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

Abstract

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.

Authors:

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)

Publication Date:: Wed Aug 15 00:00:00 EDT 2018

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1477239

Alternate Identifier(s):: OSTI ID: 1464664

Report Number(s):: IS-J-9758
Journal ID: ISSN 0021-8979

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 124; Journal Issue: 7; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Yang, Zejin, Wu, Shunqing, Zhao, Xin, Nguyen, Manh Cuong, Yu, Shu, Wen, Tongqi, Tang, Ling, Li, Fuxiang, Ho, Kai-Ming, and Wang, Cai-Zhuang. Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5036992.

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                    Yang, Zejin, Wu, Shunqing, Zhao, Xin, Nguyen, Manh Cuong, Yu, Shu, Wen, Tongqi, Tang, Ling, Li, Fuxiang, Ho, Kai-Ming, & Wang, Cai-Zhuang. Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations.  United States.  https://doi.org/10.1063/1.5036992

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                    Yang, Zejin, Wu, Shunqing, Zhao, Xin, Nguyen, Manh Cuong, Yu, Shu, Wen, Tongqi, Tang, Ling, Li, Fuxiang, Ho, Kai-Ming, and Wang, Cai-Zhuang. Wed .  
"Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations".  United States.  https://doi.org/10.1063/1.5036992.  https://www.osti.gov/servlets/purl/1477239.

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@article{osti_1477239,

  title        = {Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations},

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

  abstractNote = {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.},

  doi          = {10.1063/1.5036992},

  journal      = {Journal of Applied Physics},

  number       = 7,

  volume       = 124,

  place        = {United States},

  year         = {Wed Aug 15 00:00:00 EDT 2018},

  month        = {Wed Aug 15 00:00:00 EDT 2018}

}

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

Abstract

Citation Formats

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Soft magnetism of Fe–Co–N thin films with a Permalloy underlayer
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