Exploring new phases of Fe3-xCoxC for rare-earth-free magnets

S. Q. Wu, B. Balamurugan, X. Zhao, S. Yu, Manh Cuong Nguyen, Y. Sun, S. R. Valloppilly, D. J. Sellmyer, K. M. Ho, C. Z. Wang

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Structures, magnetic moments, and magnetocrystalline anisotropy energies of the Fe3-xCoxC intermetallic compounds are systematically investigated using adaptive genetic algorithm (AGA) crystal-structure predictions and first-principles calculations. Besides reproducing the known cementite (Pnma) structure of Fe3C, i.e. x = 0, the AGA searches also capture several new metastable phases within the room-temperature range. In particular, a bainite (P6322) structure exhibits the largest magnetic moment among all low-energy structures, and its energy is only 4 meV/atom higher than the cementite (Pnma) phase. The atomic structure of the Pnma Fe2CoC phase, i.e. x = 1, is also identified, and the calculated x-ray diffraction spectrum, magnetocrystalline anisotropy energy, and saturation magnetization based on the structure from our theoretical study are in good agreement with experiment.

Original languageEnglish (US)
Article number215005
JournalJournal of Physics D: Applied Physics
Volume50
Issue number21
DOIs
StatePublished - May 9 2017

Fingerprint

Magnetocrystalline anisotropy
Adaptive algorithms
Magnetic moments
Rare earths
Magnets
magnets
rare earth elements
Genetic algorithms
cementite
Metastable phases
Bainite
Saturation magnetization
genetic algorithms
Intermetallics
Diffraction
magnetic moments
Crystal structure
X rays
bainite
Atoms

Keywords

  • first-principles calculation
  • magnetic properties
  • rare-earth free
  • structure prediction

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Acoustics and Ultrasonics
  • Surfaces, Coatings and Films

Cite this

Wu, S. Q., Balamurugan, B., Zhao, X., Yu, S., Nguyen, M. C., Sun, Y., ... Wang, C. Z. (2017). Exploring new phases of Fe3-xCoxC for rare-earth-free magnets. Journal of Physics D: Applied Physics, 50(21), [215005]. https://doi.org/10.1088/1361-6463/aa6b85

Exploring new phases of Fe3-xCoxC for rare-earth-free magnets. / Wu, S. Q.; Balamurugan, B.; Zhao, X.; Yu, S.; Nguyen, Manh Cuong; Sun, Y.; Valloppilly, S. R.; Sellmyer, D. J.; Ho, K. M.; Wang, C. Z.

In: Journal of Physics D: Applied Physics, Vol. 50, No. 21, 215005, 09.05.2017.

Research output: Contribution to journalArticle

Wu, SQ, Balamurugan, B, Zhao, X, Yu, S, Nguyen, MC, Sun, Y, Valloppilly, SR, Sellmyer, DJ, Ho, KM & Wang, CZ 2017, 'Exploring new phases of Fe3-xCoxC for rare-earth-free magnets', Journal of Physics D: Applied Physics, vol. 50, no. 21, 215005. https://doi.org/10.1088/1361-6463/aa6b85
Wu, S. Q. ; Balamurugan, B. ; Zhao, X. ; Yu, S. ; Nguyen, Manh Cuong ; Sun, Y. ; Valloppilly, S. R. ; Sellmyer, D. J. ; Ho, K. M. ; Wang, C. Z. / Exploring new phases of Fe3-xCoxC for rare-earth-free magnets. In: Journal of Physics D: Applied Physics. 2017 ; Vol. 50, No. 21.
@article{39173b13daac4c7e990c1dc8ed69fd87,
title = "Exploring new phases of Fe3-xCoxC for rare-earth-free magnets",
abstract = "Structures, magnetic moments, and magnetocrystalline anisotropy energies of the Fe3-xCoxC intermetallic compounds are systematically investigated using adaptive genetic algorithm (AGA) crystal-structure predictions and first-principles calculations. Besides reproducing the known cementite (Pnma) structure of Fe3C, i.e. x = 0, the AGA searches also capture several new metastable phases within the room-temperature range. In particular, a bainite (P6322) structure exhibits the largest magnetic moment among all low-energy structures, and its energy is only 4 meV/atom higher than the cementite (Pnma) phase. The atomic structure of the Pnma Fe2CoC phase, i.e. x = 1, is also identified, and the calculated x-ray diffraction spectrum, magnetocrystalline anisotropy energy, and saturation magnetization based on the structure from our theoretical study are in good agreement with experiment.",
keywords = "first-principles calculation, magnetic properties, rare-earth free, structure prediction",
author = "Wu, {S. Q.} and B. Balamurugan and X. Zhao and S. Yu and Nguyen, {Manh Cuong} and Y. Sun and Valloppilly, {S. R.} and Sellmyer, {D. J.} and Ho, {K. M.} and Wang, {C. Z.}",
year = "2017",
month = "5",
day = "9",
doi = "10.1088/1361-6463/aa6b85",
language = "English (US)",
volume = "50",
journal = "Journal Physics D: Applied Physics",
issn = "0022-3727",
publisher = "IOP Publishing Ltd.",
number = "21",

