Effect of charge redistribution factor on stacking-fault energies of Mg-based binary alloys

The energies of deformation fault (I2) and twin-like fault (T2) of thirteen binary Mg alloys were studied using density functional theory. It is shown that the faulted regions are energetically favorable for solute segregation, and the reduction of stacking-fault energy (SFE) was caused by charge re...

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Bibliographic Details
Published in:Scripta materialia 2016-02, Vol.112, p.101-105
Main Authors: Wu, Y.F., Li, S., Ding, Z.G., Liu, W., Zhao, Y.H., Zhu, Y.T.
Format: Article
Language:English
Subjects:
Binary alloys
Charge
Charge redistribution factor
Density functional theory
Energy use
First-principles calculations
Geological faults
Magnesium alloys
Magnesium base alloys
Mathematical analysis
Mathematical models
Stacking-fault energies
Suzuki segregation
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Summary:The energies of deformation fault (I2) and twin-like fault (T2) of thirteen binary Mg alloys were studied using density functional theory. It is shown that the faulted regions are energetically favorable for solute segregation, and the reduction of stacking-fault energy (SFE) was caused by charge redistribution. We define a charge redistribution factor, F, to quantify the solute-induced charge redistribution. An analytical model was established to calculate SFE from F. [Display omitted]
ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2015.09.023