Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy

Yang, Chao; Pachaury, Yash; El-Azab, Anter; Wharry, Janelle

doi:10.1016/j.scriptamat.2021.114394

Title: Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy

Abstract

Strain-induced martensitic transformations can improve the strength and ductility of some face centered cubic (FCC) metals and alloys. Irradiation-induced defects such as vacancies, dislocation loops, and voids activate martensitic transformations over a wider range of mechanical loading conditions than in pristine material. Furthermore, the mechanisms underlying irradiation-enabled martensite transformations remain unclear. In this work, we use molecular dynamics simulations to study the effect of vacancies and voids on strain-induced martensitic transformations in a model concentrated solid solution alloy Fe-50 at.% Ni. It has been found that single vacancies have no resolvable effect on the transformation because they reduce the stacking fault energy by a relatively insignificant margin and do so only if the vacancy is located on the stacking fault plane. Voids, however, activate the martensite transformation through shear strain accumulation around the void due to dislocation pileup. The larger the void, the more pronounced this effect.

Authors:

Yang, Chao ^[1]; Pachaury, Yash ^[1]; El-Azab, Anter ^[1]; Wharry, Janelle ^[1]

Purdue Univ., West Lafayette, IN (United States)

Publication Date:: Sun Nov 14 00:00:00 EST 2021

Research Org.:: Purdue Univ., West Lafayette, IN (United States)

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

OSTI Identifier:: 1830710

Alternate Identifier(s):: OSTI ID: 1830286; OSTI ID: 1865716

Grant/Contract Number:: SC0020150; -SC0020150

Resource Type:: Accepted Manuscript

Journal Name:: Scripta Materialia

Additional Journal Information:: Journal Volume: 209; Journal ID: ISSN 1359-6462

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Molecular dynamics; Martensitic phase transformation; Crystal defects; Concentrated solid solution

Citation Formats


                    Yang, Chao, Pachaury, Yash, El-Azab, Anter, and Wharry, Janelle. Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy.  United States: N. p., 2021. 
Web.  doi:10.1016/j.scriptamat.2021.114394.

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                    Yang, Chao, Pachaury, Yash, El-Azab, Anter, & Wharry, Janelle. Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy.  United States.  https://doi.org/10.1016/j.scriptamat.2021.114394

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                    Yang, Chao, Pachaury, Yash, El-Azab, Anter, and Wharry, Janelle. Sun .  
"Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy".  United States.  https://doi.org/10.1016/j.scriptamat.2021.114394.  https://www.osti.gov/servlets/purl/1830710.

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@article{osti_1830710,

  title        = {Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy},

  author       = {Yang, Chao and Pachaury, Yash and El-Azab, Anter and Wharry, Janelle},

  abstractNote = {Strain-induced martensitic transformations can improve the strength and ductility of some face centered cubic (FCC) metals and alloys. Irradiation-induced defects such as vacancies, dislocation loops, and voids activate martensitic transformations over a wider range of mechanical loading conditions than in pristine material. Furthermore, the mechanisms underlying irradiation-enabled martensite transformations remain unclear. In this work, we use molecular dynamics simulations to study the effect of vacancies and voids on strain-induced martensitic transformations in a model concentrated solid solution alloy Fe-50 at.% Ni. It has been found that single vacancies have no resolvable effect on the transformation because they reduce the stacking fault energy by a relatively insignificant margin and do so only if the vacancy is located on the stacking fault plane. Voids, however, activate the martensite transformation through shear strain accumulation around the void due to dislocation pileup. The larger the void, the more pronounced this effect.},

  doi          = {10.1016/j.scriptamat.2021.114394},

  journal      = {Scripta Materialia},

  number       = ,

  volume       = 209,

  place        = {United States},

  year         = {Sun Nov 14 00:00:00 EST 2021},

  month        = {Sun Nov 14 00:00:00 EST 2021}

}

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Title: Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy

Abstract

Citation Formats

Effects of Strain State and Strain Rate on Deformation-Induced Transformation in 304 Stainless Steel: Part I. Magnetic Measurements and Mechanical Behavior journal, April 1982

The fracture toughness of TRIP-assisted multiphase steels journal, September 2008

Transformation-assisted hydrogen desorption during deformation in steels: Examples of α′- and ε-Martensite journal, November 2019

Strain localization at dislocation channel–grain boundary intersections in irradiated stainless steel journal, May 2014

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Effects of electronic excitation on cascade dynamics in nickel–iron and nickel–palladium systems journal, September 2017

Microstructural development in equiatomic multicomponent alloys journal, July 2004

Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy journal, November 2011

Transformation behavior of TRIP steels journal, May 1978

Mössbauer and TEM study of martensitic transformations in ion implanted 17/7 stainless steel journal, January 1987

Stress Distribution in and Around Spheroidal Inclusions and Voids at Finite Concentration journal, September 1986

Atomistic dynamics of the bcc↔fcc phase transition in iron: Competition of homo- and heterogeneous phase growth journal, January 2014

Effect of microstructural and environmental variables on ductility of austenitic stainless steels journal, March 2021

Alloying effects on low‒energy recoil events in concentrated solid‒solution alloys journal, February 2020

Effect of strain rate on the strain-induced γ → α′-martensite transformation and mechanical properties of austenitic stainless steels journal, February 2005

High-Entropy Alloys: A Critical Review journal, April 2014

Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys journal, April 2018

Effect of C on the Martensitic Transformation in Fe-C Alloys in the Presence of Pre-Existing Defects: A Molecular Dynamics Study journal, February 2019

Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy journal, October 2013

A molecular dynamics study of the fcc→bcc transformation at fault intersections journal, September 2008

Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys journal, January 2019

Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces journal, January 2017

Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys journal, April 2016

Enhanced hardness and fracture toughness of the laser-solidified FeCoNiCrCuTiMoAlSiB0.5 high-entropy alloy by martensite strengthening journal, August 2013

The Interaction of Point Defects with the Martensitic Transformation: A Prototype of Exotic Multiscale Phenomena journal, February 2002

Coalescence of martensite under uniaxial tension of iron crystallites by atomistic simulations journal, May 2020

A study of microstructure, transformation mechanisms and correlation between microstructure and mechanical properties of a low alloyed TRIP steel journal, May 2004

Deformation Microstructure and Deformation-Induced Martensite in Austenitic Fe-Cr-Ni Alloys Depending on Stacking Fault Energy journal, October 2016

The martensite transformation in stainless steel journal, January 1962

Molecular-dynamics study of the α↔γ phase transition in Fe–C journal, February 2014

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments journal, October 2015

Deformation twinning in face-centred cubic metals journal, March 1961

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes journal, May 2004

Dissecting the Mechanism of Martensitic Transformation via Atomic-Scale Observations journal, August 2014

Understanding pop-in phenomena in FeNi3 nanoindentation journal, December 2015

Strain induced ε-martensite in a Co–Cr–Mo alloy: grain size effects journal, May 1999

Multiscale modeling of nanoindentation-induced instability in FeNi3 crystal journal, May 2015

Modelling of the effects of grain orientation on transformation-induced plasticity in multiphase carbon steels journal, April 2006

The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades journal, September 2016

Deformation mechanisms of mechanically induced phase transformations in iron journal, May 2019

Solid-solid phase transitions and phonon softening in an embedded-atom method model for iron journal, December 2009

Evolution of irradiation-induced strain in an equiatomic NiFe alloy journal, November 2017

Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys journal, February 2016

The influence of grain size on the strain-induced martensite formation in tensile straining of an austenitic 15Cr–9Mn–Ni–Cu stainless steel journal, August 2013

Effect of electronic energy dissipation on strain relaxation in irradiated concentrated solid solution alloys journal, April 2019

Phase field modeling of defects and deformation journal, February 2010

Investigation of strain-induced martensitic transformation in metastable austenite using nanoindentation journal, September 2010

Molecular dynamics study on the nano-void growth in face-centered cubic single crystal copper journal, September 2009

Phase field microelasticity modeling of heterogeneous nucleation and growth in martensitic alloys journal, January 2007

Understanding martensite and twin formation in austenitic steels: A model describing TRIP and TWIP effects journal, April 2017

Deformation-induced martensite formation and dislocation channeling in neutron-irradiated 316 stainless steel journal, August 2007

Deformation-induced martensitic transformation in a 201 austenitic steel: The synergy of stacking fault energy and chemical driving force journal, January 2016

Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys journal, May 2011

Refractory high-entropy alloys journal, September 2010

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Suppression of vacancy cluster growth in concentrated solid solution alloys journal, February 2017

Stress Concentration Around an Ellipsoidal Cavity in an Infinite Body Under Arbitrary Plane Stress Perpendicular to the Axis of Revolution of Cavity journal, September 1947

Variation of stacking fault energy with austenite grain size and its effect on the MS temperature of γ→ε martensitic transformation in Fe–Mn alloy journal, December 1998

Corrosion of high entropy alloys journal, August 2017

Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys journal, May 2018

Role of cavities on deformation-induced martensitic transformation pathways in a laser-welded, neutron irradiated austenitic stainless steel journal, March 2020

