Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects

Dong, Qing; Luo, Zhe; Zhu, Hong; Wang, Leyun; Ying, Tao; Jin, Zhaohui; Li, Dejiang; Ding, Wenjiang; Zeng, Xiaoqin

doi:10.1016/j.jmst.2018.02.009

Cited by 62 publications

(19 citation statements)

References 25 publications

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“…Most reports were based on first-principles density functional theory (DFT) calculations and considered only one solute atom in the fault plane. [9][10][11][12][13][14][15][16][17][18] Figure 5(a) shows the energy of an I 1 fault in pure Mg (~18 mJ m À2 [10] ) and the calculated quantitative effect of solute segregation on the fault energy. Comparison of the stacking fault energy and the atomic size of the segregated solute [19] does not suggest any correlation between them.…”

Section: A Dislocations and Stacking Faultsmentioning

confidence: 99%

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Microstructure, Deformation, and Property of Wrought Magnesium Alloys

Nie

Shin

Zeng

2020

Metall Mater Trans A

138

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Pure magnesium (Mg) develops a strong basal texture after conventional processing of hot rolling or extrusion. Consequently, it exhibits anisotropic mechanical properties and is difficult to form at room temperature. Adding appropriate alloying elements can weaken the basal texture or even change it, but the improvement in formability and mechanical properties is still far from expectations. Over the past 20 years, considerable efforts have been made and significant progress has been made on wrought Mg alloys at the fundamental and technological levels. At the fundamental level, textures formed in sheets and extrusions of different alloy compositions and produced under different strain paths or thermomechanical processing conditions are relatively well established, with the assistance of the advanced characterization technique of electron backscatter diffraction. At the technological level, room temperature formability of sheet has been significantly improved, and tension-compression yield asymmetry of extrusion is also remarkably reduced or eliminated. This paper starts with an overview of dislocations, stacking faults and twins, and deformation of single crystals of pure Mg along different orientations and under different loading conditions, followed by a review of microstructure (texture and grain size) and deformation of polycrystalline pure Mg with different textures, grain sizes, and loading conditions. With this information as a base, texture, grain size, and deformation of polycrystalline Mg alloy sheets and extrusions produced under different processing conditions are systematically examined and compared. Remaining and emerging scientific and technology issues are then highlighted and discussed in the context of texture and grain size. The need for better-resolution diffraction and spectroscopy techniques is also discussed in the relationship between texture change and grain boundary solute segregation.

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Section: A Dislocations and Stacking Faultsmentioning

confidence: 99%

“…5-Computed energies of (a) I 1 and (b) I 2 faults with segregated solutes (Data from Refs. [9][10][11][12][13][14]). Atomic sizes [19] of Mg and solute atoms are also included.…”

Section: A Dislocations and Stacking Faultsmentioning

confidence: 99%

Microstructure, Deformation, and Property of Wrought Magnesium Alloys

Nie

Shin

Zeng

2020

Metall Mater Trans A

138

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“…It may further be expected that the influence of hybridized bonds would not be uniform on the SEFs of different crystal planes, whereas the non-hybridized type would create more uniform changes, that is, either increase or decrease to similar extents. A critical evaluation of SFEs for elements representing two different SRO types showed that the expectation is largely fulfilled (Moitra et al, 2014;Shang et al, 2014;Zhang et al, 2014a;Dong et al, 2018). It seems that the implications of atomic size changes in terms of changes in a, c, and c/a ratio are also worth considering.…”

Section: Assessment Of Interatomic Bonding In Solid Solutions Of Mg-tmentioning

confidence: 99%

“…On the other hand, the more recent approach in line with that of Miedema's, that is, ab initio techniques, so far based on relatively simple atomistic models and performed for 0 • K, has already proven invaluable in revealing the effects of alloying elements as a reference state. Some of such studies present the free electron density distributions (contour maps) around a foreign atom (Chen and Boyle, 2009;Wu et al, 2016) and also reveal the density of states (DOS) for electron orbitals involved in electron exchange (Chen and Boyle, 2009) and calculate the consequent SFE changes created (Sandlöbes et al, 2012(Sandlöbes et al, , 2014Zhang et al, 2013;Pei et al, 2015;Wu et al, 2016;Dong et al, 2018), including the influence of van der Waals forces (Ding et al, 2016) on SFEs in Mg. Moreover, some recent studies applied the same approach to dislocation-foreign atom (Yasi et al, 2010(Yasi et al, , 2011Tsuru and Chrzan, 2015;Buey et al, 2018) or dislocation-dislocation (Fan et al, 2017) interactions with very interesting results.…”