}

TY - JOUR

T1 - Exploring new phases of Fe3-xCoxC for rare-earth-free magnets

AU - Wu, S. Q.

AU - Balamurugan, B.

AU - Zhao, X.

AU - Yu, S.

AU - Nguyen, Manh Cuong

AU - Sun, Y.

AU - Valloppilly, S. R.

AU - Sellmyer, D. J.

AU - Ho, K. M.

AU - Wang, C. Z.

PY - 2017/5/9

Y1 - 2017/5/9

N2 - Structures, magnetic moments, and magnetocrystalline anisotropy energies of the Fe3-xCoxC intermetallic compounds are systematically investigated using adaptive genetic algorithm (AGA) crystal-structure predictions and first-principles calculations. Besides reproducing the known cementite (Pnma) structure of Fe3C, i.e. x = 0, the AGA searches also capture several new metastable phases within the room-temperature range. In particular, a bainite (P6322) structure exhibits the largest magnetic moment among all low-energy structures, and its energy is only 4 meV/atom higher than the cementite (Pnma) phase. The atomic structure of the Pnma Fe2CoC phase, i.e. x = 1, is also identified, and the calculated x-ray diffraction spectrum, magnetocrystalline anisotropy energy, and saturation magnetization based on the structure from our theoretical study are in good agreement with experiment.

AB - Structures, magnetic moments, and magnetocrystalline anisotropy energies of the Fe3-xCoxC intermetallic compounds are systematically investigated using adaptive genetic algorithm (AGA) crystal-structure predictions and first-principles calculations. Besides reproducing the known cementite (Pnma) structure of Fe3C, i.e. x = 0, the AGA searches also capture several new metastable phases within the room-temperature range. In particular, a bainite (P6322) structure exhibits the largest magnetic moment among all low-energy structures, and its energy is only 4 meV/atom higher than the cementite (Pnma) phase. The atomic structure of the Pnma Fe2CoC phase, i.e. x = 1, is also identified, and the calculated x-ray diffraction spectrum, magnetocrystalline anisotropy energy, and saturation magnetization based on the structure from our theoretical study are in good agreement with experiment.

KW - first-principles calculation

KW - magnetic properties

KW - rare-earth free

KW - structure prediction

UR - http://www.scopus.com/inward/record.url?scp=85019149081&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85019149081&partnerID=8YFLogxK

U2 - 10.1088/1361-6463/aa6b85

DO - 10.1088/1361-6463/aa6b85

M3 - Article

AN - SCOPUS:85019149081

VL - 50

JO - Journal Physics D: Applied Physics

JF - Journal Physics D: Applied Physics

SN - 0022-3727

IS - 21

M1 - 215005

ER -