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Title: Large magnetic anisotropy predicted for rare-earth-free F e 16 - x C o x N 2 alloys

Abstract

Structures and magnetic properties of Fe16–xCoxN2 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 Fe16–xCoxN2 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) Fe16–xCoxN2 is closely related to the structural transition.

Authors:
 [1];  [1];  [1];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1347745
Alternate Identifier(s):
OSTI ID: 1337439
Report Number(s):
IS-J-9202
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1701093
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 22; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhao, Xin, Wang, Cai -Zhuang, Yao, Yongxin, and Ho, Kai -Ming. Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.224424.
Zhao, Xin, Wang, Cai -Zhuang, Yao, Yongxin, & Ho, Kai -Ming. Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys. United States. doi:10.1103/PhysRevB.94.224424.
Zhao, Xin, Wang, Cai -Zhuang, Yao, Yongxin, and Ho, Kai -Ming. Fri . "Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys". United States. doi:10.1103/PhysRevB.94.224424. https://www.osti.gov/servlets/purl/1347745.
@article{osti_1347745,
title = {Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys},
author = {Zhao, Xin and Wang, Cai -Zhuang and Yao, Yongxin and Ho, Kai -Ming},
abstractNote = {Structures and magnetic properties of Fe16–xCoxN2 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 Fe16–xCoxN2 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) Fe16–xCoxN2 is closely related to the structural transition.},
doi = {10.1103/PhysRevB.94.224424},
journal = {Physical Review B},
number = 22,
volume = 94,
place = {United States},
year = {2016},
month = {12}
}

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Works referenced in this record:

Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm
journal, January 2014


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
  • DOI: 10.1103/PhysRevLett.77.3865

Synthesis and properties of α″‐Fe16N2 in magnetic particles
journal, May 1994

  • Bao, Xiaohua; Metzger, Robert M.; Carbucicchio, Massimo
  • Journal of Applied Physics, Vol. 75, Issue 10, p. 5870-5872
  • DOI: 10.1063/1.356988

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Giant magnetic moment and other magnetic properties of epitaxially grown Fe16N2 single‐crystal films (invited)
journal, November 1991

  • Sugita, Y.; Mitsuoka, K.; Komuro, M.
  • Journal of Applied Physics, Vol. 70, Issue 10, p. 5977-5982
  • DOI: 10.1063/1.350067

The effect of Ti addition on the thermal stability of
journal, November 1997


Perpendicular magnetic anisotropy and high spin-polarization ratio in epitaxial Fe-N thin films
journal, December 2011


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Effects of alloying and strain on the magnetic properties of Fe 16 N 2
journal, July 2013


Formation of iron nitride thin films with Al and Ti additives
journal, May 2012

  • Gupta, Rachana; Tayal, Akhil; Amir, S. M.
  • Journal of Applied Physics, Vol. 111, Issue 10
  • DOI: 10.1063/1.4718579

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984


Practical Aspects of Modern and Future Permanent Magnets
journal, July 2014


DFT calculation and experimental investigation of Mn doping effect in Fe 16 N 2
journal, May 2016

  • Jiang, Yanfeng; Himmetoglu, Burak; Cococcioni, Matteo
  • AIP Advances, Vol. 6, Issue 5
  • DOI: 10.1063/1.4943059

New Magnetic Material Having Ultrahigh Magnetic Moment
journal, June 1972

  • Kim, T. K.; Takahashi, M.
  • Applied Physics Letters, Vol. 20, Issue 12, p. 492-494
  • DOI: 10.1063/1.1654030

Molecular Geometry Optimization with a Genetic Algorithm
journal, July 1995


Theoretical investigation into the possibility of very large moments in Fe 16 N 2
journal, November 2012


Magnetic properties of core–shell type nanoparticles
journal, March 2007

  • Kita, Eiji; Shibata, K.; Yanagihara, H.
  • Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2, p. 2411-2413
  • DOI: 10.1016/j.jmmm.2006.10.1009

Magnetism of α′-FeN alloys and α″-(Fe16N2) Fe nitrides
journal, July 1994

  • Huang, M. Q.; Wallace, W. E.; Simizu, S.
  • Journal of Magnetism and Magnetic Materials, Vol. 135, Issue 2, p. 226-230
  • DOI: 10.1016/0304-8853(94)90350-6

Perpendicular uniaxial magnetic anisotropy of Fe16N2[001] single crystal films grown by molecular beam epitaxy
journal, January 1999

  • Takahashi, H.; Igarashi, M.; Kaneko, A.
  • IEEE Transactions on Magnetics, Vol. 35, Issue 5, p. 2982-2984
  • DOI: 10.1109/20.801054

Low-temperature extension of the lehrer diagram and the iron-nitrogen phase diagram
journal, August 2002

  • van Voorthuysen, E. H. Du Marchie; Boerma, D. O.; Chechenin, N. C.
  • Metallurgical and Materials Transactions A, Vol. 33, Issue 8
  • DOI: 10.1007/s11661-002-0380-2

Magnetocrystalline anisotropy energies of Fe16N2 and Fe16C2
journal, March 2007

  • Uchida, S.; Kawakatsu, T.; Sekine, A.
  • Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2, p. 1796-1798
  • DOI: 10.1016/j.jmmm.2006.10.708

An adaptive genetic algorithm for crystal structure prediction
journal, December 2013


First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Ab initio studies of magnetic properties of cobalt and tetracobalt nitride Co 4 N
journal, June 2007


    Works referencing / citing this record:

    Heavy‐Metal‐Free, Low‐Damping, and Non‐Interface Perpendicular Fe 16 N 2 Thin Film and Magnetoresistance Device
    journal, March 2019

    • Li, Xuan; Yang, Meiyin; Jamali, Mahdi
    • physica status solidi (RRL) – Rapid Research Letters, Vol. 13, Issue 7
    • DOI: 10.1002/pssr.201900089

    Heavy‐Metal‐Free, Low‐Damping, and Non‐Interface Perpendicular Fe 16 N 2 Thin Film and Magnetoresistance Device
    journal, March 2019

    • Li, Xuan; Yang, Meiyin; Jamali, Mahdi
    • physica status solidi (RRL) – Rapid Research Letters, Vol. 13, Issue 7
    • DOI: 10.1002/pssr.201900089