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

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:
 [1] ;  [2] ; ORCiD logo [3] ; ORCiD logo [3] ;  [2] ; ORCiD logo [4] ;  [1] ; ORCiD logo [5] ;  [3] ;  [3]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States); Zhejiang Univ. of Technology, Hangzhou (China)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States); Xiamen Univ. (China)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States); Northwestern Polytechnical Univ., Xi'an (China)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States); Renmin Univ. of China, Beijing (China)
Publication Date:
Report Number(s):
IS-J-9758
Journal ID: ISSN 0021-8979
Grant/Contract Number:
AC02-07CH11358
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)
Research Org:
Ames Lab., Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1477239
Alternate Identifier(s):
OSTI ID: 1464664

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., Web. doi:10.1063/1.5036992.
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. doi:10.1063/1.5036992.
Yang, Zejin, Wu, Shunqing, Zhao, Xin, Nguyen, Manh Cuong, Yu, Shu, Wen, Tongqi, Tang, Ling, Li, Fuxiang, Ho, Kai-Ming, and Wang, Cai-Zhuang. 2018. "Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations". United States. doi:10.1063/1.5036992.
@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 = {2018},
month = {8}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999