Tuning the Magnetic Properties and Structural Stabilities of the 2-17-3 Magnets Sm2Fe17X3 (X=C, N) by Substituting La or Ce for Sm
Abstract
Designing a permanent magnet with reduced critical rare-earth content is of paramount importance in the development of cost-effective modern technologies. By performing comprehensive first-principles calculations, we investigate the potential avenues for reducing the critical rare-earth content in Sm2Fe17N3 and Sm2Fe17C3 by making a La or Ce substitution for Sm. The calculated magnetic properties of base compounds are in good agreement with the previous low-temperature (4.2-K) experimental measurements, and they show a large axial anisotropy. Although La or Ce substitution results in a slight reduction of magnetic anisotropy, the magnetic moments of Fe atoms mostly remain unchanged. Specifically, large axial anisotropies of 7.2 and 4.1 MJ/m3 are obtained for SmCeFe17N3 and SmLaFe17N3, respectively. These values of anisotropies are comparable to the state-of-the-art permanent magnet Nd2Fe14B. The foremost limitation of Sm2Fe17X3 magnets for practical application is the formation nitrogen or carbon vacancies at high temperatures. By calculating the N- (C)- vacancy formation energy, we show that La or Ce substitution enhances the vacancy formation energy. Here, this enhanced vacancy formation energy will likely improve the thermodynamic stability of these alloys at high temperatures. Therefore, La- or Ce-substituted Sm2Fe17C3 and Sm2Fe17N3 compounds are promising candidates for high-performance permanent magnets with substantially reduced rare-earthmore »
- Authors:
-
- 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 Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1426581
- Alternate Identifier(s):
- OSTI ID: 1423720
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Applied
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 3; Journal ID: ISSN 2331-7019
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; Rare Earth alloys
Citation Formats
Pandey, Tribhuwan, Du, Mao-Hua, and Parker, David S. Tuning the Magnetic Properties and Structural Stabilities of the 2-17-3 Magnets Sm2Fe17X3 (X=C, N) by Substituting La or Ce for Sm. United States: N. p., 2018.
Web. doi:10.1103/PhysRevApplied.9.034002.
Pandey, Tribhuwan, Du, Mao-Hua, & Parker, David S. Tuning the Magnetic Properties and Structural Stabilities of the 2-17-3 Magnets Sm2Fe17X3 (X=C, N) by Substituting La or Ce for Sm. United States. https://doi.org/10.1103/PhysRevApplied.9.034002
Pandey, Tribhuwan, Du, Mao-Hua, and Parker, David S. Mon .
"Tuning the Magnetic Properties and Structural Stabilities of the 2-17-3 Magnets Sm2Fe17X3 (X=C, N) by Substituting La or Ce for Sm". United States. https://doi.org/10.1103/PhysRevApplied.9.034002. https://www.osti.gov/servlets/purl/1426581.
@article{osti_1426581,
title = {Tuning the Magnetic Properties and Structural Stabilities of the 2-17-3 Magnets Sm2Fe17X3 (X=C, N) by Substituting La or Ce for Sm},
author = {Pandey, Tribhuwan and Du, Mao-Hua and Parker, David S.},
abstractNote = {Designing a permanent magnet with reduced critical rare-earth content is of paramount importance in the development of cost-effective modern technologies. By performing comprehensive first-principles calculations, we investigate the potential avenues for reducing the critical rare-earth content in Sm2Fe17N3 and Sm2Fe17C3 by making a La or Ce substitution for Sm. The calculated magnetic properties of base compounds are in good agreement with the previous low-temperature (4.2-K) experimental measurements, and they show a large axial anisotropy. Although La or Ce substitution results in a slight reduction of magnetic anisotropy, the magnetic moments of Fe atoms mostly remain unchanged. Specifically, large axial anisotropies of 7.2 and 4.1 MJ/m3 are obtained for SmCeFe17N3 and SmLaFe17N3, respectively. These values of anisotropies are comparable to the state-of-the-art permanent magnet Nd2Fe14B. The foremost limitation of Sm2Fe17X3 magnets for practical application is the formation nitrogen or carbon vacancies at high temperatures. By calculating the N- (C)- vacancy formation energy, we show that La or Ce substitution enhances the vacancy formation energy. Here, this enhanced vacancy formation energy will likely improve the thermodynamic stability of these alloys at high temperatures. Therefore, La- or Ce-substituted Sm2Fe17C3 and Sm2Fe17N3 compounds are promising candidates for high-performance permanent magnets with substantially reduced rare-earth content.},
doi = {10.1103/PhysRevApplied.9.034002},
journal = {Physical Review Applied},
number = 3,
volume = 9,
place = {United States},
year = {2018},
month = {3}
}
Web of Science
Figures / Tables:

Works referenced in this record:
Permanent magnets: Plugging the gap
journal, September 2012
- Coey, J. M. D.
