Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review

Kohnert, Aaron Anthony; Wirth, Brian D.; Capolungo, Laurent

doi:10.1016/j.commatsci.2018.02.049

Title: Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review

Abstract

As both the design of material systems for nuclear energy applications and the number of reactor designs being proposed increase the need for material models predicting the evolution of microstructures as a function of chemistry, texture, grain size, precipitate content, etc., and irradiation conditions is steadily increasing. Here, this manuscript aims at presenting a review of the different cluster dynamics modeling schemes that have emerged worldwide over the past decade(s). Additionally, the manuscript also critically discusses limitations in existing approaches and identifies potential routes for future developments.

Authors:

Kohnert, Aaron Anthony ^[1]; Wirth, Brian D. ^[2];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Mar 29 00:00:00 EDT 2018

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

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1477651

Alternate Identifier(s):: OSTI ID: 1761219

Report Number(s):: LA-UR-17-29965
Journal ID: ISSN 0927-0256

Grant/Contract Number:: AC52-06NA25396; 20170615ER

Resource Type:: Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Volume: 149; Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Cluster dynamics; Radiation damage

Citation Formats


                    Kohnert, Aaron Anthony, Wirth, Brian D., and Capolungo, Laurent. Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review.  United States: N. p., 2018. 
Web.  doi:10.1016/j.commatsci.2018.02.049.

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                    Kohnert, Aaron Anthony, Wirth, Brian D., & Capolungo, Laurent. Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review.  United States.  https://doi.org/10.1016/j.commatsci.2018.02.049

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                    Kohnert, Aaron Anthony, Wirth, Brian D., and Capolungo, Laurent. Thu .  
"Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review".  United States.  https://doi.org/10.1016/j.commatsci.2018.02.049.  https://www.osti.gov/servlets/purl/1477651.

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@article{osti_1477651,

  title        = {Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review},

  author       = {Kohnert, Aaron Anthony and Wirth, Brian D. and Capolungo, Laurent},

  abstractNote = {As both the design of material systems for nuclear energy applications and the number of reactor designs being proposed increase the need for material models predicting the evolution of microstructures as a function of chemistry, texture, grain size, precipitate content, etc., and irradiation conditions is steadily increasing. Here, this manuscript aims at presenting a review of the different cluster dynamics modeling schemes that have emerged worldwide over the past decade(s). Additionally, the manuscript also critically discusses limitations in existing approaches and identifies potential routes for future developments.},

  doi          = {10.1016/j.commatsci.2018.02.049},

  journal      = {Computational Materials Science},

  number       = C,

  volume       = 149,

  place        = {United States},

  year         = {Thu Mar 29 00:00:00 EDT 2018},

  month        = {Thu Mar 29 00:00:00 EDT 2018}

}

Copy to clipboard

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DOI: 10.1016/j.jnucmat.2006.02.021

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Works referencing / citing this record:

Effect of Strengthening Methods on the Defect Evolution under Irradiations Investigated with Rate Theory Simulations
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The thermal conductivity of defected copper at finite temperatures
journal, December 2019

Ye, X. B.; He, Z. H.; Pan, B. C.
Journal of Materials Science, Vol. 55, Issue 10
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Title: Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review

Abstract

Citation Formats

Kinetics of void growth in irradiated metals journal, April 1971

Nucleation of Voids in Materials Supersaturated with Vacancies and Interstitials journal, August 1971

On the theory of void formation during irradiation journal, January 1972

The rate theory of swelling due to void growth in irradiated metals journal, August 1972

Point defect sink strengths and void-swelling journal, June 1976

Point defect behaviour in irradiated materials journal, November 1975

Correlation of neutron and heavy-ion damage journal, November 1978

Vacancy cluster evolution in metals under irradiation journal, August 1985

A theory of radiation-induced segregation in concentrated alloys journal, August 1979

Phase stability under irradiation journal, January 1984

Steady-state irradiation creep journal, May 1974

Irradiation creep by stress-induced preferential attraction due to anisotropic diffusion (SIPA-AD) journal, July 1982

Irradiation creep models — an overview journal, October 1988

Theory and experimental background on dimensional changes in irradiated alloys journal, October 1994

A critical test of the classical rate theory for void swelling journal, May 2004

The molecular dynamics simulation of irradiation damage cascades in copper using a many-body potential journal, November 1992

