Modal analysis of dislocation vibration and reaction attempt frequency

Sobie, Cameron; Capolungo, Laurent; McDowell, David L.; Martinez, Enrique

doi:10.1016/j.actamat.2017.02.005

Title: Modal analysis of dislocation vibration and reaction attempt frequency

Abstract

Transition state theory is a fundamental approach for temporal coarse-graining. It estimates the reaction rate for a transition processes by quantifying the activation free energy and attempt frequency for the unit process. To calculate the transition rate of a gliding dislocation, the attempt frequency is often obtained from line tension estimates of dislocation vibrations, a highly simplified model of dislocation behavior. This work revisits the calculation of attempt frequency for a dislocation bypassing an obstacle, in this case a self-interstitial atom (SIA) loop. First, a direct calculation of the vibrational characteristics of a finite pinned dislocation segment is compared to line tension estimates before moving to the more complex case of dislocation-obstacle bypass. The entropic factor associated with the attempt frequency is calculated for a finite dislocation segment and for an infinite glide dislocation interacting with an SIA loop. Lastly, it is found to be dislocation length independent for three cases of dislocation-self interstitial atom (SIA) loop interactions.

Authors:

Sobie, Cameron ^[1];

^[2]; McDowell, David L. ^[3];

^[2]

Georgia Inst. of Technology, Metz (France)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)

Publication Date:: Sat Feb 04 00:00:00 EST 2017

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

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE)

OSTI Identifier:: 1343712

Report Number(s):: LA-UR-16-26394
Journal ID: ISSN 1359-6454

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 134; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; dislocation; thermal activation; attempt frequency; modal analysis

Citation Formats


                    Sobie, Cameron, Capolungo, Laurent, McDowell, David L., and Martinez, Enrique. Modal analysis of dislocation vibration and reaction attempt frequency.  United States: N. p., 2017. 
Web.  doi:10.1016/j.actamat.2017.02.005.

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                    Sobie, Cameron, Capolungo, Laurent, McDowell, David L., & Martinez, Enrique. Modal analysis of dislocation vibration and reaction attempt frequency.  United States.  https://doi.org/10.1016/j.actamat.2017.02.005

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                    Sobie, Cameron, Capolungo, Laurent, McDowell, David L., and Martinez, Enrique. Sat .  
"Modal analysis of dislocation vibration and reaction attempt frequency".  United States.  https://doi.org/10.1016/j.actamat.2017.02.005.  https://www.osti.gov/servlets/purl/1343712.

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@article{osti_1343712,

  title        = {Modal analysis of dislocation vibration and reaction attempt frequency},

  author       = {Sobie, Cameron and Capolungo, Laurent and McDowell, David L. and Martinez, Enrique},

  abstractNote = {Transition state theory is a fundamental approach for temporal coarse-graining. It estimates the reaction rate for a transition processes by quantifying the activation free energy and attempt frequency for the unit process. To calculate the transition rate of a gliding dislocation, the attempt frequency is often obtained from line tension estimates of dislocation vibrations, a highly simplified model of dislocation behavior. This work revisits the calculation of attempt frequency for a dislocation bypassing an obstacle, in this case a self-interstitial atom (SIA) loop. First, a direct calculation of the vibrational characteristics of a finite pinned dislocation segment is compared to line tension estimates before moving to the more complex case of dislocation-obstacle bypass. The entropic factor associated with the attempt frequency is calculated for a finite dislocation segment and for an infinite glide dislocation interacting with an SIA loop. Lastly, it is found to be dislocation length independent for three cases of dislocation-self interstitial atom (SIA) loop interactions.},

  doi          = {10.1016/j.actamat.2017.02.005},

  journal      = {Acta Materialia},

  number       = ,

  volume       = 134,

  place        = {United States},

  year         = {Sat Feb 04 00:00:00 EST 2017},

  month        = {Sat Feb 04 00:00:00 EST 2017}

}

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https://doi.org/10.1016/j.actamat.2017.02.005

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Cited by: 14 works

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Works referencing / citing this record:

Hierarchical top-down bottom-up calibration with consideration for uncertainty and inter-scale discrepancy of Peierls stress of bcc Fe
journal, June 2019

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Title: Modal analysis of dislocation vibration and reaction attempt frequency

Abstract

Citation Formats

Creep deformation characterization of heat resistant steel by stress change test journal, September 2009

Laws for Work-Hardening and Low-Temperature Creep journal, January 1976

Kinetics of flow and strain-hardening journal, November 1981

A constitutive model for fcc crystals with application to polycrystalline OFHC copper journal, December 1998

Realistic constitutive relations for metal plasticity journal, October 2001

Thermomechanical response of DH-36 structural steel over a wide range of strain rates and temperatures journal, November 2003

A constitutive model for fcc single crystals based on dislocation densities and its application to uniaxial compression of aluminium single crystals journal, July 2004

Discrete dislocation density modelling of single phase FCC polycrystal aggregates journal, November 2004

A model for finite-deformation nonlinear thermomechanical response of single crystal copper under shock conditions journal, September 2013

