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Title: Tuning the Magnetic Properties and Structural Stabilities of the 2-17-3 Magnets Sm 2Fe 17X 3 (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 Sm 2Fe 17N 3 and Sm 2Fe 17C 3 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/m 3 are obtained for SmCeFe 17N 3 and SmLaFe 17N 3, respectively. These values of anisotropies are comparable to the state-of-the-art permanent magnet Nd 2Fe 14B. The foremost limitation of Sm 2Fe 17X 3 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- ormore » Ce-substituted Sm 2Fe 17C 3 and Sm 2Fe 17N 3 compounds are promising candidates for high-performance permanent magnets with substantially reduced rare-earth content.« less

Authors:
ORCiD logo [1]; 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 Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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. doi: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. doi: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}
}

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Figures / Tables:

Figure 1 Figure 1: (a) Crystal structure of the rhombohedral (Th2Zn17-type) allotropes of Sm2Fe17X3 (a) 66 atom unit-cell (b) 22 atom primitive cell along with the crystallographic directions mapped according to the unitcell. All non equivalent crystallographic sites are also marked by the corresponding atom color. The circled red atom denotes themore » N/C atom removed for modeling a cell with N/C vacancy.« less

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