Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study

Shi, Siyu; Zhu, Linggang; Zhang, Hu; Sun, Zhimei; Ahuja, Rajeev

doi:10.1016/j.actamat.2017.11.029

Cited by 36 publications

(8 citation statements)

References 42 publications

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“…The cleavage free surface energy γ s is given by where and represent the total energies of two half slabs, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…A physical understanding of what kind of features affect SFE has been the basis to intuitively screen the alloying elements of alloys and has been widely discussed in literature studies. 26,29,30 Generally, alloying elements will affect the SFE of alloys as a result of two mechanisms, which are the size effect and the electronic effect. 26 Several criteria are proposed to describe SFE in Mg−Si−X systems based on the accumulated energy ionization (E ia ), the Allred−Rochow electronegativity (En), the first ionization energy (E i1 ), the atomic number (A num ), the covalent radius (R cov ), 31 Clementi's effective nuclear charge (Z cle ), the valence electron concentration (VEC), Zunger's pseudopotential radii (R dor ), Brewer's cohesive energy (E c ), 32 the number of unfilled valence orbitals (N val ), the energy per atom of the T = 0 K ground state (E GS ), the ground state atomic volume (V GS ), 33 and the valence (val).…”

Section: E E Nementioning

confidence: 99%

“…26,29,30 Generally, alloying elements will affect the SFE of alloys as a result of two mechanisms, which are the size effect and the electronic effect. 26 Several criteria are proposed to describe SFE in Mg−Si−X systems based on the accumulated energy ionization (E ia ), the Allred−Rochow electronegativity (En), the first ionization energy (E i1 ), the atomic number (A num ), the covalent radius (R cov ), 31 Clementi's effective nuclear charge (Z cle ), the valence electron concentration (VEC), Zunger's pseudopotential radii (R dor ), Brewer's cohesive energy (E c ), 32 the number of unfilled valence orbitals (N val ), the energy per atom of the T = 0 K ground state (E GS ), the ground state atomic volume (V GS ), 33 and the valence (val). 34 These features represent a coarsegrained analogue of radial and electronic properties in Mg− Si−X systems and provide a relatively simple physical basis for modeling the structure−property relationship for the SFE.…”

Section: E E Nementioning

confidence: 99%

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Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg₂Si Intermetallic Compounds

et al. 2021

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Alloying elements can pronouncedly change the mechanical properties of intermetallic compounds. However, the effect mechanism of this in Mg2Si alloys is not clear yet. In this paper, systematic first-principles calculations were performed to investigate the effect of alloying elements on the ductility of Mg–Si alloys. It was found that some alloying elements such as In, Cu, Pd, etc. could improve the ductility of Mg2Si alloys. Moreover, the interatomic bonding mechanisms were analyzed through the electron localization functional. Simultaneously, the machine-learning method was employed to help identify the most important features associated with the toughening mechanisms. It shows that the ground state atomic volume (V GS) is strongly related to the stacking fault energy (γus) of Mg2Si alloys. Interestingly, the alloying elements with appropriate V GS and higher Allred–Rochow electronegativity (En) would reduce the γus in the Mg–Si–X system and yield a better ductility. This work demonstrates how a fundamental theoretical understanding at the atomic and electronic levels can rationalize the mechanical properties of Mg2Si alloys at a macroscopic scale.

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“…The cleavage free surface energy γ s is given by where and represent the total energies of two half slabs, respectively.…”

Section: Resultsmentioning

confidence: 99%

Section: E E Nementioning

confidence: 99%

Section: E E Nementioning

confidence: 99%

See 1 more Smart Citation

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg₂Si Intermetallic Compounds

et al. 2021

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“…and ref. 51,52 ). In addition, in both Ta- and W-based alloys, the coefficient of the x sp term ( a 2 ) always has a positive sign if the solute element has less d electrons than the matrix element (e.g., W–Ta and Ta–Hf), while yields a negative sign if the difference in the number of d electrons is reversed.…”

Section: Discussionmentioning

confidence: 99%

“…A unique regularity -the solute-defect interaction becomes more attractive when the solute element has more valence electrons -has been reported for the interactions between transition metal elements and various types of crystalline defects in W/Mo alloys in different dimensions, including vacancies 19 , dislocations 9,20 , and GBs 21 . Moreover, the solute-defect interactions in V and Nb alloys show a distinct trend than those in W alloys: the solute-defect binding energy has a parabolic relationship with the increasing number of the valence electrons of the solute elements 22,23 . These results indicate that the solute-defect interactions in bcc refractory metals may have a universal electronic origin.…”

mentioning

confidence: 97%

Local electronic descriptors for solute-defect interactions in bcc refractory metals

Zhao

Zhang

et al. 2019

Nat Commun

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The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries are essential in determining alloy properties. Here we present a general linear correlation between two descriptors of local electronic structures and the solute-defect interaction energies in binary alloys of body-centered-cubic (bcc) refractory metals (such as W and Ta) with transition-metal substitutional solutes. One electronic descriptor is the bimodality of the d-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valance sp- and d-bands for the same matrix atom. For a particular pair of solute-matrix elements, this linear correlation is valid independent of types of defects and the locations of substitutional sites. These results provide the possibility to apply local electronic descriptors for quantitative and efficient predictions on the solute-defect interactions and defect properties in alloys.

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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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Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study

Cited by 36 publications

References 42 publications

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg₂Si Intermetallic Compounds

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg₂Si Intermetallic Compounds

Local electronic descriptors for solute-defect interactions in bcc refractory metals

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

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Mapping the relationship among composition, stacking fault energy and ductility in Nb alloys: A first-principles study

Cited by 36 publications

References 42 publications

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg2Si Intermetallic Compounds

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg2Si Intermetallic Compounds

Local electronic descriptors for solute-defect interactions in bcc refractory metals

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

Contact Info

Product

Resources

About

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg₂Si Intermetallic Compounds

Effect of Alloying Elements on the Stacking Fault Energy and Ductility in Mg₂Si Intermetallic Compounds