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Title: Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping

Magnetic materials with excellent performances are desired for functional applications. Based on the high-entropy effect, a system of CoFeMnNiX (X = Al, Cr, Ga, and Sn) magnetic alloys are designed and investigated. The dramatic change in phase structures from face-centered-cubic (FCC) to ordered body-centered-cubic (BCC) phases, caused by adding Al, Ga, and Sn in CoFeMnNiX alloys, originates from the potent short-range chemical order in the liquid state predicted by ab initio molecular dynamics (AIMD) simulations. This phase transition leads to the significant enhancement of the saturation magnetization (M s), e.g., the CoFeMnNiAl alloy has M s of 147.86 Am 2/kg. In conclusion, first-principles density functional theory (DFT) calculations on the electronic and magnetic structures reveal that the anti-ferromagnetism of Mn atoms in CoFeMnNi is suppressed especially in the CoFeMnNiAl HEA because Al changes the Fermi level and itinerant electron-spin coupling that lead to ferromagnetism.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [6] ;  [6] ;  [7] ;  [8]
  1. Univ. of Science and Technology, Beijing (China). State Key Lab. for Advanced Metals and Materials; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
  2. National Energy Technology Lab. (NETL), Albany, OR (United States); AECOM, Albany, OR (United States)
  3. Tennessee State Univ., Nashville, TN (United States). Dept. of Physics and Mathematics
  4. Univ. of Science and Technology, Beijing (China). State Key Lab. for Advanced Metals and Materials; Univ. of Science and Technology, Beijing (China). State Key Lab. of Advanced Metallurgy
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  6. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
  7. National Energy Technology Lab. (NETL), Albany, OR (United States)
  8. Univ. of Science and Technology, Beijing (China). State Key Lab. for Advanced Metals and Materials
Publication Date:
Grant/Contract Number:
FE0004000; FE0008855; FE0011194; FE0024054; FE0011549; FE-0008855; FE-0011194; FE-0024054
Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 130; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; High entropy alloy; Phase formation; Magnetic behavior; AIMD simulation; DFT calculation
OSTI Identifier:
1393391
Alternate Identifier(s):
OSTI ID: 1398625