Effect of charge redistribution factor on stacking-fault energies of Mg-based binary alloys. (February 2016)

• Record Type: Journal Article
• Authors: Wu, Y.F.; Li, S.; Ding, Z.G.; Liu, W.; Zhao, Y.H.; Zhu, Y.T.
• Is Part Of: Scripta materialia. Volume 112(2016)
• Page Start: 101
• Page End: 105
• Publication Date: 2016-02
• Subjects: Magnesium alloys -- First-principles calculations -- Stacking-fault energies -- Suzuki segregation -- Charge redistribution factor; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2015.09.023
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: 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. Graphical abstract: