skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Magnetic properties and magnetocrystalline anisotropy of Nd 2Fe 17, Nd 2Fe 17X 3, and related compounds

Abstract

The electronic and magnetic properties of Nd 2Fe 17 and Nd 2Fe 17X 3 (X = C or N) compounds have been calculated using the first-principles density functional calculations. Among these, the nitrogen and carbon interstitial compounds exhibit all of the required properties such as a saturation moment of 1.6 T, Curie temperature of 700–750 K, however easy magnetic axis lies in the planar direction making them less attractive for permanent magnet applications. The calculated magnetocrystalline anisotropy energy is found to be -2.7 MJ/m 3 for Nd 2Fe 17C 3 and -4.7 MJ/m 3 for Nd 2Fe 17N 3. Finally, we further explored the possibility of changing the easy axis direction through La/Ce alloying at Nd site. Although the MAE is found to be smaller in magnitude for all the La/Ce alloys it still maintains planar direction.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1435236
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Pandey, Tribhuwan, and Parker, David S. Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds. United States: N. p., 2018. Web. doi:10.1038/s41598-018-21969-8.
Pandey, Tribhuwan, & Parker, David S. Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds. United States. doi:10.1038/s41598-018-21969-8.
Pandey, Tribhuwan, and Parker, David S. Mon . "Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds". United States. doi:10.1038/s41598-018-21969-8. https://www.osti.gov/servlets/purl/1435236.
@article{osti_1435236,
title = {Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds},
author = {Pandey, Tribhuwan and Parker, David S.},
abstractNote = {The electronic and magnetic properties of Nd2Fe17 and Nd2Fe17X3 (X = C or N) compounds have been calculated using the first-principles density functional calculations. Among these, the nitrogen and carbon interstitial compounds exhibit all of the required properties such as a saturation moment of 1.6 T, Curie temperature of 700–750 K, however easy magnetic axis lies in the planar direction making them less attractive for permanent magnet applications. The calculated magnetocrystalline anisotropy energy is found to be -2.7 MJ/m3 for Nd2Fe17C3 and -4.7 MJ/m3 for Nd2Fe17N3. Finally, we further explored the possibility of changing the easy axis direction through La/Ce alloying at Nd site. Although the MAE is found to be smaller in magnitude for all the La/Ce alloys it still maintains planar direction.},
doi = {10.1038/s41598-018-21969-8},
journal = {Scientific Reports},
number = 1,
volume = 8,
place = {United States},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Permanent magnets: Plugging the gap
journal, September 2012


A technique for relativistic spin-polarised calculations
journal, August 1977


Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


Calculations of Hubbard U from first-principles
journal, September 2006


Hard Magnetic Materials: A Perspective
journal, December 2011


Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys
journal, May 1987

  • Liechtenstein, A. I.; Katsnelson, M. I.; Antropov, V. P.
  • Journal of Magnetism and Magnetic Materials, Vol. 67, Issue 1
  • DOI: 10.1016/0304-8853(87)90721-9

Magnetism and electronic structure calculation of SmN
journal, March 2015


Gas-phase carbonation of R2Fe17
journal, February 1992


On the Anisotropy of Cubic Ferromagnetic Crystals
journal, December 1937


Structure and hyperfine properties of Sm 2 ( F e , S i ) 17
journal, December 2001


Improved magnetic properties by treatment of iron-based rare earth intermetallic compounds in anmonia
journal, July 1990


Tight-binding approach to the orbital magnetic moment and magnetocrystalline anisotropy of transition-metal monolayers
journal, January 1989


First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt, and nickel
journal, June 1990

  • Daalderop, G. H. O.; Kelly, P. J.; Schuurmans, M. F. H.
  • Physical Review B, Vol. 41, Issue 17
  • DOI: 10.1103/PhysRevB.41.11919

Calculated electronic and magnetic structures of the new ternary rare‐earth–iron nitride Nd 2 Fe 17 N 3
journal, April 1992

  • Gu, Zongquan; Lai, Wuyan
  • Journal of Applied Physics, Vol. 71, Issue 8
  • DOI: 10.1063/1.350859

Ab initio screening methodology applied to the search for new permanent magnetic materials
journal, December 2013


First-principles DFT+ U investigation of charged states of defects and fission gas atoms in CeO 2
journal, September 2016


First-principles theory of surface magnetocrystalline anisotropy and the diatomic-pair model
journal, June 1993


Magnetic properties and crystal structure of Nd2Fe14B
journal, May 1984


Crystallographic and magnetic structure of ternary carbides of the type Nd2Fe17Cx
journal, November 1989


Calculation of magnetic anisotropy energy in SmCo 5
journal, June 2003


Influence of Ligand States on the Relationship between Orbital Moment and Magnetocrystalline Anisotropy
journal, October 2007


Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


Magnetic and Electronic Properties of Samarium-Doped Phenanthrene from First-Principles Study
journal, September 2016

  • Yan, Xun-Wang; Wang, Yanyun; Gao, Miao
  • The Journal of Physical Chemistry C, Vol. 120, Issue 39
  • DOI: 10.1021/acs.jpcc.6b08373

Investigation of the magnetic properties of Nd2Fe17 and Nd2Fe17Hx(x=3, 4.9) in high magnetic field
journal, May 2000

  • Isnard, O.; Guillot, M.
  • Journal of Applied Physics, Vol. 87, Issue 9
  • DOI: 10.1063/1.373336

An alternative way of linearizing the augmented plane-wave method
journal, March 2000


Microwave Magnetic Properties of Nd 2 Fe 17 N 3-δ with Planar Anisotropy
journal, March 2008


Effects of doping on the magnetic anisotropy energy in SmCo 5 x Fe x and YCo 5 x Fe x
journal, April 2004


New developments in hard magnetic materials
journal, September 1991


High‐resolution neutron powder diffraction study on nitrogenated Nd 2 Fe 17
journal, May 1993

  • Kajitani, Tsuyoshi; Morii, Yukio; Funahashi, Satoru
  • Journal of Applied Physics, Vol. 73, Issue 10
  • DOI: 10.1063/1.353460

Density-functional theory and NiO photoemission spectra
journal, December 1993


Analysis of the magnetic properties of R 2 Co 17 ( R =Pr, Nd, Sm, Gd, Tb, Dy, Ho, and Er)
journal, February 1993


Prospects for Non-Rare Earth Permanent Magnets for Traction Motors and Generators
journal, June 2012


Interstitial carbonation of the Sm2Fe17 phase by reaction with hydrocarbons
journal, December 1992


Magnetic properties of a new series of rare-earth iron nitrides: R 2 Fe 17 N y (y approximately 2.6)
journal, July 1990


Structural and intrinsic magnetic properties of Sm2(Fe1−xCox)17Ny
journal, August 1992


Magnetic properties of SmCo5 and YCo5
journal, May 2003

  • Larson, P.; Mazin, I. I.
  • Journal of Applied Physics, Vol. 93, Issue 10
  • DOI: 10.1063/1.1556154

Spin–orbit induced magnetic phenomena in bulk metals and their surfaces and interfaces
journal, October 1999