First‐Principles Calculations and a Theoretical Model for Predicting Stacking Fault Energies in Binary Magnesium Alloys
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.
- Standort
-
Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
-
Online-Ressource
- Sprache
-
Englisch
- Erschienen in
-
First‐Principles Calculations and a Theoretical Model for Predicting Stacking Fault Energies in Binary Magnesium Alloys ; day:20 ; month:03 ; year:2023 ; extent:8
Advanced engineering materials ; (20.03.2023) (gesamt 8)
- Urheber
-
Qiu, Qiwen
Song, Jun
- DOI
-
10.1002/adem.202300049
- URN
-
urn:nbn:de:101:1-2023032014130950076680
- Rechteinformation
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
-
14.08.2025, 10:52 MESZ
Datenpartner
Dieses Objekt wird bereitgestellt von:
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Beteiligte
- Qiu, Qiwen
- Song, Jun
Ähnliche Objekte (12)
Local-environment dependence of stacking fault energies in concentrated solid-solution alloys
Effect of Sn on stacking fault energies in zirconium and its hydrides
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys
Proton Dynamics and Water Wires from First-Principles Calculations
Machine learning-aided first-principles calculations of redox potentials
First-principles calculations of LaMnO3 surface reactivity
Thermodynamics of alloys from first-principles calculations : a multiscale approach
Photoelastic Properties of Stoichiometric Lithium Niobate from First‐Principles Calculations
Designing interfaces in energy materials applications with first-principles calculations
Determining promoter location based on DNA structure first-principles calculations
Nanoparticle shapes by using Wulff constructions and first-principles calculations
Towards Understanding Molecule-Based Spintronics Systems from First-Principles Calculations
Local-environment dependence of stacking fault energies in concentrated solid-solution alloys
Effect of Sn on stacking fault energies in zirconium and its hydrides
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys
Proton Dynamics and Water Wires from First-Principles Calculations
Machine learning-aided first-principles calculations of redox potentials
First-principles calculations of LaMnO3 surface reactivity
Thermodynamics of alloys from first-principles calculations : a multiscale approach
Photoelastic Properties of Stoichiometric Lithium Niobate from First‐Principles Calculations
Designing interfaces in energy materials applications with first-principles calculations
Determining promoter location based on DNA structure first-principles calculations
Nanoparticle shapes by using Wulff constructions and first-principles calculations
Towards Understanding Molecule-Based Spintronics Systems from First-Principles Calculations
Local-environment dependence of stacking fault energies in concentrated solid-solution alloys
Effect of Sn on stacking fault energies in zirconium and its hydrides
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys
Proton Dynamics and Water Wires from First-Principles Calculations
Machine learning-aided first-principles calculations of redox potentials
First-principles calculations of LaMnO3 surface reactivity
Thermodynamics of alloys from first-principles calculations : a multiscale approach
Photoelastic Properties of Stoichiometric Lithium Niobate from First‐Principles Calculations
Designing interfaces in energy materials applications with first-principles calculations
Determining promoter location based on DNA structure first-principles calculations
Nanoparticle shapes by using Wulff constructions and first-principles calculations