Grain orientation dependence of nanoindentation and deformation-induced martensitic phase transformation in neutron irradiated AISI 304L stainless steel journal, March 2019

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Molecular dynamics simulations of fcc-to-bcc transformation in pure iron: a review journal, July 2016

LX. A mechanism for the growth of deformation twins in crystals journal, June 1951

Reversible deformation-induced martensitic transformation in Al0.6CoCrFeNi high-entropy alloy investigated by in situ synchrotron-based high-energy X-ray diffraction journal, April 2017

High dislocation density–induced large ductility in deformed and partitioned steels journal, August 2017

Composition and Grain Size Dependencies of Strain-induced Martensitic Transformation in Metastable Austenitic Stainless Steels [準安定オーステナイトステンレス鋼における加工誘起マルテンサイト変態の組成および結晶粒度依存性] journal, January 1977

Effects of strain state on the kinetics of strain-induced martensite in steels journal, September 1998

A fracture-resistant high-entropy alloy for cryogenic applications journal, September 2014

Stress induced martensitic transition in a molecular dynamics model of α‐iron journal, April 1992

The role of irradiation on deformation-induced martensitic phase transformations in face-centered cubic alloys journal, April 2020

Helium Nanobubbles Enhance Superelasticity and Retard Shear Localization in Small-Volume Shape Memory Alloy journal, May 2017

Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys journal, March 2014

Effects of Strain State and Strain Rate on Deformation-Induced Transformation in 304 Stainless Steel: Part I. Magnetic Measurements and Mechanical Behavior
journal, April 1982

The fracture toughness of TRIP-assisted multiphase steels
journal, September 2008

Transformation-assisted hydrogen desorption during deformation in steels: Examples of α′- and ε-Martensite
journal, November 2019

Strain localization at dislocation channel–grain boundary intersections in irradiated stainless steel
journal, May 2014

Martensitic transformations in 304 stainless steel after implantation with helium, hydrogen and deuterium
journal, March 1989

Effects of electronic excitation on cascade dynamics in nickel–iron and nickel–palladium systems
journal, September 2017

Microstructural development in equiatomic multicomponent alloys
journal, July 2004

Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy
journal, November 2011

Transformation behavior of TRIP steels
journal, May 1978

Mössbauer and TEM study of martensitic transformations in ion implanted 17/7 stainless steel
journal, January 1987

Stress Distribution in and Around Spheroidal Inclusions and Voids at Finite Concentration
journal, September 1986

Atomistic dynamics of the bcc↔fcc phase transition in iron: Competition of homo- and heterogeneous phase growth
journal, January 2014

Effect of microstructural and environmental variables on ductility of austenitic stainless steels
journal, March 2021

Alloying effects on low‒energy recoil events in concentrated solid‒solution alloys
journal, February 2020

Effect of strain rate on the strain-induced γ → α′-martensite transformation and mechanical properties of austenitic stainless steels
journal, February 2005

High-Entropy Alloys: A Critical Review
journal, April 2014

Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys
journal, April 2018

Effect of C on the Martensitic Transformation in Fe-C Alloys in the Presence of Pre-Existing Defects: A Molecular Dynamics Study
journal, February 2019

Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy
journal, October 2013

A molecular dynamics study of the fcc→bcc transformation at fault intersections
journal, September 2008

Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys
journal, January 2019

Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
journal, January 2017

Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
journal, April 2016

Enhanced hardness and fracture toughness of the laser-solidified FeCoNiCrCuTiMoAlSiB0.5 high-entropy alloy by martensite strengthening
journal, August 2013

The Interaction of Point Defects with the Martensitic Transformation: A Prototype of Exotic Multiscale Phenomena
journal, February 2002

Coalescence of martensite under uniaxial tension of iron crystallites by atomistic simulations
journal, May 2020

A study of microstructure, transformation mechanisms and correlation between microstructure and mechanical properties of a low alloyed TRIP steel
journal, May 2004

Deformation Microstructure and Deformation-Induced Martensite in Austenitic Fe-Cr-Ni Alloys Depending on Stacking Fault Energy
journal, October 2016

The martensite transformation in stainless steel
journal, January 1962

Molecular-dynamics study of the α↔γ phase transition in Fe–C
journal, February 2014

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments
journal, October 2015

Deformation twinning in face-centred cubic metals
journal, March 1961

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004

Dissecting the Mechanism of Martensitic Transformation via Atomic-Scale Observations
journal, August 2014

