Designing rare-earth free permanent magnets in heusler alloys via interstitial doping
Source abstract
Abstract
Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent magnets. It is observed that the interstitial atoms induce significant tetragonal distortions, leading to 32 candidates with large ($>$ 0.4 MJ/m$^3$) uniaxial magneto-crystalline anisotropy energies (MAEs) and 10 cases with large in-plane MAEs. Detailed analysis following the the perturbation theory and chemical bonding reveals the strong MAE originates from the local crystalline distortions and thus the changes of the chemical bonding around the interstitials. This provides a valuable way to tailor the MAEs to obtain competitive permanent magnets, filling the gap between high performance Sm-Co/Nd-Fe-B and widely used ferrite/AlNiCo materials.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Magnetic Properties of Alloys · Heusler alloys: electronic and magnetic properties · Magnetic properties of thin films
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (54)
Show source-provided references
1. Magnetic materials and devices for the 21st century: stronger, lighter, and more energy efficient10.1002/adma.201002180 ↗
2. Permanent magnets: plugging the gap10.1016/j.scriptamat.2012.04.036 ↗
3. Current status and recent topics of rare-earth permanent magnets10.1088/0022-3727/44/6/064001 ↗
4. Heavy rare earth free, free rare earth and rare earth free magnets - vision and reality10.1016/j.scriptamat.2018.01.032 ↗
5. Giant magnetic anisotropy in tetragonal FeCo alloys10.1103/PhysRevLett.93.027203 ↗
6. Perpendicular magnetocrystalline anisotropy in tetragonally distorted Fe-Co alloys10.1103/PhysRevLett.96.037205 ↗
7. Strong perpendicular anisotropy in Fe1-xCox alloy films epitaxially grown on mismatching Pd (001), Ir (001), and Rh (001) substrates10.1103/PhysRevB.80.064415 ↗
8. Tuning the perpendicular magnetic anisotropy in tetragonally distorted FexCo1-x alloy films on Rh (001) by varying the alloy composition10.1063/1.2821370 ↗
9. Lattice relaxation studies in strained epitaxial Fe-Co-C films10.1063/1.4908031 ↗
10. From soft to hard magnetic Fe-Co-B by spontaneous strain: a combined first principles and thin film study
11. Engineering perpendicular magnetic anisotropy in Fe via interstitial nitrogenation: N choose K10.1063/1.4967285 ↗
12. Evolution of anisotropy in bcc Fe distorted by interstitial boron10.1103/PhysRevB.97.014411 ↗
13. Heusler compounds with perpendicular magnetic anisotropy and large tunneling magnetoresistance10.1103/PhysRevMaterials.1.024402 ↗
14. Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study10.1088/1361-6463/aa5441 ↗
15. Ni-based Heusler compounds: how to tune the magnetocrystalline anisotropy10.1103/PhysRevB.98.014411 ↗
16. Remarkable strain-induced magnetic anisotropy in epitaxial Co2MnGa (001) films10.1016/j.jmmm.2004.09.090 ↗
17. Large magnetic entropy change and enhanced mechanical properties of Ni-Mn-Sn-C alloys10.1016/j.scriptamat.2013.11.009 ↗
18. The comparison of direct and indirect methods for determining the magnetocaloric parameters in the Heusler alloy Ni50Mn34.8In14.2B10.1063/1.4714539 ↗
19. Boron’s effect on martensitic transformation and magnetocaloric effect in Ni43Mn46Sn11Bx alloys10.1063/1.2895645 ↗
20. Structural, magnetic and magnetocaloric properties of Heusler alloys Ni50Mn38Sb12 with boron addition10.1016/j.mseb.2011.07.013 ↗
21. [link]. http://www2.fiz-karlsruhe.de/icsd_home.html.
22. High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides10.1039/c2cp41826f ↗
23. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides10.1088/1367-2630/15/10/105010 ↗
24. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
25. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
26. Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme10.1103/PhysRevB.59.1743 ↗
27. Full-potential band-structure calculation of iron pyrite10.1103/PhysRevB.60.14035 ↗
28. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism10.1103/PhysRevB.41.7892 ↗
29. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
30. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
31. Crystal orbital hamilton population (COHP) analysis as projected from plane-wave basis sets10.1021/jp202489s ↗
32. New compounds of the Clb, Cl Types of RhMnSb, IrMnSn and IrMnAl, New L21 (Heusler) Type of Ir2mnal and Rh2mnal alloys, and magnetic properties10.1143/JPSJ.32.281 ↗
33. High-throughput screening for antiferromagnetic Heusler compounds using density functional theory10.1103/PhysRevMaterials.1.034404 ↗
34. Structural, magnetic and transport properties of half-metallic ferrimagnet Mn2vga10.1016/j.jmmm.2008.06.003 ↗
35. Structural instability in new magnetic Heusler compounds10.1016/0038-1098(76)90040-5 ↗
36. First principle calculation of the magnetocrystalline anisotropy energy of Fept and copt ordered alloys10.1143/JPSJ.63.3053 ↗
37. Relationship between magnetocrystalline anisotropy and orbital magnetic moment in l10-type ordered and disordered alloys10.1143/JPSJ.81.084705 ↗
38. The origin of the large perpendicular magnetic anisotropy in Co3Pt alloy thin films10.1063/1.370101 ↗
39. Permanent magnets and hard magnetic materials10.1088/0022-3727/29/11/007 ↗
40. Current progress and future challenges in rare-earth-free permanent magnets10.1016/j.actamat.2018.07.049 ↗
41. Mssbauer and NMR study of site preference and local environment effects in co2fega & fe2coga10.1007/BF01021860 ↗
42. Iron-based Heusler compounds fe2YZ comparison with theoretical predictions of the crystal structure and magnetic properties10.1103/PhysRevB.87.064411 ↗
43. Competing structural ordering tendencies in Heusler-type alloys with high Curie temperatures: Fe2CoGa1-xZnx studied by first-principles calculations10.1103/PhysRevB.82.214421 ↗
44. Martensitic transformation and shape memory effect in ferromagnetic Heusler alloy ni2fega10.1063/1.1534612 ↗
45. Undercooling growth and magnetic characterization of ferromagnetic shape memory alloy Ni2FeGa single crystals10.1016/j.jcrysgro.2013.11.016 ↗
46. Magnetocaloric effect in Ni-Fe-Ga shape memory alloys10.1063/1.2189665 ↗
47. Investigation of the structural, electronic, and magnetic properties of Ni-based Heusler alloys from first principles10.1063/1.3681286 ↗
48. Theoretical prediction and experimental study of a ferromagnetic shape memory alloy: Ga2MnNi10.1103/PhysRevB.78.134406 ↗
49. Tight-binding approach to the orbital magnetic moment and magnetocrystalline anisotropy of transition-metal monolayers10.1103/PhysRevB.39.865 ↗
50. Spin-orbit coupling, exchange interaction, and hybridization in the photoexcitation of the Ni 3P core level10.1103/PhysRevB.52.R8593 ↗
51. Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems10.1002/jcc.21011 ↗
52. Relationship between magnetocrystalline anisotropy and orbital magnetic moment in L10-type ordered and disordered alloys10.1143/JPSJ.81.084705 ↗
53. Influence of ligand states on the relationship between orbital moment and magnetocrystalline anisotropy10.1103/PhysRevLett.99.177207 ↗
54. Large magnetocrystalline anisotropy in bilayer transition metal phases from first-principles full-potential calculations10.1103/PhysRevB.63.144409 ↗