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Cerium as a Possible Stabilizer of ThMn 12-Type Iron-Based Compounds: A First-Principles Study

14 Pages Posted: 9 Sep 2019 First Look: Under Review

See all articles by Yosuke Harashima

Yosuke Harashima

National Institute of Advanced Industrial Science and Technology (AIST) - Research Center for Computational Design of Advanced Functional Materials; National Institute for Materials Science - Elements Strategy Initiative Center for Magnetic Materials (ESICMM); Nagoya University - Institute of Materials and Systems for Sustainability

Taro Fukazawa

National Institute of Advanced Industrial Science and Technology (AIST) - Research Center for Computational Design of Advanced Functional Materials; National Institute for Materials Science - Elements Strategy Initiative Center for Magnetic Materials (ESICMM)

Takashi Miyake

National Institute of Advanced Industrial Science and Technology (AIST) - Research Center for Computational Design of Advanced Functional Materials; National Institute for Materials Science - Elements Strategy Initiative Center for Magnetic Materials (ESICMM)

Abstract

The structural stability of CeFe12 is investigated by using first-principles calculation. The formation energies of CeFe12 relative to the Ce2Fe17 + Fe phase and to the CeFe2 + Fe phase are calculated with the assumptions of trivalency and tetravalency for Ce. We compare them with corresponding results for Nd, Sm, and Zr. Our results suggest that the tetravalent Ce is a promising stabilizer of the ThMn12 structure. We also show that the stabilizing effect depends as much on the valency as on the size of R (rare-earth) element by investigating RFe12 where R is assumed to have a hypothetical valency.

Keywords: Permanent magnet, Rare earth, ThMn12 structure, First-principle calculation

Suggested Citation

Harashima, Yosuke and Fukazawa, Taro and Miyake, Takashi, Cerium as a Possible Stabilizer of ThMn 12-Type Iron-Based Compounds: A First-Principles Study. Available at SSRN: https://ssrn.com/abstract=3446974

Yosuke Harashima (Contact Author)

National Institute of Advanced Industrial Science and Technology (AIST) - Research Center for Computational Design of Advanced Functional Materials ( email )

Japan

National Institute for Materials Science - Elements Strategy Initiative Center for Magnetic Materials (ESICMM) ( email )

Tsukuba
Japan

Nagoya University - Institute of Materials and Systems for Sustainability ( email )

Nagoya-City, 464-8603
Japan

Taro Fukazawa

National Institute of Advanced Industrial Science and Technology (AIST) - Research Center for Computational Design of Advanced Functional Materials

Japan

National Institute for Materials Science - Elements Strategy Initiative Center for Magnetic Materials (ESICMM)

Tsukuba
Japan

Takashi Miyake

National Institute of Advanced Industrial Science and Technology (AIST) - Research Center for Computational Design of Advanced Functional Materials

Japan

National Institute for Materials Science - Elements Strategy Initiative Center for Magnetic Materials (ESICMM)

Tsukuba
Japan

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