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

Journal Article · 28 April 2016 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2016.04.016 · OSTI ID:1254316

Zhou, S. H. ^[1]; Liu, C. ^[2]; Yao, Y. X. ^[3]; Du, Y. ^[4]; Zhang, L. J. ^[4]; Wang, C. -Z. ^[3]; Ho, K. -M. ^[3]; Kramer, M. J. ^[3]

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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)

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.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE; USDOE Advanced Research Projects Agency - Energy (ARPA-E); USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-07CH11358
• OSTI ID: 1254316
• Report Number(s): IS-J--8977; PII: S0927025616301756
• Journal Information: Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: C Vol. 120; ISSN 0927-0256
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English