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

TitleExploring new phases of Fe3-xCoxC for rare-earth-free magnets
Publication TypeJournal Article
Year of Publication2017
AuthorsWu, SQ, Balamurugan, B, Zhao, X, Yu, S, Nguyen, MC, Sun, Y, Valloppilly, SR, Sellmyer, DJ, Ho, KM, Wang, CZ
JournalJournal of Physics D-Applied Physics
Date Published06
Type of ArticleArticle
ISBN Number0022-3727
Accession NumberWOS:000415259000002
Keywords1st principles, ab-initio data, anisotropy, cementite, effective potentials, fe3c, First-principles calculation, Magnetic properties, physics, Rare-earth free, Structure prediction

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 (P6(3)22) 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.

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