skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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 Lab., 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:
Journal Article: 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. https://doi.org/10.1103/PhysRevB.94.224424
Zhao, Xin, Wang, Cai -Zhuang, Yao, Yongxin, and Ho, Kai -Ming. 2016. "Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys". United States. https://doi.org/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},
url = {https://www.osti.gov/biblio/1347745}, journal = {Physical Review B},
issn = {2469-9950},
number = 22,
volume = 94,
place = {United States},
year = {Fri Dec 23 00:00:00 EST 2016},
month = {Fri Dec 23 00:00:00 EST 2016}
}

Journal Article:

Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science

Save / Share:

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


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


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


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


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


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


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


New Magnetic Material Having Ultrahigh Magnetic Moment
journal, June 1972


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


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


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


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


Magnetocrystalline anisotropy energies of Fe16N2 and Fe16C2
journal, March 2007


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


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


High-resolution X-ray luminescence extension imaging
journal, February 2021


Formation of iron nitride thin films with Al and Ti additives
text, January 2011


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


X-ray absorption spectroscopy study of cobalt mononitride thin films
journal, December 2019


Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations
journal, August 2018


Prediction of improved magnetization and stability in Fe 16 N 2 through alloying
journal, September 2019


Exploring new phases of Fe 3− x Co x C for rare-earth-free magnets
journal, May 2017


New structures of Fe 3 S for rare-earth-free permanent magnets
journal, January 2018