Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys

Zhao, Xin; Wang, Cai -Zhuang; Yao, Yongxin; Ho, Kai -Ming

doi:10.1103/PhysRevB.94.224424

Large magnetic anisotropy predicted for rare-earth-free $F e_{16 - x} C o_{x} N_{2}$ alloys

Journal Article · Fri Dec 23 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.224424· OSTI ID:1347745

Zhao, Xin ^[1]; Wang, Cai -Zhuang ^[1]; Yao, Yongxin ^[1]; Ho, Kai -Ming ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)

Structures and magnetic properties of Fe_16–xCo_xN₂ are studied using adaptive genetic algorithm and first-principles calculations. We show that substituting Fe with Co in Fe₁₆N₂ with a Co/Fe ratio ≤1 can greatly improve the magnetic anisotropy of the material. The magnetocrystalline anisotropy energy from first-principles calculations reaches 3.18 MJ/m³ (245.6 μeV per metal atom) for Fe₁₂Co₄N₂, much larger than that of Fe₁₆N₂, and is one of the largest among the reported rare-earth-free magnets. From our systematic crystal structure searches, we show that there is a structure transition from tetragonal Fe₁₆N₂ to cubic Co₁₆N₂ in Fe_16–xCo_xN₂ as the Co concentration increases, which can be well explained by electron counting analysis. As a result, different magnetic properties between the Fe-rich (x ≤ 8) and Co-rich (x > 8) Fe_16–xCo_xN₂ is closely related to the structural transition.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1347745

Alternate ID(s):: OSTI ID: 1337439

Report Number(s):: IS-J--9202

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 22 Vol. 94; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (30)

Low-temperature extension of the lehrer diagram and the iron-nitrogen phase diagram van Voorthuysen, E. H. Du Marchie; Boerma, D. O.; Chechenin, N. C. Metallurgical and Materials Transactions A, Vol. 33, Issue 8 https://doi.org/10.1007/s11661-002-0380-2	journal	August 2002
Magnetism of α′-FeN alloys and α″-(Fe₁₆N₂) Fe nitrides Huang, M. Q.; Wallace, W. E.; Simizu, S. Journal of Magnetism and Magnetic Materials, Vol. 135, Issue 2, p. 226-230 https://doi.org/10.1016/0304-8853(94)90350-6	journal	July 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Magnetic properties of core–shell type nanoparticles Kita, Eiji; Shibata, K.; Yanagihara, H. Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2, p. 2411-2413 https://doi.org/10.1016/j.jmmm.2006.10.1009	journal	March 2007
Magnetocrystalline anisotropy energies of Fe₁₆N₂ and Fe₁₆C₂ Uchida, S.; Kawakatsu, T.; Sekine, A. Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2, p. 1796-1798 https://doi.org/10.1016/j.jmmm.2006.10.708	journal	March 2007
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
New Magnetic Material Having Ultrahigh Magnetic Moment Kim, T. K.; Takahashi, M. Applied Physics Letters, Vol. 20, Issue 12, p. 492-494 https://doi.org/10.1063/1.1654030	journal	June 1972
Giant magnetic moment and other magnetic properties of epitaxially grown Fe₁₆N₂ single‐crystal films (invited) Sugita, Y.; Mitsuoka, K.; Komuro, M. Journal of Applied Physics, Vol. 70, Issue 10, p. 5977-5982 https://doi.org/10.1063/1.350067	journal	November 1991
Synthesis and properties of α″‐Fe₁₆N₂ in magnetic particles Bao, Xiaohua; Metzger, Robert M.; Carbucicchio, Massimo Journal of Applied Physics, Vol. 75, Issue 10, p. 5870-5872 https://doi.org/10.1063/1.356988	journal	May 1994
Formation of iron nitride thin films with Al and Ti additives Gupta, Rachana; Tayal, Akhil; Amir, S. M. Journal of Applied Physics, Vol. 111, Issue 10 https://doi.org/10.1063/1.4718579	journal	May 2012
DFT calculation and experimental investigation of Mn doping effect in Fe ₁₆ N ₂ Jiang, Yanfeng; Himmetoglu, Burak; Cococcioni, Matteo AIP Advances, Vol. 6, Issue 5 https://doi.org/10.1063/1.4943059	journal	May 2016
The effect of Ti addition on the thermal stability of Wang, H. Y.; Jiang, E. Y.; Bai, H. L. Journal of Physics D: Applied Physics, Vol. 30, Issue 21 https://doi.org/10.1088/0022-3727/30/21/005	journal	November 1997
An adaptive genetic algorithm for crystal structure prediction Wu, S. Q.; Ji, M.; Wang, C. Z. Journal of Physics: Condensed Matter, Vol. 26, Issue 3 https://doi.org/10.1088/0953-8984/26/3/035402	journal	December 2013
Theory of giant saturation magnetization in α″-Fe ₁₆ N ₂ : role of partial localization in ferromagnetism of 3d transition metals Ji, N.; Liu, X.; Wang, J-P New Journal of Physics, Vol. 12, Issue 6 https://doi.org/10.1088/1367-2630/12/6/063032	journal	June 2010
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals Daw, Murray S.; Baskes, M. I. Physical Review B, Vol. 29, Issue 12 https://doi.org/10.1103/PhysRevB.29.6443	journal	June 1984
Tight-binding total-energy method for transition and noble metals Cohen, Ronald E.; Mehl, Michael J.; Papaconstantopoulos, Dimitrios A. Physical Review B, Vol. 50, Issue 19 https://doi.org/10.1103/PhysRevB.50.14694	journal	November 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Ab initio studies of magnetic properties of cobalt and tetracobalt nitride Co 4 N Matar, S. F.; Houari, A.; Belkhir, M. A. Physical Review B, Vol. 75, Issue 24 https://doi.org/10.1103/PhysRevB.75.245109	journal	June 2007
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Perpendicular magnetic anisotropy and high spin-polarization ratio in epitaxial Fe-N thin films Ji, Nian; Osofsky, M. S.; Lauter, Valeria Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.245310	journal	December 2011
Theoretical investigation into the possibility of very large moments in Fe 16 N 2 Sims, H.; Butler, W. H.; Richter, M. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174422	journal	November 2012
Effects of alloying and strain on the magnetic properties of Fe 16 N 2 Ke, Liqin; Belashchenko, Kirill D.; van Schilfgaarde, Mark Physical Review B, Vol. 88, Issue 2 https://doi.org/10.1103/PhysRevB.88.024404	journal	July 2013
Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm Zhao, X.; Nguyen, M. C.; Zhang, W. Y. Physical Review Letters, Vol. 112, Issue 4 https://doi.org/10.1103/PhysRevLett.112.045502	journal	January 2014
Molecular Geometry Optimization with a Genetic Algorithm Deaven, D. M.; Ho, K. M. Physical Review Letters, Vol. 75, Issue 2 https://doi.org/10.1103/PhysRevLett.75.288	journal	July 1995
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Perpendicular uniaxial magnetic anisotropy of Fe₁₆N₂[001] single crystal films grown by molecular beam epitaxy Takahashi, H.; Igarashi, M.; Kaneko, A. IEEE Transactions on Magnetics, Vol. 35, Issue 5, p. 2982-2984 https://doi.org/10.1109/20.801054	journal	January 1999
Practical Aspects of Modern and Future Permanent Magnets McCallum, R. W.; Lewis, L.; Skomski, R. Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113457	journal	July 2014
The Effect of Zn²⁺ Substitution on Magnetic Properties of Z-Type Hexaferrite Sr₃Co₂Fe₂₄O₄₁ [Zn²⁺掺杂Sr₃Co₂Fe₂₄O₄₁六角铁氧体的磁性质研究] 姜, 晨 Applied Physics, Vol. 04, Issue 03 https://doi.org/10.12677/APP.2014.43003	journal	January 2014
Formation of iron nitride thin films with Al and Ti additives Gupta, Rachana; Tayal, Akhil; Gupta, Mukul arXiv https://doi.org/10.48550/arxiv.1109.2725	text	January 2011