Transfer of molecular dynamics data to dislocation dynamics to assess dislocation–dislocation loop interaction in iron journal, October 2013

Entropy Factors for Thermally Activated Unpinning of Dislocations journal, September 1964

A non-singular continuum theory of dislocations journal, March 2006

Frequency factors and isotope effects in solid state rate processes journal, January 1957

The role of elastic anisotropy on plasticity in hcp metals: a three-dimensional dislocation dynamics study journal, October 2010

Elastic fields of dislocation loops in three-dimensional anisotropic bimaterials journal, March 2012

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

Dose dependence of defect accumulation in neutron irradiated copper and iron journal, December 2002

Microstructure of neutron-irradiated iron before and after tensile deformation journal, June 2006

Transmission electron microscopy study on neutron irradiated pure iron and RPV model alloys journal, April 2010

On the correlation between irradiation-induced microstructural features and the hardening of reactor pressure vessel steels journal, November 2010

Application of a three-feature dispersed-barrier hardening model to neutron-irradiated Fe–Cr model alloys journal, May 2014

A dislocation dynamics study of the transition from homogeneous to heterogeneous deformation in irradiated body-centered cubic iron journal, May 2012

Simulation of the interaction between an edge dislocation and a 〈100〉 interstitial dislocation loop in α-iron journal, October 2008

MD modeling of defects in Fe and their interactions journal, December 2003

Interaction Analysis between Edge Dislocation and Self Interstitial Type Dislocation Loop in BCC Iron Using Molecular Dynamics journal, January 2005

Computer simulation of reactions between an edge dislocation and glissile self-interstitial clusters in iron journal, September 2006

Molecular dynamics simulations of the interactions between screw dislocations and self-interstitial clusters in body-centered cubic Fe journal, July 2008

Interaction of an edge dislocation with voids in α-iron modelled with different interatomic potentials journal, October 2008

Chapter 88 Dislocation–Obstacle Interactions at the Atomic Level book, January 2009

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Atomic-scale mechanisms of void hardening in bcc and fcc metals journal, March 2010

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Thermal activation of dislocations in large scale obstacle bypass journal, August 2017

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Stress and strain relaxation in magnesium AZ31 rolled plate: In-situ neutron measurement and elastic viscoplastic polycrystal modeling journal, April 2016

Hierarchical top-down bottom-up calibration with consideration for uncertainty and inter-scale discrepancy of Peierls stress of bcc Fe journal, June 2019

Creep deformation characterization of heat resistant steel by stress change test
journal, September 2009

Laws for Work-Hardening and Low-Temperature Creep
journal, January 1976

Kinetics of flow and strain-hardening
journal, November 1981

A constitutive model for fcc crystals with application to polycrystalline OFHC copper
journal, December 1998

Realistic constitutive relations for metal plasticity
journal, October 2001

Thermomechanical response of DH-36 structural steel over a wide range of strain rates and temperatures
journal, November 2003

A constitutive model for fcc single crystals based on dislocation densities and its application to uniaxial compression of aluminium single crystals
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Discrete dislocation density modelling of single phase FCC polycrystal aggregates
journal, November 2004

A model for finite-deformation nonlinear thermomechanical response of single crystal copper under shock conditions
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Transfer of molecular dynamics data to dislocation dynamics to assess dislocation–dislocation loop interaction in iron
journal, October 2013

Entropy Factors for Thermally Activated Unpinning of Dislocations
journal, September 1964

A non-singular continuum theory of dislocations
journal, March 2006

Frequency factors and isotope effects in solid state rate processes
journal, January 1957

The role of elastic anisotropy on plasticity in hcp metals: a three-dimensional dislocation dynamics study
journal, October 2010

Elastic fields of dislocation loops in three-dimensional anisotropic bimaterials
journal, March 2012

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Dose dependence of defect accumulation in neutron irradiated copper and iron
journal, December 2002

Microstructure of neutron-irradiated iron before and after tensile deformation
journal, June 2006

Transmission electron microscopy study on neutron irradiated pure iron and RPV model alloys
journal, April 2010

On the correlation between irradiation-induced microstructural features and the hardening of reactor pressure vessel steels
journal, November 2010

Application of a three-feature dispersed-barrier hardening model to neutron-irradiated Fe–Cr model alloys
journal, May 2014

A dislocation dynamics study of the transition from homogeneous to heterogeneous deformation in irradiated body-centered cubic iron
journal, May 2012

Simulation of the interaction between an edge dislocation and a 〈100〉 interstitial dislocation loop in α-iron
journal, October 2008

MD modeling of defects in Fe and their interactions
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Interaction Analysis between Edge Dislocation and Self Interstitial Type Dislocation Loop in BCC Iron Using Molecular Dynamics
journal, January 2005

Computer simulation of reactions between an edge dislocation and glissile self-interstitial clusters in iron
journal, September 2006

Molecular dynamics simulations of the interactions between screw dislocations and self-interstitial clusters in body-centered cubic Fe
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Interaction of an edge dislocation with voids in α-iron modelled with different interatomic potentials
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Chapter 88 Dislocation–Obstacle Interactions at the Atomic Level
book, January 2009

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journal, August 2017

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