New structures of Fe3S for rare-earth-free permanent magnets

Yu, Shu; Zhao, Xin; Wu, Shunqing; Nguyen, Manh Cuong; Zhu, Zi-zhong; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1088/1361-6463/aaa58b

Title: New structures of Fe3S for rare-earth-free permanent magnets

Journal Article · Sun Feb 25 00:00:00 EST 2018 · Journal of Physics. D, Applied Physics

DOI:https://doi.org/10.1088/1361-6463/aaa58b· OSTI ID:1422768

Yu, Shu ^[1]; Zhao, Xin ^[2]; Wu, Shunqing ^[1]; Nguyen, Manh Cuong ^[2]; Zhu, Zi-zhong ^[3]; Wang, Cai-Zhuang ^[2]; Ho, Kai-Ming ^[2]

Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Xiamen Univ., Xiamen (China). Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Dept. of Physics
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Xiamen Univ., Xiamen (China). Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Dept. of Physics

We applied adaptive genetic algorithm (AGA) to search for low-energy crystal structures of Fe₃S. A number of structures with energies lower than that of the experimentally reported Pnma and I-4 structures have been obtained from our AGA searches. These low-energy structures can be classified as layer-motif and column-motif structures. In the column-motif structures, Fe atoms self-assemble into rods with bcc type of underlying lattice, which are separated by the holes terminated by S atoms. In the layer-motif structures, the bulk Fe is broken into slabs of several layers passivated by S atoms. Magnetic properties calculations showed that the column-motif structures exhibit reasonably high uniaxial magnetic anisotropy. In addition, we examined the effect of Co doping to Fe₃S and found magnetic anisotropy can be enhanced through Co doping.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; China Scholarship Council; National Science Foundation (NSF)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1422768

Report Number(s):: IS-J-9576; TRN: US1801659

Journal Information:: Journal of Physics. D, Applied Physics, Vol. 51, Issue 7; ISSN 0022-3727

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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