Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds

Pandey, Tribhuwan; Parker, David S.

doi:10.1038/s41598-018-21969-8

Title: Magnetic properties and magnetocrystalline anisotropy of Nd₂Fe₁₇, Nd₂Fe₁₇X₃, and related compounds

Abstract

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.

Authors:

^[1];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Publication Date:: Mon Feb 26 00:00:00 EST 2018

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.

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                    Pandey, Tribhuwan, & Parker, David S. Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds.  United States.  https://doi.org/10.1038/s41598-018-21969-8

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                    Pandey, Tribhuwan, and Parker, David S. Mon .  
"Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds".  United States.  https://doi.org/10.1038/s41598-018-21969-8.  https://www.osti.gov/servlets/purl/1435236.

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@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         = {Mon Feb 26 00:00:00 EST 2018},

  month        = {Mon Feb 26 00:00:00 EST 2018}

}

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Title: Magnetic properties and magnetocrystalline anisotropy of Nd2Fe17, Nd2Fe17X3, and related compounds

Abstract

Citation Formats

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

Magnetism and electronic structure calculation of SmN journal, March 2015

Gas-phase carbonation of R2Fe17 journal, February 1992

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

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

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

Ab initio calculation of electronic structure, crystal field, and intrinsic magnetic properties of Sm 2 Fe 17 , Sm 2 Fe 17 N 3 , Sm 2 Fe 17 C 3 , and Sm 2 Co 17 journal, March 1996

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

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

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

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

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

Magnetism and magnetic materials: by J.M.D. Coey, Cambridge, Cambridge University Press, 2018, 617 pp., £59.99 (paperback), ISBN 9781108717519. Scope: review. Level: advanced undergraduate, postgraduate, early career researcher, researcher. journal, October 2019

Ab initio screening methodology applied to the search for new permanent magnetic materials text, January 2013

Magnetism and Magnetic Materials journal, October 1959

Magnetism and electronic structure calculation of SmN text, January 2014

Title: Magnetic properties and magnetocrystalline anisotropy of Nd₂Fe₁₇, Nd₂Fe₁₇X₃, and related compounds

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

Magnetism and electronic structure calculation of SmN
journal, March 2015

Gas-phase carbonation of R2Fe17
journal, February 1992

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

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

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

Ab initio calculation of electronic structure, crystal field, and intrinsic magnetic properties of ${Sm}_{2}$ ${Fe}_{17}$ , ${Sm}_{2}$ ${Fe}_{17}$ $N_{3}$ , ${Sm}_{2}$ ${Fe}_{17}$ $C_{3}$ , and ${Sm}_{2}$ ${Co}_{17}$
journal, March 1996

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

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

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

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

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

Magnetism and magnetic materials: by J.M.D. Coey, Cambridge, Cambridge University Press, 2018, 617 pp., £59.99 (paperback), ISBN 9781108717519. Scope: review. Level: advanced undergraduate, postgraduate, early career researcher, researcher.
journal, October 2019

Ab initio screening methodology applied to the search for new permanent magnetic materials
text, January 2013

Magnetism and Magnetic Materials
journal, October 1959

Magnetism and electronic structure calculation of SmN
text, January 2014