A molecular dynamics study of displacement cascades in α-iron journal, December 1993

Molecular dynamics computer simulations of displacement cascades in metals journal, October 1994

A comparison of displacement cascades in copper and iron by molecular dynamics and its application to microstructural evolution journal, June 1995

Point defect survival and clustering fractions obtained from molecular dynamics simulations of high energy cascades journal, October 1996

Primary damage formation in bcc iron journal, November 1997

The influence of cascade damage on irradiation creep and swelling journal, January 1977

Energetics of formation and migration of self-interstitials and self-interstitial clusters in α-iron journal, April 1997

Stability and mobility of defect clusters and dislocation loops in metals journal, January 2000

One-dimensional atomic transport by clusters of self-interstitial atoms in iron and copper journal, January 2003

The Concept of Production Bias and Its Possible Role in Defect Accumulation under Cascade Damage Conditions journal, June 1990

Glide of interstitial loops produced under cascade damage conditions: Possible effects on void formation journal, December 1992

Production bias and void swelling in the transient regime under cascade damage conditions journal, December 1992

Production bias due to clustering of point defects in irradiation-induced cascades journal, April 1992

Impact of glissile interstitial loop production in cascades on defect accumulation in the transient journal, November 1993

Production bias and cluster annihilation: Why necessary? journal, September 1994

Synchronous parallel spatially resolved stochastic cluster dynamics journal, July 2016

Cluster dynamics models of irradiation damage accumulation in ferritic iron. I. Trap mediated interstitial cluster diffusion journal, April 2015

Spatially resolved stochastic cluster dynamics for radiation damage evolution in nanostructured metals journal, November 2013

Combining in situ transmission electron microscopy irradiation experiments with cluster dynamics modeling to study nanoscale defect agglomeration in structural metals journal, June 2012

Modeling spatially dependent kinetics of helium desorption in BCC iron following He ion implantation journal, August 2010

Quantifying He-point defect interactions in Fe through coordinated experimental and modeling studies of He-ion implanted single-crystal Fe journal, November 2013

Modeling Helium Segregation to the Surfaces of Plasma-Exposed Tungsten as a Function of Temperature and Surface Orientation journal, January 2017

Identification of dominant damage accumulation processes at grain boundaries during irradiation in nanocrystalline α-Fe: A statistical study journal, May 2016

The relationship between grain boundary structure, defect mobility and grain boundary sink efficiency journal, March 2015

Rate theory for one-dimensional diffusion journal, November 1998

Theoretical investigation of microstructure evolution and deformation of zirconium under neutron irradiation journal, June 2015

Cluster dynamics models of irradiation damage accumulation in ferritic iron. II. Effects of reaction dimensionality journal, April 2015

1D to 3D diffusion-reaction kinetics of defects in crystals journal, August 2002

Theory of irradiation deformation in non-cubic metals: Effects of anisotropic diffusion journal, October 1988

Steady-state diffusion of point defects to dislocation loops journal, June 1977

Effect of self-interstitial diffusion anisotropy in electron-irradiated zirconium: A cluster dynamics modeling journal, November 2005

The sink strength of a dislocation loop in the effective medium approximation journal, June 1981

Numerical evaluation of the dislocation loop bias journal, January 2005

Influence of dislocation and dislocation loop biases on microstructures simulated by rate equation cluster dynamics journal, December 2015

Diffusion of vacancies and interstitials to edge dislocations journal, March 1976

On the diffusion process of point defects in the stress field of edge dislocations journal, April 1978

The Dislocation Bias journal, August 2007

Dislocation bias and point-defect relaxation volumes journal, October 1979

The preferential trapping of interstitials at dislocations journal, March 1975

Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation journal, November 1998

I. Energy calculations for pure metals journal, January 1987

Analytical solutions for helium bubble and critical radius parameters using a hard sphere equation of state journal, April 1985

A theoretical evaluation of dual-beam irradiation experiments journal, August 1978

Mechanisms of helium interaction with radiation effects in metals and alloys: A review journal, November 1983

A phase-cut method for multi-species kinetics: Sample application to nanoscale defect cluster evolution in alpha iron following helium ion implantation journal, January 2013

Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation journal, August 2011

A new algorithm for Monte Carlo simulation of Ising spin systems journal, January 1975

Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems journal, April 2008

Analysis of the Clustering Process of Supersaturated Lattice Vacancies journal, July 1973

On the Validity of the Grouping Method –Comments on “Analysis of the Clustering Process of Supersaturated Lattice Vacancies”– journal, December 1974

Grouping method for the approximate solution of a kinetic equation describing the evolution of point-defect clusters journal, March 2001

Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes journal, December 2016

Numerical evaluation of path-integral solutions to Fokker-Planck equations journal, May 1983

Master equation and Fokker–Planck methods for void nucleation and growth in irradiation swelling journal, February 2004

Vacancy cluster evolution and swelling in irradiated 316 stainless steel journal, July 2004

Void nucleation, growth, and coalescence in irradiated metals journal, August 2008

Efficient simulation of kinetics of radiation induced defects: A cluster dynamics approach journal, January 2014

Cluster dynamics modeling of the effect of high dose irradiation and helium on the microstructure of austenitic stainless steels journal, January 2016

Resistivity recovery simulations of electron-irradiated iron: Kinetic Monte Carlo versus cluster dynamics journal, June 2006

Using cluster dynamics to model electrical resistivity measurements in precipitating AlSc alloys journal, January 2007

Kinetics of coarsening of helium bubbles during implantation and post-implantation annealing journal, April 2007

Kinetics of void growth in irradiated metals
journal, April 1971

Nucleation of Voids in Materials Supersaturated with Vacancies and Interstitials
journal, August 1971

On the theory of void formation during irradiation
journal, January 1972

The rate theory of swelling due to void growth in irradiated metals
journal, August 1972

Point defect sink strengths and void-swelling
journal, June 1976

Point defect behaviour in irradiated materials
journal, November 1975

Correlation of neutron and heavy-ion damage
journal, November 1978

Vacancy cluster evolution in metals under irradiation
journal, August 1985

A theory of radiation-induced segregation in concentrated alloys
journal, August 1979

Phase stability under irradiation
journal, January 1984

Steady-state irradiation creep
journal, May 1974

Irradiation creep by stress-induced preferential attraction due to anisotropic diffusion (SIPA-AD)
journal, July 1982

Irradiation creep models — an overview
journal, October 1988

Theory and experimental background on dimensional changes in irradiated alloys
journal, October 1994

A critical test of the classical rate theory for void swelling
journal, May 2004

The molecular dynamics simulation of irradiation damage cascades in copper using a many-body potential
journal, November 1992

A molecular dynamics study of displacement cascades in α-iron
journal, December 1993

Molecular dynamics computer simulations of displacement cascades in metals
journal, October 1994

A comparison of displacement cascades in copper and iron by molecular dynamics and its application to microstructural evolution
journal, June 1995

Point defect survival and clustering fractions obtained from molecular dynamics simulations of high energy cascades
journal, October 1996

Primary damage formation in bcc iron
journal, November 1997

The influence of cascade damage on irradiation creep and swelling
journal, January 1977

Energetics of formation and migration of self-interstitials and self-interstitial clusters in α-iron
journal, April 1997

Stability and mobility of defect clusters and dislocation loops in metals
journal, January 2000

One-dimensional atomic transport by clusters of self-interstitial atoms in iron and copper
journal, January 2003

The Concept of Production Bias and Its Possible Role in Defect Accumulation under Cascade Damage Conditions
journal, June 1990

Glide of interstitial loops produced under cascade damage conditions: Possible effects on void formation
journal, December 1992

Production bias and void swelling in the transient regime under cascade damage conditions
journal, December 1992

Production bias due to clustering of point defects in irradiation-induced cascades
journal, April 1992

Impact of glissile interstitial loop production in cascades on defect accumulation in the transient
journal, November 1993

Production bias and cluster annihilation: Why necessary?
journal, September 1994

Synchronous parallel spatially resolved stochastic cluster dynamics
journal, July 2016

Cluster dynamics models of irradiation damage accumulation in ferritic iron. I. Trap mediated interstitial cluster diffusion
journal, April 2015

Spatially resolved stochastic cluster dynamics for radiation damage evolution in nanostructured metals
journal, November 2013

Combining in situ transmission electron microscopy irradiation experiments with cluster dynamics modeling to study nanoscale defect agglomeration in structural metals
journal, June 2012

