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 HarashimaNational 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
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)
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:
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
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