The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study

Gong, Mingyu; Graham, John Thomas; Taupin, Vincent Gilbert Andre; Capolungo, Laurent

doi:10.1016/j.actamat.2020.116603

Title: The effects of stress, temperature and facet structure on growth of ${10 \bar{1} 2}$ twins in Mg: a molecular dynamics and phase field study

Abstract

The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of ${10 \bar{1} 2}$ twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing ${10 \bar{1} 2}$ 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.

Authors:

Gong, Mingyu ^[1];

^[1]; Taupin, Vincent Gilbert Andre ^[2];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Université de Lorraine (France)

Publication Date:: Thu Dec 24 00:00:00 EST 2020

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC). Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1756806

Alternate Identifier(s):: OSTI ID: 1811099

Report Number(s):: LA-UR-20-24483
Journal ID: ISSN 1359-6454

Grant/Contract Number:: 89233218CNA000001

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 208; Journal Issue: C; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Magnesium; Twinning; Molecular Dynamics; Phase-Field

Citation Formats


                    Gong, Mingyu, Graham, John Thomas, Taupin, Vincent Gilbert Andre, and Capolungo, Laurent. The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study.  United States: N. p., 2020. 
Web.  doi:10.1016/j.actamat.2020.116603.

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                    Gong, Mingyu, Graham, John Thomas, Taupin, Vincent Gilbert Andre, & Capolungo, Laurent. The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study.  United States.  https://doi.org/10.1016/j.actamat.2020.116603

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                    Gong, Mingyu, Graham, John Thomas, Taupin, Vincent Gilbert Andre, and Capolungo, Laurent. Thu .  
"The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study".  United States.  https://doi.org/10.1016/j.actamat.2020.116603.  https://www.osti.gov/servlets/purl/1756806.

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@article{osti_1756806,

  title        = {The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study},

  author       = {Gong, Mingyu and Graham, John Thomas and Taupin, Vincent Gilbert Andre and Capolungo, Laurent},

  abstractNote = {The present study focuses on the roles of structure, stress and temperature on the mobility of facets bounding twin domains and on the overall impact on the growth kinetics of { 10 1 ¯ 2 } twins in Mg. We first use molecular dynamics simulations (MD) to study the relationship between interface structures, stress, temperature and mobility. As facets can exhibit distinct atomic scale structures, we also quantify the effect of stress relaxation mediated by misfit dislocations on the mobility of the basal-prismatic interface. The information gathered for ten different facets is used to calibrate an anisotropic phase field model predicting the effects of temperature and stress on the kinetics and shape of a growing { 10 1 ¯ 2 } 3D twin, by comparison with MD data. The comparative analysis suggests that, as compared to simulations of individual facets, the effective mobility of facets can be significantly different during growth of a 3D twin. This can be attributed to the complex three-dimensional internal stress state of the twin and to coupling in facet motion triggered by facet junctions. As such, by directly fitting both the twin growth kinetics and morphology as predicted by MD for different stresses and temperatures, we can identify a limited set of rate-limiting facets that control twin growth and morphology, and measure their effective mobility.},

  doi          = {10.1016/j.actamat.2020.116603},

  journal      = {Acta Materialia},

  number       = C,

  volume       = 208,

  place        = {United States},

  year         = {Thu Dec 24 00:00:00 EST 2020},

  month        = {Thu Dec 24 00:00:00 EST 2020}

}

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Title: The effects of stress, temperature and facet structure on growth of { 10 1 ¯ 2 } twins in Mg: a molecular dynamics and phase field study

Abstract

Citation Formats

Structure and kinetics of three-dimensional defects on the { 10 1 ¯ 2 } twin boundary in magnesium: Atomistic and phase-field simulations journal, April 2020

Characterization of the matrix–twin interface of a (101̄2) twin during growth journal, July 2014

Computer simulation of the structure and mobility of twinning disclocations in H.C.P. Metals journal, July 1991

Phase-Field Models for Microstructure Evolution journal, August 2002

A phase-field model for highly anisotropic interfacial energy journal, March 2001