- Scripta Materialia, Vol. 67, Issue 6
Exchange interactions and temperature dependence of magnetization in half-metallic Heusler alloys
journal, November 2005
- Şaşıoğlu, E.; Sandratskii, L. M.; Bruno, P.
- Physical Review B, Vol. 72, Issue 18
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Rare-earth magnetic anisotropy: Is the crystal field theory valid?
journal, February 1997
- Buck, S.; Fähnle, M.
- Journal of Magnetism and Magnetic Materials, Vol. 166, Issue 3
Hard Magnetic Materials: A Perspective
journal, December 2011
- Coey, J. M. D.
- IEEE Transactions on Magnetics, Vol. 47, Issue 12
Role of N in the Permanent Magnet Material Sm 2 Fe 17 N x
journal, August 2015
- Ogura, Masako; Mashiyama, Ayaka; Akai, Hisazumi
- Journal of the Physical Society of Japan, Vol. 84, Issue 8
Atomistic spin model simulations of magnetic nanomaterials
journal, February 2014
- Evans, R. F. L.; Fan, W. J.; Chureemart, P.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 10
Approach to Magnetocrystalline Anisotropy of Strong Magnets
journal, May 2014
- Zhu, Jian-Xin; Janoschek, Marc; Rosenberg, Richard
- Physical Review X, Vol. 4, Issue 2
Intrinsic magnetic properties of compounds with the Nd2Fe14B structure
journal, December 1986
- Coey, J. M. D.
- Journal of the Less Common Metals, Vol. 126
Gas-phase carbonation of R2Fe17
journal, February 1992
- Sun, Hong; Otani, Y.; Coey, J. M. D.
- Journal of Magnetism and Magnetic Materials, Vol. 104-107
Rare earth monopnictides and monochalcogenides from first principles: towards an electronic phase diagram of strongly correlated materials
journal, November 2010
- Petit, L.; Tyer, R.; Szotek, Z.
- New Journal of Physics, Vol. 12, Issue 11
Improved magnetic properties by treatment of iron-based rare earth intermetallic compounds in anmonia
journal, July 1990
- Coey, J. M. D.; Sun, Hong
- Journal of Magnetism and Magnetic Materials, Vol. 87, Issue 3
Magnetic properties and structure of R2Co17−xTix intermetallic compounds (R=Pr or Nd)
journal, April 1997
- Tang, H.; Shen, B. G.; Buschow, K. H. J.
- Journal of Applied Physics, Vol. 81, Issue 8
Ab initio screening methodology applied to the search for new permanent magnetic materials
journal, December 2013
- Drebov, Nedko; Martinez-Limia, Alberto; Kunz, Lothar
- New Journal of Physics, Vol. 15, Issue 12
Ab initio calculation of electronic structure, crystal field, and intrinsic magnetic properties of , , , and
journal, March 1996
- Steinbeck, Lutz; Richter, Manuel; Nitzsche, Ulrike
- Physical Review B, Vol. 53, Issue 11
Comparison of the intrinsic magnetic properties of R2Fe14B and R (Fe11Ti); R = rare earth
journal, August 1989
- Coey, J. M. D.
- Journal of Magnetism and Magnetic Materials, Vol. 80, Issue 1
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995
- Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J.
- Physical Review B, Vol. 52, Issue 8
Structural and magnetic properties of ternary nitrides R2Fe17Nx (R ≡ Nd, Sm)
journal, August 1991
- Miraglia, S.; Soubeyroux, J. L.; Kolbeck, C.
- Journal of the Less Common Metals, Vol. 171, Issue 1
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
Magnetocrystalline anisotropy of Sm2Fe17N2
journal, November 1990
- Katter, M.; Wecker, J.; Schultz, L.
