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This content will become publicly available on February 25, 2019

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

We applied adaptive genetic algorithm (AGA) to search for low-energy crystal structures of Fe 3S. 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 Fe 3S and found magnetic anisotropy can be enhanced through Co doping.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [3] ;  [2] ;  [2]
  1. 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
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  3. Xiamen Univ., Xiamen (China). Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Dept. of Physics
Publication Date:
Report Number(s):
IS-J-9576
Journal ID: ISSN 0022-3727; TRN: US1801659
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. D, Applied Physics
Additional Journal Information:
Journal Volume: 51; Journal Issue: 7; Journal ID: ISSN 0022-3727
Publisher:
IOP Publishing
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; China Scholarship Council; National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; structure prediction; magnetic properties; rare-earth free; first-principles calculation
OSTI Identifier:
1422768