Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes

Kohnert, Aaron A.; Wirth, Brian D.

doi:10.1088/1361-651X/25/1/015008

Title: Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes

Authors:: Kohnert, Aaron A.; Wirth, Brian D.

Publication Date:: Wed Dec 07 00:00:00 EST 2016

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE); USDOE Office of Science (SC), Fusion Energy Sciences (FES)

OSTI Identifier:: 1334683

Grant/Contract Number:: Integrated Research Project; Nuclear Energy Advanced Modeling an; DOE-DE-SC0006661

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Modelling and Simulation in Materials Science and Engineering

Additional Journal Information:: Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Volume: 25 Journal Issue: 1; Journal ID: ISSN 0965-0393

Publisher:: IOP Publishing

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Kohnert, Aaron A., and Wirth, Brian D. Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes.  United Kingdom: N. p., 2016. 
Web.  doi:10.1088/1361-651X/25/1/015008.

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                    Kohnert, Aaron A., & Wirth, Brian D. Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes.  United Kingdom.  https://doi.org/10.1088/1361-651X/25/1/015008

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                    Kohnert, Aaron A., and Wirth, Brian D. Wed .  
"Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes".  United Kingdom.  https://doi.org/10.1088/1361-651X/25/1/015008.

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@article{osti_1334683,

  title        = {Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes},

  author       = {Kohnert, Aaron A. and Wirth, Brian D.},

  abstractNote = {},

  doi          = {10.1088/1361-651X/25/1/015008},

  journal      = {Modelling and Simulation in Materials Science and Engineering},

  number       = 1,

  volume       = 25,

  place        = {United Kingdom},

  year         = {Wed Dec 07 00:00:00 EST 2016},

  month        = {Wed Dec 07 00:00:00 EST 2016}

}

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Works referenced in this record:

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

Phythian, W. J.; Stoller, R. E.; Foreman, A. J. E.
Journal of Nuclear Materials, Vol. 223, Issue 3
DOI: 10.1016/0022-3115(95)00022-4

One-dimensional motion of interstitial clusters in iron-based binary alloys observed using a high-voltage electron microscope
journal, February 2013

Hamaoka, Takumi; Satoh, Yuhki; Matsui, Hideki
Journal of Nuclear Materials, Vol. 433, Issue 1-3
DOI: 10.1016/j.jnucmat.2012.09.007

Mean field rate theory and object kinetic Monte Carlo: A comparison of kinetic models
journal, December 2008

Stoller, R. E.; Golubov, S. I.; Domain, C.
Journal of Nuclear Materials, Vol. 382, Issue 2-3
DOI: 10.1016/j.jnucmat.2008.08.047

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

Koiwa, Masahiro
Journal of the Physical Society of Japan, Vol. 37, Issue 6
DOI: 10.1143/JPSJ.37.1532

The Theory of Sink Strengths
journal, July 1981

Brailsford, A. D.; Bullough, R.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 302, Issue 1465
DOI: 10.1098/rsta.1981.0158

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

Surh, M. P.; Sturgeon, J. B.; Wolfer, W. G.
Journal of Nuclear Materials, Vol. 325, Issue 1
DOI: 10.1016/j.jnucmat.2003.10.013

Rate theory for one-dimensional diffusion
journal, November 1998

Borodin, V. A.
Physica A: Statistical Mechanics and its Applications, Vol. 260, Issue 3-4
DOI: 10.1016/S0378-4371(98)00338-0

Experimental study and modelling of copper precipitation under electron irradiation in dilute FeCu binary alloys
journal, June 1997

Mathon, M. H.; Barbu, A.; Dunstetter, F.
Journal of Nuclear Materials, Vol. 245, Issue 2-3
DOI: 10.1016/S0022-3115(97)00010-X

Thermal stability of helium–vacancy clusters in iron
journal, April 2003

Morishita, K.; Sugano, R.; Wirth, B. D.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 202
DOI: 10.1016/S0168-583X(02)01832-3

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

Marian, Jaime; Bulatov, Vasily V.
Journal of Nuclear Materials, Vol. 415, Issue 1
DOI: 10.1016/j.jnucmat.2011.05.045

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

Osetsky, Yu. N.; Bacon, D. J.; Serra, A.
Philosophical Magazine, Vol. 83, Issue 1
DOI: 10.1080/0141861021000016793

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

Kiritani, Michio
Journal of the Physical Society of Japan, Vol. 35, Issue 1
DOI: 10.1143/JPSJ.35.95

Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies
journal, March 2015

Wirth, Brian D.; Hu, Xunxiang; Kohnert, Aaron
Journal of Materials Research, Vol. 30, Issue 9
DOI: 10.1557/jmr.2015.25

A numerical solution to the fokker-planck equation describing the evolution of the interstitial loop microstructure during irradiation
journal, August 1980

