Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds

Jie Zhang; Manh Cuong Nguyen; Balamurugan Balasubramanian; Bhaskar Das; David J. Sellmyer; Zhi Zeng; Kai Ming Ho; Cai Zhuang Wang

doi:10.1088/0022-3727/49/17/175002

Crystal structure and magnetic properties of new Fe₃Co₃X₂ (X = Ti, Nb) intermetallic compounds

Jie Zhang, Manh Cuong Nguyen, Balamurugan Balasubramanian, Bhaskar Das, David J. Sellmyer, Zhi Zeng, Kai Ming Ho, Cai Zhuang Wang

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

The structure and magnetic properties of new magnetic Fe₃Co₃X₂ (X = Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe₃Co₃Ti₂ and Fe₃Co₃Nb₂. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.

Original language	English (US)
Article number	175002
Journal	Journal of Physics D: Applied Physics
Volume	49
Issue number	17
DOIs	https://doi.org/10.1088/0022-3727/49/17/175002
State	Published - Mar 29 2016

Keywords

genetic algorithm: first-principles calculations
magnetocrystalline anisotropy energy
rare-earth free magnetic materials
x-ray diffraction

ASJC Scopus subject areas

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

Access to Document

10.1088/0022-3727/49/17/175002

Cite this

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title = "Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds",

abstract = "The structure and magnetic properties of new magnetic Fe3Co3X2 (X = Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe3Co3Ti2 and Fe3Co3Nb2. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.",

keywords = "genetic algorithm: first-principles calculations, magnetocrystalline anisotropy energy, rare-earth free magnetic materials, x-ray diffraction",

author = "Jie Zhang and Nguyen, {Manh Cuong} and Balamurugan Balasubramanian and Bhaskar Das and Sellmyer, {David J.} and Zhi Zeng and Ho, {Kai Ming} and Wang, {Cai Zhuang}",

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T1 - Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds

AU - Zhang, Jie

AU - Nguyen, Manh Cuong

AU - Balasubramanian, Balamurugan

AU - Das, Bhaskar

AU - Sellmyer, David J.

AU - Zeng, Zhi

AU - Ho, Kai Ming

AU - Wang, Cai Zhuang

PY - 2016/3/29

Y1 - 2016/3/29

N2 - The structure and magnetic properties of new magnetic Fe3Co3X2 (X = Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe3Co3Ti2 and Fe3Co3Nb2. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.

AB - The structure and magnetic properties of new magnetic Fe3Co3X2 (X = Ti, Nb) compounds are studied by genetic algorithm, first-principles density functional theory (DFT) calculations, and experiments. The atomic structure of a hexagonal structure with P-6m2 symmetry is determined. The simulated x-ray diffraction (XRD) spectra of the P-6m2 structures agree well with experimental XRD data for both Fe3Co3Ti2 and Fe3Co3Nb2. The magnetic properties of these structures as well as the effect of the disorder of Fe and Co on their magnetic properties are also investigated. The magnetocrystalline anisotropy energy is found to be very sensitive to the occupancy disorder between Fe and Co.

KW - genetic algorithm: first-principles calculations

KW - magnetocrystalline anisotropy energy

KW - rare-earth free magnetic materials

KW - x-ray diffraction

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