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

被引：50
作者：
Wu, Y. F. [1 ]
Li, S. [1 ]
Ding, Z. G. [1 ]
Liu, W. [1 ]
Zhao, Y. H. [1 ]
Zhu, Y. T. [1 ,2 ]
机构：
[1] Nanjing Univ Sci & Technol, Sch Mat Sci & Engn, Nano Struct Mat Ctr, Nanjing 210094, Jiangsu, Peoples R China
[2] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA
来源：
SCRIPTA MATERIALIA | 2016年 / 112卷
基金：
中国国家自然科学基金;
关键词：
Magnesium alloys; First-principles calculations; Stacking-fault energies; Suzuki segregation; Charge redistribution factor; AB-INITIO; 1ST-PRINCIPLES CALCULATIONS; MAGNESIUM ALLOYS; Y-ALLOY; SEGREGATION; DEFORMATION; STRENGTH; ELEMENTS; METALS; ATOMS;
D O I：
10.1016/j.scriptamat.2015.09.023
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The energies of deformation fault (I-2) and twin-like fault (T-2) 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. (C) 2015 Elsevier Ltd. All rights reserved.
引用
收藏
页码：101 / 105
页数：5
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