Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum

Spataru, Dan C.; Chu, Kevin; Sills, Ryan B.; Zhou, Xiaowang

doi:10.1007/s11837-020-04213-5

Title: Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum

Abstract

Aluminum alloys are being explored as lightweight structural materials for use in hydrogen-containing environments. In this paper, to understand hydrogen effects on deformation, we perform molecular statics studies of the hydrogen Cottrell atmosphere around edge dislocations in aluminum. First, we calculate the hydrogen binding energies at all interstitial sites in a periodic aluminum crystal containing an edge dislocation dipole. This allows us to use the Boltzmann equation to quantify the hydrogen Cottrell atmosphere. Based on these binding energies, we then construct a continuum model to study the kinetics of the hydrogen Cottrell atmosphere formation. Finally, we compare our results with existing theories and discuss the effects of hydrogen on deformation of aluminum-based alloys.

Authors:

Spataru, Dan C. ^[1]; Chu, Kevin ^[2]; Sills, Ryan B. ^[3];

^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)
Rutgers Univ., Piscataway, NJ (United States)

Publication Date:: Thu May 21 00:00:00 EDT 2020

Research Org.:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office; USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1639049

Report Number(s):: SAND-2019-13181J
Journal ID: ISSN 1047-4838; 680892

Grant/Contract Number:: AC04-94AL85000; NA0003525

Resource Type:: Accepted Manuscript

Journal Name:: JOM. Journal of the Minerals, Metals & Materials Society

Additional Journal Information:: Journal Volume: 72; Journal Issue: 8; Journal ID: ISSN 1047-4838

Publisher:: Springer

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Spataru, Dan C., Chu, Kevin, Sills, Ryan B., and Zhou, Xiaowang. Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum.  United States: N. p., 2020. 
Web.  doi:10.1007/s11837-020-04213-5.

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                    Spataru, Dan C., Chu, Kevin, Sills, Ryan B., & Zhou, Xiaowang. Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum.  United States.  https://doi.org/10.1007/s11837-020-04213-5

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                    Spataru, Dan C., Chu, Kevin, Sills, Ryan B., and Zhou, Xiaowang. Thu .  
"Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum".  United States.  https://doi.org/10.1007/s11837-020-04213-5.  https://www.osti.gov/servlets/purl/1639049.

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@article{osti_1639049,

  title        = {Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum},

  author       = {Spataru, Dan C. and Chu, Kevin and Sills, Ryan B. and Zhou, Xiaowang},

  abstractNote = {Aluminum alloys are being explored as lightweight structural materials for use in hydrogen-containing environments. In this paper, to understand hydrogen effects on deformation, we perform molecular statics studies of the hydrogen Cottrell atmosphere around edge dislocations in aluminum. First, we calculate the hydrogen binding energies at all interstitial sites in a periodic aluminum crystal containing an edge dislocation dipole. This allows us to use the Boltzmann equation to quantify the hydrogen Cottrell atmosphere. Based on these binding energies, we then construct a continuum model to study the kinetics of the hydrogen Cottrell atmosphere formation. Finally, we compare our results with existing theories and discuss the effects of hydrogen on deformation of aluminum-based alloys.},

  doi          = {10.1007/s11837-020-04213-5},

  journal      = {JOM. Journal of the Minerals, Metals & Materials Society},

  number       = 8,

  volume       = 72,

  place        = {United States},

  year         = {Thu May 21 00:00:00 EDT 2020},

  month        = {Thu May 21 00:00:00 EDT 2020}

}

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Title: Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum

Abstract

Citation Formats

The key role played by dislocation core radius and energy in hydrogen interaction with dislocations journal, February 2020

On the theory of the portevin-le chatelier effect journal, November 1981

Quantifying the effect of hydrogen on dislocation dynamics: A three-dimensional discrete dislocation dynamics framework journal, March 2018

The effect of hydrogen atoms on the screw dislocation mobility in bcc iron: A first-principles study journal, October 2013

Kinetics of static strain aging in polycrystalline NiAl-based alloys journal, January 1996

Theory of the effect of dynamic strain aging on mechanical properties journal, July 1975

Hydrogen embrittlement I. Analysis of hydrogen-enhanced localized plasticity: Effect of hydrogen on the velocity of screw dislocations in α -Fe journal, August 2017

Dislocation Theory of Yielding and Strain Ageing of Iron journal, January 1949

Hydrogen Embrittlement Understood journal, March 2015

Hydrogen diffusion and trapping in a low copper 7xxx aluminium alloy investigated by Scanning Kelvin Probe Force Microscopy journal, October 2017

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory journal, August 2008

Formation of carbon Cottrell atmospheres and their effect on the stress field around an edge dislocation journal, March 2017

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

Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H–H interactions and the formation of local hydrides journal, May 2011

A model for the flow stress and strain rate sensitivity of a substitutional alloy—Cu-3.1 at.% Sn journal, January 1983

Discrete dislocation plasticity HELPs understand hydrogen effects in bcc materials journal, February 2019

