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

Y.F. Wu; S. Li; Z.G. Ding; W. Liu; Y.H. Zhao; Y.T. Zhu

doi:10.1016/j.scriptamat.2015.09.023

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

Y.F. Wu, S. Li^*, Z.G. Ding, W. Liu, Y.H. Zhao, Y.T. Zhu^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

54 Citations (Scopus)

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.

Original language	English
Pages (from-to)	101-105
Journal	Scripta Materialia
Volume	112
Online published	27 Sept 2015
DOIs	https://doi.org/10.1016/j.scriptamat.2015.09.023
Publication status	Published - Feb 2016
Externally published	Yes

Research Keywords

Charge redistribution factor
First-principles calculations
Magnesium alloys
Stacking-fault energies
Suzuki segregation

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10.1016/j.scriptamat.2015.09.023

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title = "Effect of charge redistribution factor on stacking-fault energies of Mg-based binary alloys",

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.",

keywords = "Charge redistribution factor, First-principles calculations, Magnesium alloys, Stacking-fault energies, Suzuki segregation, Charge redistribution factor, First-principles calculations, Magnesium alloys, Stacking-fault energies, Suzuki segregation, Charge redistribution factor, First-principles calculations, Magnesium alloys, Stacking-fault energies, Suzuki segregation",

author = "Y.F. Wu and S. Li and Z.G. Ding and W. Liu and Y.H. Zhao and Y.T. Zhu",

year = "2016",

month = feb,

doi = "10.1016/j.scriptamat.2015.09.023",

language = "English",

volume = "112",

pages = "101--105",

journal = "Scripta Materialia",

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TY - JOUR

T1 - Effect of charge redistribution factor on stacking-fault energies of Mg-based binary alloys

AU - Wu, Y.F.

AU - Li, S.

AU - Ding, Z.G.

AU - Liu, W.

AU - Zhao, Y.H.

AU - Zhu, Y.T.

PY - 2016/2

Y1 - 2016/2

N2 - 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.

AB - 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.

KW - Charge redistribution factor

KW - First-principles calculations

KW - Magnesium alloys

KW - Stacking-fault energies

KW - Suzuki segregation

KW - Charge redistribution factor

KW - First-principles calculations

KW - Magnesium alloys

KW - Stacking-fault energies

KW - Suzuki segregation

KW - Charge redistribution factor

KW - First-principles calculations

KW - Magnesium alloys

KW - Stacking-fault energies

KW - Suzuki segregation

UR - http://www.scopus.com/inward/record.url?scp=84948713984&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84948713984&origin=recordpage

U2 - 10.1016/j.scriptamat.2015.09.023

DO - 10.1016/j.scriptamat.2015.09.023

M3 - RGC 21 - Publication in refereed journal

SN - 1359-6462

VL - 112

SP - 101

EP - 105

JO - Scripta Materialia

JF - Scripta Materialia

ER -

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

Abstract

Research Keywords

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