Formation and stability of long basal-prismatic facets in Mg journal, February 2020

Disconnection-mediated twin embryo growth in Mg journal, August 2020

On the importance of prismatic/basal interfaces in the growth of twins in hexagonal close packed crystals journal, June 2013

Dislocations in interfaces in the h.c.p. metals—I. Defects formed by absorption of crystal dislocations journal, March 1999

Structural characterization of {101¯2} twin boundaries in cobalt journal, July 2013

Magnesium interatomic potential for simulating plasticity and fracture phenomena journal, December 2014

A computational scheme for linear and non‐linear composites with arbitrary phase contrast journal, September 2001

Phase field model of deformation twinning in tantalum: Parameterization via molecular dynamics journal, April 2013

Twin–twin interactions in magnesium journal, September 2014

Deformation due to migration of faceted twin boundaries in magnesium and cobalt journal, November 2015

The roles of grain boundary dislocations and disclinations in the nucleation of {102} twinning journal, January 2014

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

A phase field model of deformation twinning: Nonlinear theory and numerical simulations journal, April 2011

Three-dimensional character of the deformation twin in magnesium journal, July 2019

First-principles calculations of twin-boundary and stacking-fault energies in magnesium journal, May 2010

A phase-field model for deformation twinning journal, February 2011

The dislocation-twin interaction and evolution of twin boundary in AZ31 Mg alloy journal, July 2017

Twinning dislocations on {1¯011} and {1¯013} planes in hexagonal close-packed crystals journal, June 2011

Terrace-like morphology of the boundary created through basal-prismatic transformation in magnesium journal, April 2015

Twinning and De-twinning via Glide and Climb of Twinning Dislocations along Serrated Coherent Twin Boundaries in Hexagonal-close-packed Metals journal, February 2013

Interactions between 〈a〉 dislocations and three-dimensional { 11 2 ¯ 2 } twin in Ti journal, August 2020

Three-dimensional phase-field model of dislocations for a heterogeneous face-centered cubic crystal journal, August 2017

Fourier-based schemes for computing the mechanical response of composites with accurate local fields journal, March 2015

Deformation twinning journal, January 1995

Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg journal, February 2017

Characteristic boundaries associated with three-dimensional twins in hexagonal metals journal, July 2020

GD3: generalized discrete defect dynamics journal, January 2019

The surface nucleation of tension twin via pure-shuffle mechanism: The energy landscape sampling and dynamic simulations journal, May 2018

Atomistic simulations of interaction between basal <a> dislocations and three-dimensional twins in magnesium journal, August 2018

The interaction of twins and precipitates in a Mg-7.7 at.% Al alloy journal, November 1998

Disconnections and other defects associated with twin interfaces journal, October 2016

Pure-Shuffle Nucleation of Deformation Twins in Hexagonal-Close-Packed Metals journal, September 2013

Interfacial structure of { 1 0 1 ‾ 2 } twin tip in deformed magnesium alloy journal, November 2014

Characterizing the boundary lateral to the shear direction of deformation twins in magnesium journal, June 2016

Twin boundaries showing very large deviations from the twinning plane journal, November 2012

A new mechanism for twin growth in Mg alloys journal, December 2014

Twinning disconnections and basal–prismatic twin boundary in magnesium journal, January 2014

Finite strain phase-field microelasticity theory for modeling microstructural evolution journal, June 2020

Three-dimensional investigation of grain boundary–twin interactions in a Mg AZ31 alloy by electron backscatter diffraction and continuum modeling journal, December 2013

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening journal, June 1979

Atomistic study of nucleation and migration of the basal/prismatic interfaces in Mg single crystals journal, May 2017

Title: The effects of stress, temperature and facet structure on growth of ${10 \bar{1} 2}$ twins in Mg: a molecular dynamics and phase field study

Structure and kinetics of three-dimensional defects on the ${10 \bar{1} 2}$ twin boundary in magnesium: Atomistic and phase-field simulations
journal, April 2020

Characterization of the matrix–twin interface of a (101̄2) twin during growth
journal, July 2014