- Journal of Magnetism and Magnetic Materials, Vol. 92, Issue 1
An alternative way of linearizing the augmented plane-wave method
journal, March 2000
- Sjöstedt, E.; Nordström, L.; Singh, D. J.
- Solid State Communications, Vol. 114, Issue 1
Al‐substitution effects on the magnetic properties of RCo 5 (R=Y, Pr, Nd, and Sm)
journal, May 1993
- Konno, K.; Ido, H.; Cheng, S. F.
- Journal of Applied Physics, Vol. 73, Issue 10
Electronic and magnetic structures of the rare-earth compounds
journal, July 1991
- Jaswal, S. S.; Yelon, W. B.; Hadjipanayis, G. C.
- Physical Review Letters, Vol. 67, Issue 5
Magnetic properties of R ions in R compounds ( R =Pr, Nd, Sm, Gd, Tb, Dy, Ho, and Er)
journal, April 1991
- Tie-song, Zhao; Han-min, Jin; Guang-hua, Guo
- Physical Review B, Vol. 43, Issue 10
Structural and low-temperature magnetic studies on compounds Sm2Fe17 with aluminium substitution for iron
journal, January 1976
- McNeely, D.; Oesterreicher, H.
- Journal of the Less Common Metals, Vol. 44
Magnetic anisotropy of (Sm, Y)2Fe17Ny compounds
journal, March 1992
- Lu, Y.; Tegus, O.; Li, Q. A.
- Physica B: Condensed Matter, Vol. 177, Issue 1-4
Prospects for Non-Rare Earth Permanent Magnets for Traction Motors and Generators
journal, June 2012
- Kramer, M. J.; McCallum, R. W.; Anderson, I. A.
- JOM, Vol. 64, Issue 7
Evidence in rare‐earth (R)–transition metal (M) intermetallics for a systematic dependence of R‐M exchange interactions on the nature of the R atom
journal, April 1987
- Belorizky, E.; Fremy, M. A.; Gavigan, J. P.
- Journal of Applied Physics, Vol. 61, Issue 8
Interstitial carbonation of the Sm2Fe17 phase by reaction with hydrocarbons
journal, December 1992
- Christodoulou, Chris N.; Takeshita, Takuo
- Journal of Alloys and Compounds, Vol. 190, Issue 1
New interstitial rare-earth iron intermetallics produced by gas phase reaction
journal, February 1992
- Coey, J. M. D.; Hurley, D. P. F.
- Journal of Magnetism and Magnetic Materials, Vol. 104-107
Ferromagnetism of Fe3Sn and Alloys
journal, November 2014
- Sales, Brian C.; Saparov, Bayrammurad; McGuire, Michael A.
- Scientific Reports, Vol. 4, Issue 1
Magnetic properties of a new series of rare-earth iron nitrides: R 2 Fe 17 N y (y approximately 2.6)
journal, July 1990
- Sun, Hong; Coey, J. M. D.; Otani, Y.
- Journal of Physics: Condensed Matter, Vol. 2, Issue 30
Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP
journal, August 2016
- Lamichhane, Tej N.; Taufour, Valentin; Masters, Morgan W.
- Applied Physics Letters, Vol. 109, Issue 9
Controlling the properties of high energy density permanent magnetic materials by different processing routes
journal, August 2000
- Gutfleisch, O.
- Journal of Physics D: Applied Physics, Vol. 33, Issue 17
Properties of sintered Nd-Fe-TM-B magnets
journal, March 1988
- Rodewald, W.; Fernengel, W.
- IEEE Transactions on Magnetics, Vol. 24, Issue 2
Structural and intrinsic magnetic properties of Sm2(Fe1−xCox)17Ny
journal, August 1992
- Katter, M.; Wecker, J.; Kuhrt, C.
- Journal of Magnetism and Magnetic Materials, Vol. 114, Issue 1-2
Magnetocrystalline anisotropy in and related Mn-based actinide ferromagnets
journal, May 2015
- Parker, David S.; Ghimire, Nirmal; Singleton, John
- Physical Review B, Vol. 91, Issue 17
Anisotropy and magnetism in the method
journal, January 2009
- Ylvisaker, Erik R.; Pickett, Warren E.; Koepernik, Klaus
- Physical Review B, Vol. 79, Issue 3
High coercivity in Sm 2 Fe 17 N x magnets
journal, December 1990
- Schnitzke, K.; Schultz, L.; Wecker, J.