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

A simple empirical N -body potential for transition metals journal, July 1984

The effect of grain size on the elevated temperature yield strength of polycrystalline aluminum journal, December 1991

Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals journal, November 2012

Hydrogen Solubility, Diffusion and Trapping in High Purity Aluminum and Selected Al-Base Alloys journal, May 2000

A predictive mechanism for dynamic strain ageing in aluminium–magnesium alloys journal, October 2006

Solute-defect interactions in Al-Mg alloys from diffusive variational Gaussian calculations journal, November 2014

Modeling a distribution of point defects as misfitting inclusions in stressed solids journal, May 2014

The effect of hydrogen on dislocation dynamics journal, November 1999

Interactions between carbon solutes and dislocations in bcc iron journal, September 2010

Solute strengthening of both mobile and forest dislocations: The origin of dynamic strain aging in fcc metals journal, September 2008

Solute segregation kinetics and dislocation depinning in a binary alloy journal, June 2015

Quantum-to-continuum prediction of ductility loss in aluminium–magnesium alloys due to dynamic strain aging journal, August 2014

Computer simulation of interaction of an edge dislocation with a carbon interstitial in α-iron and effects on glide journal, January 2007

Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum journal, March 2016

Atomistic study of pipe diffusion in Al–Mg alloys journal, January 2004

Mechanisms of hydrogen-enhanced localized plasticity: An atomistic study using α-Fe as a model system journal, April 2014

Mechanics of the hydrogendashdislocationdashimpurity interactions—I. Increasing shear modulus journal, January 1995

A bond-order potential for the Al–Cu–H ternary system journal, January 2018

Effect of the stress field of an edge dislocation on carbon diffusion in α -iron: Coupling molecular statics and atomistic kinetic Monte Carlo journal, August 2010

The key role played by dislocation core radius and energy in hydrogen interaction with dislocations
journal, February 2020

On the theory of the portevin-le chatelier effect
journal, November 1981

Quantifying the effect of hydrogen on dislocation dynamics: A three-dimensional discrete dislocation dynamics framework
journal, March 2018

The effect of hydrogen atoms on the screw dislocation mobility in bcc iron: A first-principles study
journal, October 2013

Kinetics of static strain aging in polycrystalline NiAl-based alloys
journal, January 1996

Theory of the effect of dynamic strain aging on mechanical properties
journal, July 1975

Hydrogen embrittlement I. Analysis of hydrogen-enhanced localized plasticity: Effect of hydrogen on the velocity of screw dislocations in $α$ -Fe
journal, August 2017

Dislocation Theory of Yielding and Strain Ageing of Iron
journal, January 1949

Hydrogen Embrittlement Understood
journal, March 2015

Hydrogen diffusion and trapping in a low copper 7xxx aluminium alloy investigated by Scanning Kelvin Probe Force Microscopy
journal, October 2017

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory
journal, August 2008

Formation of carbon Cottrell atmospheres and their effect on the stress field around an edge dislocation
journal, March 2017

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

Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H–H interactions and the formation of local hydrides
journal, May 2011

A model for the flow stress and strain rate sensitivity of a substitutional alloy—Cu-3.1 at.% Sn
journal, January 1983

Discrete dislocation plasticity HELPs understand hydrogen effects in bcc materials
journal, February 2019

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

A simple empirical N -body potential for transition metals
journal, July 1984

The effect of grain size on the elevated temperature yield strength of polycrystalline aluminum
journal, December 1991

Atomistic simulations of the interactions of hydrogen with dislocations in fcc metals
journal, November 2012

Hydrogen Solubility, Diffusion and Trapping in High Purity Aluminum and Selected Al-Base Alloys
journal, May 2000

A predictive mechanism for dynamic strain ageing in aluminium–magnesium alloys
journal, October 2006

Solute-defect interactions in Al-Mg alloys from diffusive variational Gaussian calculations
journal, November 2014

Modeling a distribution of point defects as misfitting inclusions in stressed solids
journal, May 2014

The effect of hydrogen on dislocation dynamics
journal, November 1999

Interactions between carbon solutes and dislocations in bcc iron
journal, September 2010

Solute strengthening of both mobile and forest dislocations: The origin of dynamic strain aging in fcc metals
journal, September 2008

Solute segregation kinetics and dislocation depinning in a binary alloy
journal, June 2015

Quantum-to-continuum prediction of ductility loss in aluminium–magnesium alloys due to dynamic strain aging
journal, August 2014

Computer simulation of interaction of an edge dislocation with a carbon interstitial in α-iron and effects on glide
journal, January 2007

Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum
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Atomistic study of pipe diffusion in Al–Mg alloys
journal, January 2004

Mechanisms of hydrogen-enhanced localized plasticity: An atomistic study using α-Fe as a model system
journal, April 2014

Mechanics of the hydrogendashdislocationdashimpurity interactions—I. Increasing shear modulus
journal, January 1995

A bond-order potential for the Al–Cu–H ternary system
journal, January 2018

Effect of the stress field of an edge dislocation on carbon diffusion in $α$ -iron: Coupling molecular statics and atomistic kinetic Monte Carlo
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