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

TitleMagnetic BiMn-alpha phase synthesis prediction: First-principles calculation, thermodynamic modeling and nonequilibrium chemical partitioning
Publication TypeJournal Article
Year of Publication2016
AuthorsZhou, SH, Liu, C, Yao, YX, Du, Y, Zhang, LJ, Wang, CZ, Ho, KM, Kramer, MJ
JournalComputational Materials Science
Volume120
Pagination117-126
Date Published07
Type of ArticleArticle
ISBN Number0927-0256
Accession NumberWOS:000376467100015
KeywordsChemical, Composition far from equilibrium, diagram, electronic-structure, field, First-principles calculation, full-potential calculations, generalized gradient approximation, Hard magnetic MnBi, Hubbard U correction, low-temperature, manganese, Materials Science, mnbi intermetallic compound, partitioning, phase, quasi-random structures, system
Abstract

BiMn-alpha is promising permanent magnet. Due to its peritectic formation feature, there is a synthetic challenge to produce single BiMn-alpha 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-alpha compound in a congruent manner by rapid solidification. The external magnetic field enhances the stability of the BiMn-alpha phase. The compositions of the initial compounds from these highly driven liquids can be far from equilibrium. (C) 2016 Elsevier B.V. All rights reserved.

DOI10.1016/j.commatsci.2016.04.016
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ARPA-E PNNL

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Structures and Dynamics

Short TitleComput. Mater. Sci.
Alternate JournalComput. Mater. Sci.