Ghoniem, N. M.; Sharafat, S.
Journal of Nuclear Materials, Vol. 92, Issue 1
DOI: 10.1016/0022-3115(80)90148-8

Multiscale modelling of defect kinetics in irradiated iron
journal, December 2004

Fu, Chu-Chun; Torre, Jacques Dalla; Willaime, François
Nature Materials, Vol. 4, Issue 1
DOI: 10.1038/nmat1286

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

Christien, F.; Barbu, A.
Journal of Nuclear Materials, Vol. 346, Issue 2-3
DOI: 10.1016/j.jnucmat.2005.06.024

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

Jourdan, T.; Bencteux, G.; Adjanor, G.
Journal of Nuclear Materials, Vol. 444, Issue 1-3
DOI: 10.1016/j.jnucmat.2013.10.009

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

Bacon, David J.; Diaz de la Rubia, Tomas
Journal of Nuclear Materials, Vol. 216
DOI: 10.1016/0022-3115(94)90016-7

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

Kohnert, Aaron A.; Wirth, Brian D.
Journal of Applied Physics, Vol. 117, Issue 15
DOI: 10.1063/1.4918315

Cluster-dynamics modelling of defects in α-iron under cascade damage conditions
journal, December 2008

Meslin, E.; Barbu, A.; Boulanger, L.
Journal of Nuclear Materials, Vol. 382, Issue 2-3
DOI: 10.1016/j.jnucmat.2008.08.010

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

Surh, Michael P.; Sturgeon, Jess B.; Wolfer, Wilhelm G.
Journal of Nuclear Materials, Vol. 378, Issue 1
DOI: 10.1016/j.jnucmat.2008.05.009

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

Brailsford, A. D.; Bullough, R.; Hayns, M. R.
Journal of Nuclear Materials, Vol. 60, Issue 3
DOI: 10.1016/0022-3115(76)90139-2

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

Kohnert, Aaron A.; Wirth, Brian D.
Journal of Applied Physics, Vol. 117, Issue 15
DOI: 10.1063/1.4918316

Dislocation loop structure, energy and mobility of self-interstitial atom clusters in bcc iron
journal, January 2000

Wirth, B. D.; Odette, G. R.; Maroudas, D.
Journal of Nuclear Materials, Vol. 276, Issue 1-3
DOI: 10.1016/S0022-3115(99)00166-X

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

Woo, C. H.
Journal of Nuclear Materials, Vol. 159
DOI: 10.1016/0022-3115(88)90096-7

Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods
journal, November 2010

Becquart, C. S.; Barbu, A.; Bocquet, J. L.
Journal of Nuclear Materials, Vol. 406, Issue 1
DOI: 10.1016/j.jnucmat.2010.05.019

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

Dunn, Aaron Y.; Capolungo, Laurent; Martinez, Enrique
Journal of Nuclear Materials, Vol. 443, Issue 1-3
DOI: 10.1016/j.jnucmat.2013.07.009

Ab initio study of helium in $α − Fe$ : Dissolution, migration, and clustering with vacancies
journal, August 2005

Fu, Chu-Chun; Willaime, F.
Physical Review B, Vol. 72, Issue 6
DOI: 10.1103/PhysRevB.72.064117

Observation of the One-Dimensional Diffusion of Nanometer-Sized Dislocation Loops
journal, November 2007

Arakawa, K.; Ono, K.; Isshiki, M.
Science, Vol. 318, Issue 5852
DOI: 10.1126/science.1145386

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

Hu, Xunxiang; Xu, Donghua; Wirth, Brian D.
Journal of Nuclear Materials, Vol. 442, Issue 1-3
DOI: 10.1016/j.jnucmat.2013.02.064

Molecular dynamics simulation of displacement cascades in α-Fe: A critical review
journal, June 2006

Malerba, L.
Journal of Nuclear Materials, Vol. 351, Issue 1-3
DOI: 10.1016/j.jnucmat.2006.02.023

Positive Numerical Integration Methods for Chemical Kinetic Systems
journal, July 2001

Sandu, Adrian
Journal of Computational Physics, Vol. 170, Issue 2
DOI: 10.1006/jcph.2001.6750

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

Golubov, S. I.; Ovcharenko, A. M.; Barashev, A. V.
Philosophical Magazine A, Vol. 81, Issue 3
DOI: 10.1080/01418610108212164

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

Xu, Donghua; Wirth, Brian D.; Li, Meimei
Acta Materialia, Vol. 60, Issue 10
DOI: 10.1016/j.actamat.2012.03.055

Simulating radiation damage accumulation in $α$ -Fe: A spatially resolved stochastic cluster dynamics approach
journal, May 2015

