magnetization of the compounds Y(Fe11Ti)1−delta (Z = N, C)10.1088/0953-8984/4/42/010 ↗
29. Crystallographic and magnetic properties of substituted YTi(Fe1−xTx)1110.1016/0038-1098(88)91094-0 ↗
30. Phase transformation and magnetic properties of fully dense Sm(Fe0.8Co0.2)11 Ti bulk magnets10.1016/j.scriptamat.2020.10.030 ↗
31. High-coercivity SmFe12-based anisotropic sintered magnets by Cu addition10.1016/j.actamat.2023.119111 ↗
32. Tight-binding approach to the orbital magnetic moment and magnetocrystalline anisotropy of transition-metal monolayers10.1103/physrevb.39.865 ↗