Section: Effects Of Individual Alloying Elementsmentioning

confidence: 99%

“…Several studies on SFE calculations are particularly comprehensive in terms of the number of alloying elements considered (Moitra et al, 2014;Shang et al, 2014;Yuasa et al, 2015;Dong et al, 2018). Pei et al (2015), in an attempt to devise a practical guide to alloying, plotted qualitative relationships between the I 1SFE in Mg-X and the relative atomic volume, atomic number, I 1SFE of the solute, bulk modulus, and electronegativity of the solute for 18 elements.…”

Section: Sfe-based Assessment On the Effects Of Alloying Elements In mentioning

confidence: 99%

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A Review on Developments in Magnesium Alloys

Kaya

2020

Front. Mater.

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In order to facilitate the understanding of the current research efforts and directions, this article first introduces the anomalous/problematic features of magnesium (Mg) and presents the recent approach of stacking fault energy (SFE)-based alloying element selection to lessen or eliminate this problem. Stacking fault energy computations via ab initio techniques necessitate an understanding of the free electron density distribution around atoms in a solid solution. Therefore, the assessment of the role of atoms by also considering the possibility of short range order (SRO) formation rather than a random solid solution has been revisited. Two possible types of SRO have been indicated. The relevant electronic interactions between the host Mg and the alloying element atoms are more clearly incorporated in a generally less known model by Miedema based on atomic-level thermodynamics rather than in Hume-Rothery rules. This more successful approach has also been addressed here. An evaluation founded on these premises, introducing the relatively more recent Mg alloy systems, has been given in terms of their achievements toward healing the problematic features of Mg alloys. The spectrum of alloy systems discussed ranges from doping of Mg to dilute alloy systems and to some rich alloy systems that offer remarkable properties. Among the first category, an unorthodox addition, doping with oxygen, and its implications, has been presented. The dilute alloy systems and their compositional design based on SRO and SFE together with their potentials have been reviewed. Among the rich alloy compositions, the most interesting precipitate systems, that is, the ones involving order and intermetallic formations, long-period stacking order phases, and quasi-crystals, have been discussed. Among all the alloying elements, one that deserves particular attention, calcium, with its implications such as being economical, offering environmentally friendly Mg metallurgy, and remedial effects on the shortcomings of engineering properties, and a closely related issue of calcium oxide (CaO) addition have been scrutinized. This article also makes an attempt to point out the future directions throughout the text, whenever possible.

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First‐Principles Calculations and a Theoretical Model for Predicting Stacking Fault Energies in Binary Magnesium Alloys

Qiu

Song

2023

Adv Eng Mater

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Comprehensive first‐principles density functional theory (DFT) calculations are conducted to study the effects of solutes on the stacking fault energies (SFEs) for basal, prismatic, and pyramidal slip systems in binary magnesium alloys. The two main aspects prescribing the solute effect on SFE are elucidated to be mechanical and electronic in nature, respectively, and critically assessed. On the basis of the misfit volume and d‐electrons, these two aspects are then quantified and subsequently a predictive model of the solute effect on the SFE is developed, with good agreement achieved between the model prediction and DFT results. Herein, important mechanistic insights and predictivity critical for rational design of Mg alloys of enhanced mechanical properties are provided.

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Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects

Cited by 62 publications

References 25 publications

Microstructure, Deformation, and Property of Wrought Magnesium Alloys

Microstructure, Deformation, and Property of Wrought Magnesium Alloys

A Review on Developments in Magnesium Alloys

First‐Principles Calculations and a Theoretical Model for Predicting Stacking Fault Energies in Binary Magnesium Alloys

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