You are here

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

TitleCrystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds
Publication TypeJournal Article
Year of Publication2016
AuthorsZhang, J, Nguyen, MC, Balasubramanian, B, Das, B, Sellmyer, DJ, Zeng, Z, Ho, KM, Wang, CZ
JournalJournal of Physics D-Applied Physics
Volume49
Pagination175002
Date Published05
Type of ArticleArticle
ISBN Number0022-3727
Accession NumberWOS:000374146600002
Keywordsaugmented-wave method, diffraction, energy, feco, genetic algorithm: first-principles calculations, magnetocrystalline anisotropy, physics, rare-earth free magnetic materials, x-ray
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.

DOI10.1088/0022-3727/49/17/175002
Custom 1

Not AL

Alternate JournalJ. Phys. D-Appl. Phys.