- Applied Physics Letters, Vol. 57, Issue 26
Intrinsic magnetic properties of R 2 Fe 17 C y N x compounds: ( R =Y, Sm, Er, and Tm)
journal, August 1991
- Kou, X. C.; Grössinger, R.; Katter, M.
- Journal of Applied Physics, Vol. 70, Issue 4
Roles of light interstitials in magnetism of Fe
journal, May 1995
- Akai, H.; Takeda, M.; Takahashi, M.
- Solid State Communications, Vol. 94, Issue 7
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Calculations of Hubbard from first-principles
journal, September 2006
- Aryasetiawan, F.; Karlsson, K.; Jepsen, O.
- Physical Review B, Vol. 74, Issue 12
2Flux growth and characterization of Ce-substituted single crystals
journal, July 2017
- Susner, Michael A.; Conner, Benjamin S.; Saparov, Bayrammurad I.
- Journal of Magnetism and Magnetic Materials, Vol. 434
Magnetic Properties of RCo 5 Permanent Magnets Prepared by Liquid Phase Sintering
journal, July 1973
- Shibata, Tsugio; Katayama, Toshikazu
- Japanese Journal of Applied Physics, Vol. 12, Issue 7
Zur Anisotropie der Magnetisierung ferromagnetischer Einkristalle
journal, May 1931
- Bloch, F.; Gentile, G.
- Zeitschrift f�r Physik, Vol. 70, Issue 5-6
Magnetism and electronic structure calculation of SmN
journal, March 2015
- Morari, C.; Beiuşeanu, F.; Di Marco, I.
- Journal of Physics: Condensed Matter, Vol. 27, Issue 11
A method for atomistic spin dynamics simulations: implementation and examples
journal, July 2008
- Skubic, B.; Hellsvik, J.; Nordström, L.
- Journal of Physics: Condensed Matter, Vol. 20, Issue 31
Exchange interactions and Curie temperature in (Ga,Mn)As
journal, October 2002
- Sandratskii, L. M.; Bruno, P.
- Physical Review B, Vol. 66, Issue 13
Structure and hyperfine properties of
journal, December 2001
- Djega-Mariadassou, C.; Bessais, L.; Nandra, A.
- Physical Review B, Vol. 65, Issue 1
Magnetocrystalline anisotropy in Nd‐Fe‐B magnet
journal, April 1987
- Otani, Yoshichika; Miyajima, Hideki; Chikazumi, Sōshin
- Journal of Applied Physics, Vol. 61, Issue 8
B materials: Intrinsic properties and technological aspects
journal, October 1991
- Herbst, J. F.
- Reviews of Modern Physics, Vol. 63, Issue 4
A study of Nd2Fe14B and a neodymium-rich phase in sintered NdFeB magnets
journal, January 1990
- Holc, J.; Beseničar, S.; Kolar, D.
- Journal of Materials Science, Vol. 25, Issue 1
Magnetic and crystallographic characteristics of rare-earth ternary carbides derived from R2Fe17 compounds
journal, May 1990
- Zhong, X. -P.; Radwański, R. J.; de Boer, F. R.
- Journal of Magnetism and Magnetic Materials, Vol. 86, Issue 2-3
Anisotropy of rare-earth magnets
journal, August 2009
- Skomski, R.; Sellmyer, D. J.
- Journal of Rare Earths, Vol. 27, Issue 4
Effect of nitrogen content on magnetic properties of Sm/sub 2/Fe/sub 17/N/sub x/ (0<x<6)
journal, September 1992
- Iriyama, T.; Kobayashi, K.; Imaoka, N.
- IEEE Transactions on Magnetics, Vol. 28, Issue 5
Ferromagnetic Anisotropy and the Itinerant Electron Model
journal, November 1940
- Brooks, Harvey
- Physical Review, Vol. 58, Issue 10
Neutron powder-diffraction study of and
journal, February 1992
- Isnard, O.; Miraglia, S.; Soubeyroux, J. L.
- Physical Review B, Vol. 45, Issue 6
Magnetic properties and crystal structure of Nd2Fe14B
journal, May 1984
- Givord, D.; Li, H. S.; Moreau, J. M.
