Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales

Zhao, Yue; Dezerald, Lucile; Pozuelo, Marta; Zhou, Xinran; Marian, Jaime

doi:10.1038/s41467-020-15085-3

Title: Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales

Abstract

Abstract The Portevin-Le Chatelier (PLC) effect is a phenomenon by which plastic slip in metallic materials becomes unstable, resulting in jerky flow and the onset of inhomogeneous deformation. The PLC effect is thought to be fundamentally caused by the dynamic interplay between dislocations and solute atoms. However, this interplay is almost always inaccessible experimentally due to the extremely fine length and time scales over which it occurs. In this paper, simulations of jerky flow in W-O interstitial solid solutions reveal three dynamic regimes emerging from the simulated strain rate-temperature space: one resembling standard solid solution strengthening, another one mimicking solute cloud formation, and a third one where dislocation/solute coevolution leads to jerky flow as a precursor of dynamic strain aging. The simulations are carried out in a stochastic framework that naturally captures rare events in a rigorous manner, providing atomistic resolution over diffusive time scales using no adjustable parameters.

Authors:

Zhao, Yue;

; Pozuelo, Marta; Zhou, Xinran;

Publication Date:: Fri Mar 06 00:00:00 EST 2020

Research Org.:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1619582

Alternate Identifier(s):: OSTI ID: 1802472

Grant/Contract Number:: SC0012774

Resource Type:: Published Article

Journal Name:: Nature Communications

Additional Journal Information:: Journal Name: Nature Communications Journal Volume: 11 Journal Issue: 1; Journal ID: ISSN 2041-1723

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Subject:: 36 MATERIALS SCIENCE; Science & Technology - Other Topics

Citation Formats


                    Zhao, Yue, Dezerald, Lucile, Pozuelo, Marta, Zhou, Xinran, and Marian, Jaime. Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales.  United Kingdom: N. p., 2020. 
Web.  doi:10.1038/s41467-020-15085-3.

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                    Zhao, Yue, Dezerald, Lucile, Pozuelo, Marta, Zhou, Xinran, & Marian, Jaime. Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales.  United Kingdom.  https://doi.org/10.1038/s41467-020-15085-3

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                    Zhao, Yue, Dezerald, Lucile, Pozuelo, Marta, Zhou, Xinran, and Marian, Jaime. Fri .  
"Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales".  United Kingdom.  https://doi.org/10.1038/s41467-020-15085-3.

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@article{osti_1619582,

  title        = {Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales},

  author       = {Zhao, Yue and Dezerald, Lucile and Pozuelo, Marta and Zhou, Xinran and Marian, Jaime},

  abstractNote = {Abstract The Portevin-Le Chatelier (PLC) effect is a phenomenon by which plastic slip in metallic materials becomes unstable, resulting in jerky flow and the onset of inhomogeneous deformation. The PLC effect is thought to be fundamentally caused by the dynamic interplay between dislocations and solute atoms. However, this interplay is almost always inaccessible experimentally due to the extremely fine length and time scales over which it occurs. In this paper, simulations of jerky flow in W-O interstitial solid solutions reveal three dynamic regimes emerging from the simulated strain rate-temperature space: one resembling standard solid solution strengthening, another one mimicking solute cloud formation, and a third one where dislocation/solute coevolution leads to jerky flow as a precursor of dynamic strain aging. The simulations are carried out in a stochastic framework that naturally captures rare events in a rigorous manner, providing atomistic resolution over diffusive time scales using no adjustable parameters.},

  doi          = {10.1038/s41467-020-15085-3},

  journal      = {Nature Communications},

  number       = 1,

  volume       = 11,

  place        = {United Kingdom},

  year         = {Fri Mar 06 00:00:00 EST 2020},

  month        = {Fri Mar 06 00:00:00 EST 2020}

}

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Title: Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales

Abstract

Citation Formats

Dynamic strain aging caused by a new Peierls mechanism at high-temperature in iron journal, January 2015

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Current theoretical approaches to collective behavior of dislocations journal, March 2007

On the Portevin-Le Chatelier Effect Due to Snoek Strain Aging in the Niobium Oxygen System journal, February 1983

Dynamic strain ageing in iron alloys: The shielding effect of carbon journal, June 2016

Attractive interaction between interstitial solutes and screw dislocations in bcc iron from first principles journal, June 2018

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Solution softening mechanism of iridium and rhenium in tungsten at room temperature journal, January 1991

Slip statistics of dislocation avalanches under different loading modes journal, April 2015

The Portevin-Le Chatelier effect in hydrogen charged nickel journal, April 1964

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Dislocation glide in model Ni ( Al ) solid solutions by molecular dynamics journal, August 2004

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Serrated flow in nanostructured binary Mg-Al alloys journal, January 2017

Dynamic Strain Aging and the Wire Drawing of Low Carbon Steel Rods. journal, January 1995

Strengthening to softening transition in lath martensite journal, March 2019

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Ab initio molecular dynamics simulation of hydrogen diffusion in α -iron journal, April 2010

The flow stress of iron and its dependence on impurities journal, July 1959

Ab initiomolecular dynamics for liquid metals journal, January 1993

Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations journal, July 2006

An in situ study of hardening and softening of iron by carbon interstitials journal, July 2011

Kinetic Monte Carlo method for dislocation migration in the presence of solute journal, January 2005

Diffusion of interstitial hydrogen into and through bcc Fe from first principles journal, August 2004

Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations journal, March 2016

Plastic anisotropy and dislocation trajectory in BCC metals journal, May 2016

Universality beyond power laws and the average avalanche shape journal, January 2011

Dynamic transitions from smooth to rough to twinning in dislocation motion journal, February 2004

The solubility of oxygen in transition metal alloys journal, February 1962

Avalanche statistics and the intermittent-to-smooth transition in microplasticity journal, August 2019

Observation of lüders bands in single crystals journal, November 1993

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W journal, June 2013

Helium segregation to screw and edge dislocations in α-iron and their yield strength journal, February 2015

Portevin—Le Chatelier effect in Al-Si binary alloys journal, September 1986

Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations journal, February 2015

Strain aging embrittlement of the ordered intermetallic compound NiAl journal, October 1993

Dislocation Core Energies and Core Fields from First Principles journal, February 2009

Stochastic simulation of dislocation glide in tantalum and Ta-based alloys journal, June 2005

Dislocation motion in the presence of diffusing solutes: a computer simulation study journal, May 2000

Intermittent dynamics in complex systems driven to depletion journal, March 2018

A mechanism for the negative strain-rate sensitivity of dilute solid solutions journal, July 2004

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Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron journal, October 2011

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Propagative instabilities: An experimental view journal, November 1993

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Lüders bands in deformed silicon crystals journal, July 1979

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Current theoretical approaches to collective behavior of dislocations
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On the Portevin-Le Chatelier Effect Due to Snoek Strain Aging in the Niobium Oxygen System
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Attractive interaction between interstitial solutes and screw dislocations in bcc iron from first principles
journal, June 2018

The twin mechanism of Portevin Le Chatelier in Mg–5Li–3Al–1.5Zn–2RE alloy
journal, July 2011

Solution softening mechanism of iridium and rhenium in tungsten at room temperature
journal, January 1991

Slip statistics of dislocation avalanches under different loading modes
journal, April 2015

The Portevin-Le Chatelier effect in hydrogen charged nickel
journal, April 1964

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Dislocation glide in model $Ni (Al)$ solid solutions by molecular dynamics
journal, August 2004

The portevin-Le Chatelier effect in deformation with constant stress rate
journal, March 1985

Serrated flow in nanostructured binary Mg-Al alloys
journal, January 2017

Dynamic Strain Aging and the Wire Drawing of Low Carbon Steel Rods.
journal, January 1995

Strengthening to softening transition in lath martensite
journal, March 2019

Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys
journal, November 2015

Ab initio molecular dynamics simulation of hydrogen diffusion in $α$ -iron
journal, April 2010

The flow stress of iron and its dependence on impurities
journal, July 1959

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations
journal, July 2006

An in situ study of hardening and softening of iron by carbon interstitials
journal, July 2011

Kinetic Monte Carlo method for dislocation migration in the presence of solute
journal, January 2005

Diffusion of interstitial hydrogen into and through bcc Fe from first principles
journal, August 2004

Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations
journal, March 2016

Plastic anisotropy and dislocation trajectory in BCC metals
journal, May 2016

Universality beyond power laws and the average avalanche shape
journal, January 2011

Dynamic transitions from smooth to rough to twinning in dislocation motion
journal, February 2004

The solubility of oxygen in transition metal alloys
journal, February 1962

Avalanche statistics and the intermittent-to-smooth transition in microplasticity
journal, August 2019

Observation of lüders bands in single crystals
journal, November 1993

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W
journal, June 2013

Helium segregation to screw and edge dislocations in α-iron and their yield strength
journal, February 2015

Portevin—Le Chatelier effect in Al-Si binary alloys
journal, September 1986

Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations
journal, February 2015

Strain aging embrittlement of the ordered intermetallic compound NiAl
journal, October 1993

Dislocation Core Energies and Core Fields from First Principles
journal, February 2009

Stochastic simulation of dislocation glide in tantalum and Ta-based alloys
journal, June 2005

Dislocation motion in the presence of diffusing solutes: a computer simulation study
journal, May 2000

Intermittent dynamics in complex systems driven to depletion
journal, March 2018

A mechanism for the negative strain-rate sensitivity of dilute solid solutions
journal, July 2004

Molecular dynamics study of solute strengthening in Al/Mg alloys
journal, August 2006

Dynamic strain aging in a tungsten heavy metal
journal, November 1996

Dislocation structures in single-crystal tungsten and tungsten alloys
journal, May 1970

Ab initio modeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals
journal, January 2014

Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron
journal, October 2011

The Portevin-Le chatelier effect in vanadium
journal, June 1971

Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten
journal, February 2019

Solid solution softening and hardening
journal, November 1973

Propagative instabilities: An experimental view
journal, November 1993

Thermomechanical response of HSLA-65 steel plates: experiments and modeling
journal, February 2005

Serrated flow behavior in tungsten heavy alloy
journal, October 2015

Solute effects on dislocation glide in metals
journal, March 2003

Quantitative prediction of solute strengthening in aluminium alloys
journal, August 2010

Intermittent MHD structures and classical discontinuities
journal, January 2008

Temperature and high strain rate dependence of tensile deformation behavior in single-crystal iron from dislocation dynamics simulations
journal, May 2014

Controlling Strain Bursts and Avalanches at the Nano- to Micrometer Scale
journal, October 2016

Low-temperature softening in body-centered cubic alloys
journal, January 1980

Investigating the Portevin–Le Châtelier effect in strain rate and stress rate controlled tests by the acoustic emission and laser extensometry techniques
journal, July 2007

Lüders bands in deformed silicon crystals
journal, July 1979