Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation

Li, Zebo; Trinkle, Dallas R.

doi:10.1103/PhysRevB.95.144107

Title: Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation

Authors:: Li, Zebo; Trinkle, Dallas R.

Publication Date:: Tue Apr 11 00:00:00 EDT 2017

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1351121

Grant/Contract Number:: FG02-05ER46217

Resource Type:: Journal Article: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 95 Journal Issue: 14; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Li, Zebo, and Trinkle, Dallas R. Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation.  United States: N. p., 2017. 
        Web.  doi:10.1103/PhysRevB.95.144107.

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                    Li, Zebo, & Trinkle, Dallas R. Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation.  United States.  https://doi.org/10.1103/PhysRevB.95.144107

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                    Li, Zebo, and Trinkle, Dallas R. 2017.  
        "Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation".  United States.  https://doi.org/10.1103/PhysRevB.95.144107.

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@article{osti_1351121,

  title        = {Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation},

  author       = {Li, Zebo and Trinkle, Dallas R.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.95.144107},

  url          = {https://www.osti.gov/biblio/1351121},
  journal      = {Physical Review B},

  issn         = {2469-9950},

  number       = 14,

  volume       = 95,

  place        = {United States},

  year         = {Tue Apr 11 00:00:00 EDT 2017},

  month        = {Tue Apr 11 00:00:00 EDT 2017}

}

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Works referenced in this record:

Phase field microelasticity model of dislocation climb: Methodology and applications
journal, October 2014

Ke, J. H.; Boyne, A.; Wang, Y.
Acta Materialia, Vol. 79
https://doi.org/10.1016/j.actamat.2014.07.003

Precipitation process in a Mg–Gd–Y alloy grain-refined by Al addition
journal, February 2014

Dai, Jichun; Zhu, Suming; Easton, Mark A.
Materials Characterization, Vol. 88
https://doi.org/10.1016/j.matchar.2013.10.010

A molecular dynamics study of self-diffusion in the cores of screw and edge dislocations in aluminum
journal, October 2009

Purja Pun, G. P.; Mishin, Y.
Acta Materialia, Vol. 57, Issue 18
https://doi.org/10.1016/j.actamat.2009.07.048

Phase-field simulations with inhomogeneous elasticity: Comparison with an atomic-scale method and application to superalloys
journal, July 2010

Boussinot, Guillaume; Le Bouar, Yann; Finel, Alphonse
Acta Materialia, Vol. 58, Issue 12
https://doi.org/10.1016/j.actamat.2010.04.008

Phase-Field Models for Microstructure Evolution
journal, August 2002

Chen, Long-Qing
Annual Review of Materials Research, Vol. 32, Issue 1
https://doi.org/10.1146/annurev.matsci.32.112001.132041

Dose rate effects in nickel-ion-irradiated nickel
journal, January 1975

Westmoreland, J. E.; Sprague, J. A.; Smidt, F. A.
Radiation Effects, Vol. 26, Issue 1-2
https://doi.org/10.1080/00337577508237413

A phase field model for dislocation climb
journal, January 2014

Geslin, Pierre-Antoine; Appolaire, Benoît; Finel, Alphonse
Applied Physics Letters, Vol. 104, Issue 1
https://doi.org/10.1063/1.4860999

Radiation induced precipitation in nickel silicon solid solutions: Dose rate effects
journal, September 1977

Barbu, A.; Martin, G.
Scripta Metallurgica, Vol. 11, Issue 9
https://doi.org/10.1016/0036-9748(77)90074-6

Overview no. 41 The interactions of composition and stress in crystalline solids
journal, March 1985

Larché, F. C.; Cahn, J. W.
Acta Metallurgica, Vol. 33, Issue 3
https://doi.org/10.1016/0001-6160(85)90077-X

Irradiation creep models — an overview
journal, October 1988

Matthews, J. R.; Finnis, M. W.
Journal of Nuclear Materials, Vol. 159
https://doi.org/10.1016/0022-3115(88)90097-9

Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys
journal, October 2010

Tucker, J. D.; Najafabadi, R.; Allen, T. R.
Journal of Nuclear Materials, Vol. 405, Issue 3
https://doi.org/10.1016/j.jnucmat.2010.08.003

Anisotropic diffusion in stress fields
journal, March 1978

Dederichs, P. H.; Schroeder, K.
Physical Review B, Vol. 17, Issue 6
https://doi.org/10.1103/PhysRevB.17.2524

A mean field theory for diffusion in a dilute multi-component alloy: a new model for the effect of solutes on self-diffusion
journal, November 2005

Nastar, M.
Philosophical Magazine, Vol. 85, Issue 32
https://doi.org/10.1080/14786430500228390

Diffusion of Si impurities in Ni under stress: A first-principles study
journal, July 2014