- Solid State Communications, Vol. 50, Issue 6
Calculation of magnetic anisotropy energy in
journal, June 2003
- Larson, P.; Mazin, I. I.; Papaconstantopoulos, D. A.
- Physical Review B, Vol. 67, Issue 21
Magnetic properties and thermal stability of Sm2Fe17Nx with intermediate nitrogen concentrations
journal, December 1992
- Katter, M.; Wecker, J.; Kuhrt, C.
- Journal of Magnetism and Magnetic Materials, Vol. 117, Issue 3
Ab initio electron theory for hard-magnetic rare-earth-transition-metal intermetallics
journal, July 1993
- F�hnle, M.; Hummler, K.; Liebs, M.
- Applied Physics A Solids and Surfaces, Vol. 57, Issue 1
New developments in hard magnetic materials
journal, September 1991
- Buschow, K. H. J.
- Reports on Progress in Physics, Vol. 54, Issue 9
Anisotropy of easy-plane Y2Fe17, Y2Fe17N3 and Sm2Fe17
journal, February 1995
- Brennan, S.; Skomski, R.; Cugat, O.
- Journal of Magnetism and Magnetic Materials, Vol. 140-144
Magnetic phase transition and magnetocrystalline anisotropy of Sm 2 Fe 17 C x N y
journal, November 1991
- Kou, X. C.; Grössinger, R.; Li, X.
- Journal of Applied Physics, Vol. 70, Issue 10
Analysis of the magnetic properties of ( R =Pr, Nd, Sm, Gd, Tb, Dy, Ho, and Er)
journal, February 1993
- Xiu-feng, Han; Han-min, Jin; Zi-jun, Wang
- Physical Review B, Vol. 47, Issue 6
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Magnetic properties of R2Co17−xGax compounds (RSm and Gd)
journal, August 1997
- Zhang, D.; Middleton, D. P.; Brück, E.
- Journal of Alloys and Compounds, Vol. 259, Issue 1-2
Effect of lattice relaxation on magnetic anisotropy: -doped
journal, January 2004
- Larson, P.; Mazin, I. I.
- Physical Review B, Vol. 69, Issue 1
Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content
journal, April 2016
- Körner, Wolfgang; Krugel, Georg; Elsässer, Christian
- Scientific Reports, Vol. 6, Issue 1
Magnetic properties of R2Co17-xGax and RCo5-xGax alloys (R = Y, Tb) in high magnetic fields
journal, January 2008
- Suski, W.; Vityk, N.; Gladyshevskii, R.
- Chemistry of Metals and Alloys, Vol. 1, Issue 2
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
- Howard, Eric
- Contemporary Physics, Vol. 60, Issue 4
Magnetic properties of RCo 5 permanent magnets prepared by liquid phase sintering
journal, September 1972
- Shibata, T.; Katayana, T.
- IEEE Transactions on Magnetics, Vol. 8, Issue 3
Ab initio screening methodology applied to the search for new permanent magnetic materials
text, January 2013
- Drebov, N.; Martinez-Limia, A.; Kunz, L.
- Karlsruhe
Magnetism and Magnetic Materials
journal, October 1959
- Sucksmith, W.
- Physics Bulletin, Vol. 10, Issue 10
Atomistic spin model simulations of magnetic nanomaterials
text, January 2013
- Evans, Richard F. L.; Fan, Weijia J.; Chureemart, Phanwadee
- arXiv
LDA+DMFT Approach to Magnetocrystalline Anisotropy of Strong Magnets
text, January 2014
- Zhu, Jian-Xin; Janoschek, Marc; Rosenberg, Richard
- arXiv
Magnetism and electronic structure calculation of SmN
text, January 2014
- Morari, C.; Beiuşeanu, F.; Di Marco, I.
- arXiv
Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP
text, January 2016
- Lamichhane, Tej N.; Taufour, Valentin; Masters, Morgan W.
- arXiv
Exchange interactions and Curie temperature in (GaMn)As
text, January 2002
- Sandratskii, L. M.; Bruno, P.
- arXiv
Exchange interactions and temperature dependence of the magnetization in half--metallic Heusler alloys
text, January 2005
- Sasioglu, E.; Sandratskii, L. M.; Bruno, P.
- arXiv
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