Understanding pop-in phenomena in FeNi3 nanoindentation
journal, December 2015

Strain induced ε-martensite in a Co–Cr–Mo alloy: grain size effects
journal, May 1999

Multiscale modeling of nanoindentation-induced instability in FeNi3 crystal
journal, May 2015

Modelling of the effects of grain orientation on transformation-induced plasticity in multiphase carbon steels
journal, April 2006

The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades
journal, September 2016

Deformation mechanisms of mechanically induced phase transformations in iron
journal, May 2019

Solid-solid phase transitions and phonon softening in an embedded-atom method model for iron
journal, December 2009

Evolution of irradiation-induced strain in an equiatomic NiFe alloy
journal, November 2017

Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys
journal, February 2016

The influence of grain size on the strain-induced martensite formation in tensile straining of an austenitic 15Cr–9Mn–Ni–Cu stainless steel
journal, August 2013

Effect of electronic energy dissipation on strain relaxation in irradiated concentrated solid solution alloys
journal, April 2019

Phase field modeling of defects and deformation
journal, February 2010

Investigation of strain-induced martensitic transformation in metastable austenite using nanoindentation
journal, September 2010

Molecular dynamics study on the nano-void growth in face-centered cubic single crystal copper
journal, September 2009

Phase field microelasticity modeling of heterogeneous nucleation and growth in martensitic alloys
journal, January 2007

Understanding martensite and twin formation in austenitic steels: A model describing TRIP and TWIP effects
journal, April 2017

Deformation-induced martensite formation and dislocation channeling in neutron-irradiated 316 stainless steel
journal, August 2007

Deformation-induced martensitic transformation in a 201 austenitic steel: The synergy of stacking fault energy and chemical driving force
journal, January 2016

Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys
journal, May 2011

Refractory high-entropy alloys
journal, September 2010

Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures
journal, December 2014

Suppression of vacancy cluster growth in concentrated solid solution alloys
journal, February 2017

Stress Concentration Around an Ellipsoidal Cavity in an Infinite Body Under Arbitrary Plane Stress Perpendicular to the Axis of Revolution of Cavity
journal, September 1947

Variation of stacking fault energy with austenite grain size and its effect on the MS temperature of γ→ε martensitic transformation in Fe–Mn alloy
journal, December 1998

Corrosion of high entropy alloys
journal, August 2017

Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys
journal, May 2018

Role of cavities on deformation-induced martensitic transformation pathways in a laser-welded, neutron irradiated austenitic stainless steel
journal, March 2020

Grain orientation dependence of nanoindentation and deformation-induced martensitic phase transformation in neutron irradiated AISI 304L stainless steel
journal, March 2019

Thermophysical properties of Ni-containing single-phase concentrated solid solution alloys
journal, March 2017

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

Novel medium-Mn (austenite + martensite) duplex hot-rolled steel achieving 1.6 GPa strength with 20 % ductility by Mn-segregation-induced TRIP mechanism
journal, April 2018

Shape memory in Cu-based alloys: phenomenological behavior at the mesoscale level and interaction of martensitic transformation with structural defects in Cu-Zn-Al
journal, July 1999

Molecular dynamics simulations of fcc-to-bcc transformation in pure iron: a review
journal, July 2016

LX. A mechanism for the growth of deformation twins in crystals
journal, June 1951

Reversible deformation-induced martensitic transformation in Al0.6CoCrFeNi high-entropy alloy investigated by in situ synchrotron-based high-energy X-ray diffraction
journal, April 2017

High dislocation density–induced large ductility in deformed and partitioned steels
journal, August 2017

Composition and Grain Size Dependencies of Strain-induced Martensitic Transformation in Metastable Austenitic Stainless Steels [準安定オーステナイトステンレス鋼における加工誘起マルテンサイト変態の組成および結晶粒度依存性]
journal, January 1977

Effects of strain state on the kinetics of strain-induced martensite in steels
journal, September 1998

A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014

Stress induced martensitic transition in a molecular dynamics model of α‐iron
journal, April 1992

The role of irradiation on deformation-induced martensitic phase transformations in face-centered cubic alloys
journal, April 2020

Helium Nanobubbles Enhance Superelasticity and Retard Shear Localization in Small-Volume Shape Memory Alloy
journal, May 2017

Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys
journal, March 2014

Phase stability, physical properties and strengthening mechanisms of concentrated solid solution alloys
journal, October 2017

Martensite transformation in antimony implanted stainless steel
journal, May 1982

Stress-assisted isothermal martensitic transformation: Application to TRIP steels
journal, November 1982