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

Computational Materials Science(2016)

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摘要
•First-principles calculations with Hubbard U correction and SQSs were employed.•Gibbs free energy function of individual phases was evaluated.•The magnetic field-T−x(Mn) dependent phase selections were predicted.•Single- or multiple-phase microstructure can be controlled by chemical partitioning.•The magnetic properties can be tailored by controlling the microstructures.
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关键词
First-principles calculation,Hubbard U correction,Chemical partitioning,Hard magnetic MnBi,Composition far from equilibrium
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