The relation between two ductility mechanisms for Mg alloys revealed by high-throughput simulations

Pei, Zongrui; Yin, Junqi

doi:10.1016/j.matdes.2019.108286

Title: The relation between two ductility mechanisms for Mg alloys revealed by high-throughput simulations

Abstract

Understanding the deformation mechanisms of Mg has been a long-standing and significant problem for materials scientists. Currently, there are two widely acknowledged ductility-improving mechanisms, i.e., the dislocation nucleation mechanism and dislocation mobility mechanism. Since the two mechanisms were previously investigated using very different solute sets, hitherto there is no clear understanding of the relation between them. Based on the newly proposed descriptors for the mechanisms, high-throughput calculations are performed for 63 solutes. Our results confirm that the two mechanisms are strongly correlated. In most of the cases, the same solute has the same effect on the deformation through both mechanisms.

Authors:: Pei, Zongrui; Yin, Junqi

Publication Date:: Wed Jan 01 00:00:00 EST 2020

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

OSTI Identifier:: 1571827

Alternate Identifier(s):: OSTI ID: 1606820

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Published Article

Journal Name:: Materials & Design

Additional Journal Information:: Journal Name: Materials & Design Journal Volume: 186 Journal Issue: C; Journal ID: ISSN 0264-1275

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Subject:: 36 MATERIALS SCIENCE; Mg alloys; Deformation mechanisms; modeling; high-throughput

Citation Formats


                    Pei, Zongrui, and Yin, Junqi. The relation between two ductility mechanisms for Mg alloys revealed by high-throughput simulations.  United Kingdom: N. p., 2020. 
Web.  doi:10.1016/j.matdes.2019.108286.

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                    Pei, Zongrui, & Yin, Junqi. The relation between two ductility mechanisms for Mg alloys revealed by high-throughput simulations.  United Kingdom.  https://doi.org/10.1016/j.matdes.2019.108286

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                    Pei, Zongrui, and Yin, Junqi. Wed .  
"The relation between two ductility mechanisms for Mg alloys revealed by high-throughput simulations".  United Kingdom.  https://doi.org/10.1016/j.matdes.2019.108286.

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@article{osti_1571827,

  title        = {The relation between two ductility mechanisms for Mg alloys revealed by high-throughput simulations},

  author       = {Pei, Zongrui and Yin, Junqi},

  abstractNote = {Understanding the deformation mechanisms of Mg has been a long-standing and significant problem for materials scientists. Currently, there are two widely acknowledged ductility-improving mechanisms, i.e., the dislocation nucleation mechanism and dislocation mobility mechanism. Since the two mechanisms were previously investigated using very different solute sets, hitherto there is no clear understanding of the relation between them. Based on the newly proposed descriptors for the mechanisms, high-throughput calculations are performed for 63 solutes. Our results confirm that the two mechanisms are strongly correlated. In most of the cases, the same solute has the same effect on the deformation through both mechanisms.},

  doi          = {10.1016/j.matdes.2019.108286},

  journal      = {Materials & Design},

  number       = C,

  volume       = 186,

  place        = {United Kingdom},

  year         = {Wed Jan 01 00:00:00 EST 2020},

  month        = {Wed Jan 01 00:00:00 EST 2020}

}

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Title: The relation between two ductility mechanisms for Mg alloys revealed by high-throughput simulations

Abstract

Citation Formats

Current issues in magnesium sheet alloys: Where do we go from here? journal, August 2014

Recent research and developments on wrought magnesium alloys journal, September 2017

The effect of Sc on plastic deformation of Mg–Sc binary alloys under tension journal, September 2018

Dislocation binding as an origin for the improvement of room temperature ductility in Mg alloys journal, February 2018

An overview of modeling the stacking faults in lightweight and high-entropy alloys: Theory and application journal, November 2018

The relation between ductility and stacking fault energies in Mg and Mg–Y alloys journal, April 2012

Role of yttrium in activation of 〈 c + a 〉 slip in magnesium: An atomistic approach journal, November 2015

Effect of Sn addition on the microstructure and deformation behavior of Mg-3Al alloy journal, February 2017

Observation of non-basal slip in Mg-Y by in situ three-dimensional X-ray diffraction journal, January 2018

Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials journal, September 2015

The electronic origin of strengthening and ductilizing magnesium by solid solutes journal, May 2015

On the room temperature deformation mechanisms of a Mg–Y–Zn alloy with long-period-stacking-ordered structures journal, January 2015

Mechanical properties and anisotropy of ME20 magnesium sheet produced by unidirectional and cross rolling journal, September 2011

Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties journal, May 2014

Improving Formability of Mg-Ca-Zr Sheet Alloy by Microalloying of Zn : Improving Formability of Mg-Ca-Zr Sheet… journal, July 2016

Connections between the basal I1 “growth” fault and 〈c+a〉 dislocations journal, January 2015

Interfacial segregation and fracture in Mg-based binary alloys: Experimental and first-principles perspective journal, June 2018

Mechanical properties of Mg-Sc binary alloys under compression journal, April 2017

A comparative study of the role of Ag in microstructures and mechanical properties of Mg-Gd and Mg-Y alloys journal, July 2018

Flow stress and work hardening of Mg-Y alloys journal, May 2017

A rare-earth free magnesium alloy with improved intrinsic ductility journal, September 2017

Unraveling Recrystallization Mechanisms Governing Texture Development from Rare-Earth Element Additions to Magnesium journal, March 2018

Slip, twinning, and fracture in hexagonal close-packed metals journal, March 1981

First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties journal, October 2010

