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Title: Magnetic BiMn-α phase synthesis prediction: First-principles calculation, thermodynamic modeling and nonequilibrium chemical partitioning

BiMn-α is promising permanent magnet. Due to its peritectic formation feature, there is a synthetic challenge to produce single BiMn-α phase. The objective of this study is to assess driving force for crystalline phase pathways under far-from-equilibrium conditions. First-principles calculations with Hubbard U correction are performed to provide a robust description of the thermodynamic behavior. The energetics associated with various degrees of the chemical partitioning are quantified to predict temperature, magnetic field, and time dependence of the phase selection. By assessing the phase transformation under the influence of the chemical partitioning, temperatures, and cooling rate from our calculations, we suggest that it is possible to synthesize the magnetic BiMn-α compound in a congruent manner by rapid solidification. The external magnetic field enhances the stability of the BiMn-α phase. In conclusion, the compositions of the initial compounds from these highly driven liquids can be far from equilibrium.
 [1] ;  [2] ;  [3] ;  [4] ;  [4] ;  [3] ;  [3] ;  [3]
  1. Ames Lab., Ames, IA (United States)
  2. Iowa State Univ., Ames, IA (United States)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  4. Central South Univ., Hunan (People's Republic of China)
Publication Date:
Report Number(s):
Journal ID: ISSN 0927-0256; PII: S0927025616301756
Grant/Contract Number:
AC02-07CH11358; 11/CJ000/09/03
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 120; Journal Issue: C; Journal ID: ISSN 0927-0256
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; first-principles calculation; Hubbard U correction; chemical partitioning; hard magnetic MnBi; composition far from equilibrium
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1341115