Modeling spatially dependent kinetics of helium desorption in BCC iron following He ion implantation
journal, August 2010

Quantifying He-point defect interactions in Fe through coordinated experimental and modeling studies of He-ion implanted single-crystal Fe
journal, November 2013

Modeling Helium Segregation to the Surfaces of Plasma-Exposed Tungsten as a Function of Temperature and Surface Orientation
journal, January 2017

Identification of dominant damage accumulation processes at grain boundaries during irradiation in nanocrystalline α-Fe: A statistical study
journal, May 2016

The relationship between grain boundary structure, defect mobility and grain boundary sink efficiency
journal, March 2015

Rate theory for one-dimensional diffusion
journal, November 1998

Theoretical investigation of microstructure evolution and deformation of zirconium under neutron irradiation
journal, June 2015

Cluster dynamics models of irradiation damage accumulation in ferritic iron. II. Effects of reaction dimensionality
journal, April 2015

1D to 3D diffusion-reaction kinetics of defects in crystals
journal, August 2002

Theory of irradiation deformation in non-cubic metals: Effects of anisotropic diffusion
journal, October 1988

Steady-state diffusion of point defects to dislocation loops
journal, June 1977

Effect of self-interstitial diffusion anisotropy in electron-irradiated zirconium: A cluster dynamics modeling
journal, November 2005

The sink strength of a dislocation loop in the effective medium approximation
journal, June 1981

Numerical evaluation of the dislocation loop bias
journal, January 2005

Influence of dislocation and dislocation loop biases on microstructures simulated by rate equation cluster dynamics
journal, December 2015

Diffusion of vacancies and interstitials to edge dislocations
journal, March 1976

On the diffusion process of point defects in the stress field of edge dislocations
journal, April 1978

The Dislocation Bias
journal, August 2007

Dislocation bias and point-defect relaxation volumes
journal, October 1979

The preferential trapping of interstitials at dislocations
journal, March 1975

Defect production, annealing kinetics and damage evolution in α-Fe: An atomic-scale computer simulation
journal, November 1998

I. Energy calculations for pure metals
journal, January 1987

Analytical solutions for helium bubble and critical radius parameters using a hard sphere equation of state
journal, April 1985

A theoretical evaluation of dual-beam irradiation experiments
journal, August 1978

Mechanisms of helium interaction with radiation effects in metals and alloys: A review
journal, November 1983

A phase-cut method for multi-species kinetics: Sample application to nanoscale defect cluster evolution in alpha iron following helium ion implantation
journal, January 2013

Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation
journal, August 2011

A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975

Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems
journal, April 2008

Analysis of the Clustering Process of Supersaturated Lattice Vacancies
journal, July 1973

On the Validity of the Grouping Method –Comments on “Analysis of the Clustering Process of Supersaturated Lattice Vacancies”–
journal, December 1974

Grouping method for the approximate solution of a kinetic equation describing the evolution of point-defect clusters
journal, March 2001

Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes
journal, December 2016

Numerical evaluation of path-integral solutions to Fokker-Planck equations
journal, May 1983

Master equation and Fokker–Planck methods for void nucleation and growth in irradiation swelling
journal, February 2004

Vacancy cluster evolution and swelling in irradiated 316 stainless steel
journal, July 2004

Void nucleation, growth, and coalescence in irradiated metals
journal, August 2008

Efficient simulation of kinetics of radiation induced defects: A cluster dynamics approach
journal, January 2014

Cluster dynamics modeling of the effect of high dose irradiation and helium on the microstructure of austenitic stainless steels
journal, January 2016

Resistivity recovery simulations of electron-irradiated iron: Kinetic Monte Carlo versus cluster dynamics
journal, June 2006

Using cluster dynamics to model electrical resistivity measurements in precipitating AlSc alloys
journal, January 2007

Kinetics of coarsening of helium bubbles during implantation and post-implantation annealing
journal, April 2007

Modeling fast neutron irradiation damage accumulation in tungsten
journal, October 2012

Spatially dependent cluster dynamics modeling of microstructure evolution in low energy helium irradiated tungsten
journal, August 2014

On helium cluster dynamics in tungsten plasma facing components of fusion devices
journal, May 2014