Dunn, Aaron; Capolungo, Laurent
Computational Materials Science, Vol. 102
DOI: 10.1016/j.commatsci.2015.02.041

Dynamic observations of heavy-ion damage in Fe and Fe–Cr alloys
journal, May 2009

Jenkins, M. L.; Yao, Z.; Hernández-Mayoral, M.
Journal of Nuclear Materials, Vol. 389, Issue 2
DOI: 10.1016/j.jnucmat.2009.02.003

Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys
journal, June 2015

Barnard, L.; Cunningham, N.; Odette, G. R.
Acta Materialia, Vol. 91
DOI: 10.1016/j.actamat.2015.03.014

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Title: Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes

Citation Formats

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

One-dimensional motion of interstitial clusters in iron-based binary alloys observed using a high-voltage electron microscope journal, February 2013

Mean field rate theory and object kinetic Monte Carlo: A comparison of kinetic models journal, December 2008

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

The Theory of Sink Strengths journal, July 1981

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

Rate theory for one-dimensional diffusion journal, November 1998

Experimental study and modelling of copper precipitation under electron irradiation in dilute FeCu binary alloys journal, June 1997

Thermal stability of helium–vacancy clusters in iron journal, April 2003

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

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

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

Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies journal, March 2015

A numerical solution to the fokker-planck equation describing the evolution of the interstitial loop microstructure during irradiation journal, August 1980

Multiscale modelling of defect kinetics in irradiated iron journal, December 2004

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

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

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

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

Cluster-dynamics modelling of defects in α-iron under cascade damage conditions journal, December 2008

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

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

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

Dislocation loop structure, energy and mobility of self-interstitial atom clusters in bcc iron journal, January 2000

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

Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods journal, November 2010

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

Ab initio study of helium in α − Fe : Dissolution, migration, and clustering with vacancies journal, August 2005

Observation of the One-Dimensional Diffusion of Nanometer-Sized Dislocation Loops journal, November 2007

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

Molecular dynamics simulation of displacement cascades in α-Fe: A critical review journal, June 2006

Positive Numerical Integration Methods for Chemical Kinetic Systems journal, July 2001

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

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

Simulating radiation damage accumulation in α -Fe: A spatially resolved stochastic cluster dynamics approach journal, May 2015

Dynamic observations of heavy-ion damage in Fe and Fe–Cr alloys journal, May 2009

Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys journal, June 2015

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

One-dimensional motion of interstitial clusters in iron-based binary alloys observed using a high-voltage electron microscope
journal, February 2013

Mean field rate theory and object kinetic Monte Carlo: A comparison of kinetic models
journal, December 2008

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

The Theory of Sink Strengths
journal, July 1981

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

Rate theory for one-dimensional diffusion
journal, November 1998

Experimental study and modelling of copper precipitation under electron irradiation in dilute FeCu binary alloys
journal, June 1997

Thermal stability of helium–vacancy clusters in iron
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Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation
journal, August 2011

One-dimensional atomic transport by clusters of self-interstitial atoms in iron and copper
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Analysis of the Clustering Process of Supersaturated Lattice Vacancies
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Modeling defect cluster evolution in irradiated structural materials: Focus on comparing to high-resolution experimental characterization studies
journal, March 2015

A numerical solution to the fokker-planck equation describing the evolution of the interstitial loop microstructure during irradiation
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journal, December 2004

Effect of self-interstitial diffusion anisotropy in electron-irradiated zirconium: A cluster dynamics modeling
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Efficient simulation of kinetics of radiation induced defects: A cluster dynamics approach
journal, January 2014

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

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

Cluster-dynamics modelling of defects in α-iron under cascade damage conditions
journal, December 2008

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

Point defect sink strengths and void-swelling
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Cluster dynamics models of irradiation damage accumulation in ferritic iron. II. Effects of reaction dimensionality
journal, April 2015

Dislocation loop structure, energy and mobility of self-interstitial atom clusters in bcc iron
journal, January 2000

Theory of irradiation deformation in non-cubic metals: Effects of anisotropic diffusion
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Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods
journal, November 2010

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

Ab initio study of helium in $α − Fe$ : Dissolution, migration, and clustering with vacancies
journal, August 2005

Observation of the One-Dimensional Diffusion of Nanometer-Sized Dislocation Loops
journal, November 2007

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

Molecular dynamics simulation of displacement cascades in α-Fe: A critical review
journal, June 2006

Positive Numerical Integration Methods for Chemical Kinetic Systems
journal, July 2001

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

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

Simulating radiation damage accumulation in $α$ -Fe: A spatially resolved stochastic cluster dynamics approach
journal, May 2015

Dynamic observations of heavy-ion damage in Fe and Fe–Cr alloys
journal, May 2009

Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys
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