Mechanical Interactions of Point Defects journal, January 1968

Basal and non-basal dislocation slip in Mg–Y journal, August 2013

A review on the effect of rare-earth elements on texture evolution during processing of magnesium alloys journal, September 2016

Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility journal, March 2002

Mechanistic origin and prediction of enhanced ductility in magnesium alloys journal, January 2018

Yield symmetry and reduced strength differential in Mg-2.5Y alloy journal, November 2016

The origins of high hardening and low ductility in magnesium journal, September 2015

Study of slip activity in a Mg-Y alloy by in situ high energy X-ray diffraction microscopy and elastic viscoplastic self-consistent modeling journal, August 2018

Application of texture simulation to understanding mechanical behavior of Mg and solid solution alloys containing Li or Y journal, December 2001

Texture weakening and ductility variation of Mg–2Zn alloy with CA or RE addition journal, October 2015

Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys journal, April 2013

Microstructure, mechanical and corrosion properties of Mg-4Al-2Sn-xY-0.4Mn alloys journal, December 2017

On the role of non-basal deformation mechanisms for the ductility of Mg and Mg–Y alloys journal, January 2011

Alloying Mg with Gd and Y: Increasing both plasticity and strength journal, April 2016

Twin recrystallization mechanisms in magnesium-rare earth alloys journal, September 2015

Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects journal, October 2018

Designing Mg alloys with high ductility: Reducing the strength discrepancies between soft deformation modes and hard deformation modes journal, December 2017

Role of RE in the deformation and recrystallization of Mg alloy and a new alloy design concept for Mg–RE alloys journal, June 2015

Current issues in magnesium sheet alloys: Where do we go from here?
journal, August 2014

Recent research and developments on wrought magnesium alloys
journal, September 2017

The effect of Sc on plastic deformation of Mg–Sc binary alloys under tension
journal, September 2018

Dislocation binding as an origin for the improvement of room temperature ductility in Mg alloys
journal, February 2018

An overview of modeling the stacking faults in lightweight and high-entropy alloys: Theory and application
journal, November 2018

The relation between ductility and stacking fault energies in Mg and Mg–Y alloys
journal, April 2012

Role of yttrium in activation of 〈 c + a 〉 slip in magnesium: An atomistic approach
journal, November 2015

Effect of Sn addition on the microstructure and deformation behavior of Mg-3Al alloy
journal, February 2017

Observation of non-basal slip in Mg-Y by in situ three-dimensional X-ray diffraction
journal, January 2018

Rapid theory-guided prototyping of ductile Mg alloys: from binary to multi-component materials
journal, September 2015

The electronic origin of strengthening and ductilizing magnesium by solid solutes
journal, May 2015

On the room temperature deformation mechanisms of a Mg–Y–Zn alloy with long-period-stacking-ordered structures
journal, January 2015

Mechanical properties and anisotropy of ME20 magnesium sheet produced by unidirectional and cross rolling
journal, September 2011

Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties
journal, May 2014

Improving Formability of Mg-Ca-Zr Sheet Alloy by Microalloying of Zn : Improving Formability of Mg-Ca-Zr Sheet…
journal, July 2016

Connections between the basal I1 “growth” fault and 〈c+a〉 dislocations
journal, January 2015

Interfacial segregation and fracture in Mg-based binary alloys: Experimental and first-principles perspective
journal, June 2018

Mechanical properties of Mg-Sc binary alloys under compression
journal, April 2017

A comparative study of the role of Ag in microstructures and mechanical properties of Mg-Gd and Mg-Y alloys
journal, July 2018

Flow stress and work hardening of Mg-Y alloys
journal, May 2017

A rare-earth free magnesium alloy with improved intrinsic ductility
journal, September 2017

Unraveling Recrystallization Mechanisms Governing Texture Development from Rare-Earth Element Additions to Magnesium
journal, March 2018

Slip, twinning, and fracture in hexagonal close-packed metals
journal, March 1981

First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties
journal, October 2010

Mechanical Interactions of Point Defects
journal, January 1968

Basal and non-basal dislocation slip in Mg–Y
journal, August 2013

A review on the effect of rare-earth elements on texture evolution during processing of magnesium alloys
journal, September 2016

Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility
journal, March 2002

Mechanistic origin and prediction of enhanced ductility in magnesium alloys
journal, January 2018

Yield symmetry and reduced strength differential in Mg-2.5Y alloy
journal, November 2016

The origins of high hardening and low ductility in magnesium
journal, September 2015

Study of slip activity in a Mg-Y alloy by in situ high energy X-ray diffraction microscopy and elastic viscoplastic self-consistent modeling
journal, August 2018

Application of texture simulation to understanding mechanical behavior of Mg and solid solution alloys containing Li or Y
journal, December 2001

Texture weakening and ductility variation of Mg–2Zn alloy with CA or RE addition
journal, October 2015

Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys
journal, April 2013

Microstructure, mechanical and corrosion properties of Mg-4Al-2Sn-xY-0.4Mn alloys
journal, December 2017

On the role of non-basal deformation mechanisms for the ductility of Mg and Mg–Y alloys
journal, January 2011

Alloying Mg with Gd and Y: Increasing both plasticity and strength
journal, April 2016

Twin recrystallization mechanisms in magnesium-rare earth alloys
journal, September 2015

Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects
journal, October 2018

Designing Mg alloys with high ductility: Reducing the strength discrepancies between soft deformation modes and hard deformation modes
journal, December 2017

Role of RE in the deformation and recrystallization of Mg alloy and a new alloy design concept for Mg–RE alloys
journal, June 2015