Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

Yang, Zejin; Wu, Shunqing; Zhao, Xin; Nguyen, Manh Cuong; Yu, Shu; Wen, Tongqi; Tang, Ling; Li, Fuxiang; Ho, Kai-Ming; Wang, Cai-Zhuang

doi:10.1063/1.5036992

Title: Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

Journal Article · Wed Aug 15 00:00:00 EDT 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5036992· OSTI ID:1477239

Yang, Zejin ^[1]; Wu, Shunqing ^[2];

^[3];

^[3]; Yu, Shu ^[2];

^[4]; Tang, Ling ^[1];

^[5]; Ho, Kai-Ming ^[3]; Wang, Cai-Zhuang ^[3]

Ames Lab. and Iowa State Univ., Ames, IA (United States); Zhejiang Univ. of Technology, Hangzhou (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Xiamen Univ. (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Northwestern Polytechnical Univ., Xi'an (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Renmin Univ. of China, Beijing (China)

We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies within 50 meV/atom (11 of them are within 20 meV) above the convex hull formed by experimentally known stable structures are predicted. Magnetic properties of these low-energy structures are investigated. Some of these structures can be promising candidates for rare-earth-free permanent magnet.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1477239

Alternate ID(s):: OSTI ID: 1464664

Report Number(s):: IS-J-9758

Journal Information:: Journal of Applied Physics, Vol. 124, Issue 7; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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