Intrinsic ductility of Mg-based binary alloys: A first-principles study

Zhang, Jing; Dou, Yuchen; Dong, Haibo

doi:10.1016/j.scriptamat.2014.06.035

Cited by 40 publications

(10 citation statements)

References 23 publications

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“…7 A and C), it can be seen that the evolution of the energy difference decreases with increasing concentration of the Ca in the specimen, whereas the energy ratio increases with increasing concentration of Ca atoms. Although different magnitudes of energy barrier were predicted by Zhang et al (2014) using DFT calculations, the general trend of the energy barrier measured with the two parameters (energy difference and energy ratio) are the same with the ones predicted with MEAM. In terms of dislocation nucleation, the trends shown in Fig.…”

Section: Physical and Mechanical Properties Of Mg-ca Binary Systemssupporting

confidence: 54%

“…As first-principle calculations provide the most reliable information on atomic-scale materials properties, a large number of theoretical studies based on density functional theory (DFT) were carried out to: (i) Identify the effect of Ca on the microscopic properties of dilute Mg-Ca alloys (Chino et al, 2011;Zhang et al 2014;Shang et al, 2014;Moitra et al, 2014); and (ii) Determine new possible ordered Mg-Ca alloys with different concentrations of Ca (Yu et al, 2009;Zhou and Gong, 2012;Zhang et al 2012;Mao et al, 2014). However, due to the limited number of atoms that can be considered in DFT calculations, large-scale simulations are required to predict/model the inelastic behavior of the alloys (either ordered or dilute solution), and to identify mechanisms occurring during mechanical deformation.…”

Section: Introductionmentioning

confidence: 99%

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Mechanical, thermal, and physical properties of Mg–Ca compounds in the framework of the modified embedded-atom method

Groh

2015

Journal of the Mechanical Behavior of Biomedical Materials

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Section: Physical and Mechanical Properties Of Mg-ca Binary Systemssupporting

confidence: 54%

Section: Introductionmentioning

confidence: 99%

Mechanical, thermal, and physical properties of Mg–Ca compounds in the framework of the modified embedded-atom method

Groh

2015

Journal of the Mechanical Behavior of Biomedical Materials

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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%

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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“…Fundamentally, the alloy effects on the stacking fault energy (SFE) are related to electron localization morphology [7]. Many authors have simulated the SFEs of binary Mg-X alloys [7,8,9,10,11,12,13,14,15,16,17,18]. These authors mainly focus on the {0001}<11-20>, {10-10}<11-20> and {10-12}<11-23> slip systems.…”

Section: Introductionmentioning

confidence: 99%

Generalized Stacking Fault Energy of {10-11}<11-23> Slip System in Mg-Based Binary Alloys: A First Principles Study

Dou

Luo

2019

Materials

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In this work, the generalized stacking fault energies (GSFEs) of {10-11}<11-23> slip system in a wide range of Mg-X (X = Ag, Al, Bi, Ca, Dy, Er, Gd, Ho, Li, Lu, Mn, Nd, Pb, Sc, Sm, Sn, Y, Yb, Zn and Zr) binary alloys has been studied. The doping concentration in the doping plane and the Mg-X system is 12.5 at.% and 1.79 at.%, respectively. Two slip modes (slip mode I and II) were considered. For pure magnesium, these two slip modes are equivalent to each other. However, substituting a solute atom into the magnesium matrix will cause different effects on these two slip modes. Based on the calculated GSFEs, two design maps were constructed to predict solute effects on the behavior of the {10-11}<11-23> dislocations. The design maps suggest that the addition of Ag, Al, Ca, Dy, Er, Gd, Ho, Lu, Nd, Sm, Y, Yb and Zn could facilitate the {10-11}<11-23> dislocations.

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Intrinsic ductility of Mg-based binary alloys: A first-principles study

Cited by 40 publications

References 23 publications

Mechanical, thermal, and physical properties of Mg–Ca compounds in the framework of the modified embedded-atom method

Mechanical, thermal, and physical properties of Mg–Ca compounds in the framework of the modified embedded-atom method

A Review on Developments in Magnesium Alloys

Generalized Stacking Fault Energy of {10-11}<11-23> Slip System in Mg-Based Binary Alloys: A First Principles Study

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