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X-ray absorption spectroscopy study of cobalt mononitride thin films Gupta, Mukul; Kumar, Yogesh; Tayal, Akhil SN Applied Sciences, Vol. 2, Issue 1 https://doi.org/10.1007/s42452-019-1808-2	journal	December 2019
Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations Yang, Zejin; Wu, Shunqing; Zhao, Xin Journal of Applied Physics, Vol. 124, Issue 7 https://doi.org/10.1063/1.5036992	journal	August 2018
Prediction of improved magnetization and stability in Fe ₁₆ N ₂ through alloying Szymanski, N. J.; Adhikari, V.; Willard, M. A. Journal of Applied Physics, Vol. 126, Issue 9 https://doi.org/10.1063/1.5109571	journal	September 2019
Exploring new phases of Fe _{3− x} Co _x C for rare-earth-free magnets Wu, S. Q.; Balamurugan, B.; Zhao, X. Journal of Physics D: Applied Physics, Vol. 50, Issue 21 https://doi.org/10.1088/1361-6463/aa6b85	journal	May 2017
New structures of Fe ₃ S for rare-earth-free permanent magnets Yu, Shu; Zhao, Xin; Wu, Shunqing Journal of Physics D: Applied Physics, Vol. 51, Issue 7 https://doi.org/10.1088/1361-6463/aaa58b	journal	January 2018
Structures, phase transitions, and magnetic properties of C o 3 Si from first-principles calculations Zhao, Xin; Yu, Shu; Wu, Shunqing Physical Review B, Vol. 96, Issue 2 https://doi.org/10.1103/physrevb.96.024422	journal	July 2017
Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations Yang, Zejin; Wu, Shunqing; Zhao, Xin arXiv https://doi.org/10.48550/arxiv.1801.01004	text	January 2018

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