Garnier, Thomas; Manga, Venkateswara R.; Bellon, Pascal
Physical Review B, Vol. 90, Issue 2
https://doi.org/10.1103/PhysRevB.90.024306

Kinetic Monte-Carlo simulation of self-point defect diffusion in dislocation elastic fields in bcc iron and vanadium
journal, October 2011

Sivak, A. B.; Chernov, V. M.; Romanov, V. A.
Journal of Nuclear Materials, Vol. 417, Issue 1-3
https://doi.org/10.1016/j.jnucmat.2010.12.176

Transition metal solute interactions with point defects in fcc iron from first principles
journal, July 2015

Hepburn, D. J.; MacLeod, E.; Ackland, G. J.
Physical Review B, Vol. 92, Issue 1
https://doi.org/10.1103/PhysRevB.92.014110

Evolution of radiation defects in nickel under low-temperature neutron irradiation
journal, January 2014

Kozlov, A. V.; Panchenko, V. L.; Kozlov, K. A.
The Physics of Metals and Metallography, Vol. 115, Issue 1
https://doi.org/10.1134/S0031918X14010104

Classical nucleation theory in ordering alloys precipitating with $L 1_{2}$ structure
journal, April 2007

Clouet, Emmanuel; Nastar, Maylise
Physical Review B, Vol. 75, Issue 13
https://doi.org/10.1103/PhysRevB.75.132102

Calculation of strain effects on vacancy-mediated diffusion of impurities in fcc structures: General approach and application to ${Ni}_{1 - x} {Si}_{x}$
journal, November 2014

Garnier, Thomas; Li, Zebo; Nastar, Maylise
Physical Review B, Vol. 90, Issue 18
https://doi.org/10.1103/PhysRevB.90.184301

The Kinetic Monte Carlo method: Foundation, implementation, and application
journal, July 2008

Battaile, Corbett C.
Computer Methods in Applied Mechanics and Engineering, Vol. 197, Issue 41-42
https://doi.org/10.1016/j.cma.2008.03.010

Derivation of low‐temperature expansions for Ising model. II. General theory
journal, August 1973

Sykes, M. F.; Gaunt, D. S.; Essam, J. W.
Journal of Mathematical Physics, Vol. 14, Issue 8
https://doi.org/10.1063/1.1666437

FiPy: Partial Differential Equations with Python
journal, May 2009

Guyer, Jonathan E.; Wheeler, Daniel; Warren, James A.
Computing in Science & Engineering, Vol. 11, Issue 3
https://doi.org/10.1109/MCSE.2009.52

Characterisation of strengthening precipitate phases in a Mg–Y–Nd alloy
journal, May 2000

Nie, J. F.; Muddle, B. C.
Acta Materialia, Vol. 48, Issue 8
https://doi.org/10.1016/S1359-6454(00)00013-6

Self-consistent formulation of configurational kinetics close to equilibrium: The phenomenological coefficients for diffusion in crystalline solids
journal, January 2000

Nastar, M.; Dobretsov, V. Yu.; Martin, G.
Philosophical Magazine A, Vol. 80, Issue 1
https://doi.org/10.1080/01418610008212047

Influence of grain size, solute atoms and second-phase particles on creep behavior of polycrystalline solids
journal, January 2002

Sherby, Oleg D.; Taleff, Eric M.
Materials Science and Engineering: A, Vol. 322, Issue 1-2
https://doi.org/10.1016/S0921-5093(01)01121-2

Irradiation-induced precipitation in NiSi alloys
journal, November 1975

Barbu, A.; Ardell, A. J.
Scripta Metallurgica, Vol. 9, Issue 11
https://doi.org/10.1016/0036-9748(75)90415-9

Solute drag by vacancies in body-centered cubic alloys
journal, October 2013

Garnier, Thomas; Nastar, Maylise; Bellon, Pascal
Physical Review B, Vol. 88, Issue 13
https://doi.org/10.1103/PhysRevB.88.134201

Stress-induced anisotropic diffusion in alloys: Complex Si solute flow near a dislocation core in Ni
journal, October 2013

Garnier, Thomas; Manga, Venkateswara R.; Trinkle, Dallas R.
Physical Review B, Vol. 88, Issue 13
https://doi.org/10.1103/PhysRevB.88.134108

A Rate-Theory Approach to Irradiation Damage Modeling with Random Cascades in Space and Time
journal, June 2014

Carter, Jesse J.; Howland, William H.; Smith, Richard W.
Metallurgical and Materials Transactions A, Vol. 46, Issue 1
https://doi.org/10.1007/s11661-014-2409-8

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Title: Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation

Citation Formats

Phase field microelasticity model of dislocation climb: Methodology and applications journal, October 2014