Computer simulation of the structure and mobility of twinning disclocations in H.C.P. Metals
journal, July 1991

Phase-Field Models for Microstructure Evolution
journal, August 2002

A phase-field model for highly anisotropic interfacial energy
journal, March 2001

Formation and stability of long basal-prismatic facets in Mg
journal, February 2020

Disconnection-mediated twin embryo growth in Mg
journal, August 2020

On the importance of prismatic/basal interfaces in the growth of twins in hexagonal close packed crystals
journal, June 2013

Dislocations in interfaces in the h.c.p. metals—I. Defects formed by absorption of crystal dislocations
journal, March 1999

Structural characterization of {101¯2} twin boundaries in cobalt
journal, July 2013

Magnesium interatomic potential for simulating plasticity and fracture phenomena
journal, December 2014

A computational scheme for linear and non‐linear composites with arbitrary phase contrast
journal, September 2001

Phase field model of deformation twinning in tantalum: Parameterization via molecular dynamics
journal, April 2013

Twin–twin interactions in magnesium
journal, September 2014

Deformation due to migration of faceted twin boundaries in magnesium and cobalt
journal, November 2015

The roles of grain boundary dislocations and disclinations in the nucleation of {102} twinning
journal, January 2014

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

A phase field model of deformation twinning: Nonlinear theory and numerical simulations
journal, April 2011

Three-dimensional character of the deformation twin in magnesium
journal, July 2019

First-principles calculations of twin-boundary and stacking-fault energies in magnesium
journal, May 2010

A phase-field model for deformation twinning
journal, February 2011

The dislocation-twin interaction and evolution of twin boundary in AZ31 Mg alloy
journal, July 2017

Twinning dislocations on {1¯011} and {1¯013} planes in hexagonal close-packed crystals
journal, June 2011

Terrace-like morphology of the boundary created through basal-prismatic transformation in magnesium
journal, April 2015

Twinning and De-twinning via Glide and Climb of Twinning Dislocations along Serrated Coherent Twin Boundaries in Hexagonal-close-packed Metals
journal, February 2013

Interactions between 〈a〉 dislocations and three-dimensional ${11 \bar{2} 2}$ twin in Ti
journal, August 2020

Three-dimensional phase-field model of dislocations for a heterogeneous face-centered cubic crystal
journal, August 2017

Fourier-based schemes for computing the mechanical response of composites with accurate local fields
journal, March 2015

Deformation twinning
journal, January 1995

Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg
journal, February 2017

Characteristic boundaries associated with three-dimensional twins in hexagonal metals
journal, July 2020

GD3: generalized discrete defect dynamics
journal, January 2019

The surface nucleation of tension twin via pure-shuffle mechanism: The energy landscape sampling and dynamic simulations
journal, May 2018

Atomistic simulations of interaction between basal <a> dislocations and three-dimensional twins in magnesium
journal, August 2018

The interaction of twins and precipitates in a Mg-7.7 at.% Al alloy
journal, November 1998

Disconnections and other defects associated with twin interfaces
journal, October 2016

Pure-Shuffle Nucleation of Deformation Twins in Hexagonal-Close-Packed Metals
journal, September 2013

Interfacial structure of { $1 0 \overline{1} 2$ } twin tip in deformed magnesium alloy
journal, November 2014

Characterizing the boundary lateral to the shear direction of deformation twins in magnesium
journal, June 2016

Twin boundaries showing very large deviations from the twinning plane
journal, November 2012

A new mechanism for twin growth in Mg alloys
journal, December 2014

Twinning disconnections and basal–prismatic twin boundary in magnesium
journal, January 2014

Finite strain phase-field microelasticity theory for modeling microstructural evolution
journal, June 2020

Three-dimensional investigation of grain boundary–twin interactions in a Mg AZ31 alloy by electron backscatter diffraction and continuum modeling
journal, December 2013

A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening
journal, June 1979

Atomistic study of nucleation and migration of the basal/prismatic interfaces in Mg single crystals
journal, May 2017