Precipitation process in a Mg–Gd–Y alloy grain-refined by Al addition journal, February 2014

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A phase field model for dislocation climb journal, January 2014

Radiation induced precipitation in nickel silicon solid solutions: Dose rate effects journal, September 1977

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Irradiation creep models — an overview journal, October 1988

Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys journal, October 2010

Anisotropic diffusion in stress fields journal, March 1978

A mean field theory for diffusion in a dilute multi-component alloy: a new model for the effect of solutes on self-diffusion journal, November 2005

Diffusion of Si impurities in Ni under stress: A first-principles study journal, July 2014

Kinetic Monte-Carlo simulation of self-point defect diffusion in dislocation elastic fields in bcc iron and vanadium journal, October 2011

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Evolution of radiation defects in nickel under low-temperature neutron irradiation journal, January 2014

Classical nucleation theory in ordering alloys precipitating with L 1 2 structure journal, April 2007

Calculation of strain effects on vacancy-mediated diffusion of impurities in fcc structures: General approach and application to Ni 1 − x Si x journal, November 2014

The Kinetic Monte Carlo method: Foundation, implementation, and application journal, July 2008

Derivation of low‐temperature expansions for Ising model. II. General theory journal, August 1973

FiPy: Partial Differential Equations with Python journal, May 2009

Characterisation of strengthening precipitate phases in a Mg–Y–Nd alloy journal, May 2000

Self-consistent formulation of configurational kinetics close to equilibrium: The phenomenological coefficients for diffusion in crystalline solids journal, January 2000

Influence of grain size, solute atoms and second-phase particles on creep behavior of polycrystalline solids journal, January 2002

Irradiation-induced precipitation in NiSi alloys journal, November 1975

Solute drag by vacancies in body-centered cubic alloys journal, October 2013

Stress-induced anisotropic diffusion in alloys: Complex Si solute flow near a dislocation core in Ni journal, October 2013

A Rate-Theory Approach to Irradiation Damage Modeling with Random Cascades in Space and Time journal, June 2014

Phase field microelasticity model of dislocation climb: Methodology and applications
journal, October 2014

Precipitation process in a Mg–Gd–Y alloy grain-refined by Al addition
journal, February 2014

A molecular dynamics study of self-diffusion in the cores of screw and edge dislocations in aluminum
journal, October 2009

Phase-field simulations with inhomogeneous elasticity: Comparison with an atomic-scale method and application to superalloys
journal, July 2010

Phase-Field Models for Microstructure Evolution
journal, August 2002

Dose rate effects in nickel-ion-irradiated nickel
journal, January 1975

A phase field model for dislocation climb
journal, January 2014

Radiation induced precipitation in nickel silicon solid solutions: Dose rate effects
journal, September 1977

Overview no. 41 The interactions of composition and stress in crystalline solids
journal, March 1985

Irradiation creep models — an overview
journal, October 1988

Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys
journal, October 2010

Anisotropic diffusion in stress fields
journal, March 1978

A mean field theory for diffusion in a dilute multi-component alloy: a new model for the effect of solutes on self-diffusion
journal, November 2005

Diffusion of Si impurities in Ni under stress: A first-principles study
journal, July 2014

Kinetic Monte-Carlo simulation of self-point defect diffusion in dislocation elastic fields in bcc iron and vanadium
journal, October 2011

Transition metal solute interactions with point defects in fcc iron from first principles
journal, July 2015

Evolution of radiation defects in nickel under low-temperature neutron irradiation
journal, January 2014

Classical nucleation theory in ordering alloys precipitating with $L 1_{2}$ structure
journal, April 2007

Calculation of strain effects on vacancy-mediated diffusion of impurities in fcc structures: General approach and application to ${Ni}_{1 - x} {Si}_{x}$
journal, November 2014

The Kinetic Monte Carlo method: Foundation, implementation, and application
journal, July 2008

Derivation of low‐temperature expansions for Ising model. II. General theory
journal, August 1973

FiPy: Partial Differential Equations with Python
journal, May 2009

Characterisation of strengthening precipitate phases in a Mg–Y–Nd alloy
journal, May 2000

Self-consistent formulation of configurational kinetics close to equilibrium: The phenomenological coefficients for diffusion in crystalline solids
journal, January 2000

Influence of grain size, solute atoms and second-phase particles on creep behavior of polycrystalline solids
journal, January 2002

Irradiation-induced precipitation in NiSi alloys
journal, November 1975

Solute drag by vacancies in body-centered cubic alloys
journal, October 2013

Stress-induced anisotropic diffusion in alloys: Complex Si solute flow near a dislocation core in Ni
journal, October 2013

A Rate-Theory Approach to Irradiation Damage Modeling with Random Cascades in Space and Time
journal, June 2014