Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys

Zhang, Yaxuan; Schwen, Daniel; Bai, Xian-Ming

doi:10.1063/1.5008757

Title: Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys

Authors:

Zhang, Yaxuan ^[1]; Schwen, Daniel ^[2];

^[3]

Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA
Fuel Modeling and Simulation Department, Idaho National Laboratory, Idaho Falls, Idaho 83415, USA
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA, Fuel Modeling and Simulation Department, Idaho National Laboratory, Idaho Falls, Idaho 83415, USA

Publication Date:: 2017-12-14

Sponsoring Org.:: USDOE

OSTI Identifier:: 1420680

Grant/Contract Number:: 16-010

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Name: Journal of Applied Physics Journal Volume: 122 Journal Issue: 22; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhang, Yaxuan, Schwen, Daniel, and Bai, Xian-Ming. Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys.  United States: N. p., 2017. 
Web.  doi:10.1063/1.5008757.

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                    Zhang, Yaxuan, Schwen, Daniel, & Bai, Xian-Ming. Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys.  United States.  https://doi.org/10.1063/1.5008757

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                    Zhang, Yaxuan, Schwen, Daniel, and Bai, Xian-Ming. Thu .  
"Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys".  United States.  https://doi.org/10.1063/1.5008757.

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@article{osti_1420680,

  title        = {Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys},

  author       = {Zhang, Yaxuan and Schwen, Daniel and Bai, Xian-Ming},

  abstractNote = {},

  doi          = {10.1063/1.5008757},

  journal      = {Journal of Applied Physics},

  number       = 22,

  volume       = 122,

  place        = {United States},

  year         = {2017},

  month        = {12}

}

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Works referenced in this record:

Classical Many-Body Potential for Concentrated Alloys and the Inversion of Order in Iron-Chromium Alloys
journal, August 2005

Caro, A.; Crowson, D. A.; Caro, M.
Physical Review Letters, Vol. 95, Issue 7
DOI: 10.1103/PhysRevLett.95.075702

Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys
journal, April 2011

Was, Gary S.; Wharry, Janelle P.; Frisbie, Brian
Journal of Nuclear Materials, Vol. 411, Issue 1-3
DOI: 10.1016/j.jnucmat.2011.01.031

Microstructural changes in a neutron-irradiated Fe–15 at.%Cr alloy
journal, November 2014

Bachhav, Mukesh; Robert Odette, G.; Marquis, Emmanuelle A.
Journal of Nuclear Materials, Vol. 454, Issue 1-3
DOI: 10.1016/j.jnucmat.2014.08.026

Effective Atomic Displacements in Fe-9at.%Cr Alloy
journal, May 2017

Svetukhin, Viacheslav; Tikhonchev, Mikhail
Defect and Diffusion Forum, Vol. 375
DOI: 10.4028/www.scientific.net/DDF.375.139

Ab initio calculations of defects in Fe and dilute Fe-Cu alloys
journal, December 2001

Domain, C.; Becquart, C. S.
Physical Review B, Vol. 65, Issue 2
DOI: 10.1103/PhysRevB.65.024103

Development of new interatomic potentials appropriate for crystalline and liquid iron
journal, December 2003

Mendelev, M. I.; Han, S.; Srolovitz, D. J.
Philosophical Magazine, Vol. 83, Issue 35
DOI: 10.1080/14786430310001613264

Simulation of displacement cascades in Fe90Cr10 using a two band model potential
journal, January 2008

Björkas, C.; Nordlund, K.; Malerba, L.
Journal of Nuclear Materials, Vol. 372, Issue 2-3
DOI: 10.1016/j.jnucmat.2007.03.265

Structural materials for fission & fusion energy
journal, November 2009

Zinkle, Steven J.; Busby, Jeremy T.
Materials Today, Vol. 12, Issue 11
DOI: 10.1016/S1369-7021(09)70294-9

Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission
journal, March 2010

Bai, X. M.; Voter, A. F.; Hoagland, R. G.
Science, Vol. 327, Issue 5973
DOI: 10.1126/science.1183723

Modeling copper precipitation hardening and embrittlement in a dilute Fe-0.3at.%Cu alloy under neutron irradiation
journal, November 2017

Bai, Xian-Ming; Ke, Huibin; Zhang, Yongfeng
Journal of Nuclear Materials, Vol. 495
DOI: 10.1016/j.jnucmat.2017.08.042

Effect of Cr on the mechanical properties and microstructure of Fe–Cr model alloys after n-irradiation
journal, June 2008

Matijasevic, M.; Almazouzi, A.
Journal of Nuclear Materials, Vol. 377, Issue 1
DOI: 10.1016/j.jnucmat.2008.02.061

Displacement cascades in Fe–Cr: A molecular dynamics study
journal, February 2006

Terentyev, D. A.; Malerba, L.; Chakarova, R.
Journal of Nuclear Materials, Vol. 349, Issue 1-2
DOI: 10.1016/j.jnucmat.2005.10.013

Computer simulation of defect production by displacement cascades in metals
journal, August 1995

Bacon, D. J.; Calder, A. F.; Gao, F.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 102, Issue 1-4
DOI: 10.1016/0168-583X(95)80114-2

Void-swelling in irons and ferritic steels
journal, November 1979

Little, E. A.; Stow, D. A.
Journal of Nuclear Materials, Vol. 87, Issue 1
DOI: 10.1016/0022-3115(79)90123-5

The effect of Cr concentration on radiation damage in Fe–Cr alloys
journal, November 2008

Vörtler, K.; Björkas, C.; Terentyev, D.
Journal of Nuclear Materials, Vol. 382, Issue 1
DOI: 10.1016/j.jnucmat.2008.09.007

Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing
journal, December 2009

Bonny, G.; Pasianot, R. C.; Castin, N.
Philosophical Magazine, Vol. 89, Issue 34-36
DOI: 10.1080/14786430903299824

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Plimpton, Steve
Journal of Computational Physics, Vol. 117, Issue 1
DOI: 10.1006/jcph.1995.1039

Displacement cascades in Fe Ni Mn Cu alloys: RVP model alloys
journal, July 2016

Terentyev, D.; Zinovev, A.; Bonny, G.
Journal of Nuclear Materials, Vol. 475
DOI: 10.1016/j.jnucmat.2016.04.005

Ab initio study of Cr interactions with point defects in bcc Fe
journal, January 2007

Olsson, Pär; Domain, Christophe; Wallenius, Janne
Physical Review B, Vol. 75, Issue 1
DOI: 10.1103/PhysRevB.75.014110

On the Swelling Resistance of Ferritic Steel
journal, October 1980

Little, E. A.; Bullough, R.; Wood, M. H.
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 1751
DOI: 10.1098/rspa.1980.0131

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

Finnis, M. W.; Sinclair, J. E.
Philosophical Magazine A, Vol. 50, Issue 1
DOI: 10.1080/01418618408244210

Ferritic/martensitic steels for next-generation reactors
journal, September 2007

Klueh, R. L.; Nelson, A. T.
Journal of Nuclear Materials, Vol. 371, Issue 1-3
DOI: 10.1016/j.jnucmat.2007.05.005

Multiscale modeling of radiation damage in Fe-based alloys in the fusion environment
journal, August 2004

Wirth, B. D.; Odette, G. R.; Marian, J.
Journal of Nuclear Materials, Vol. 329-333
DOI: 10.1016/j.jnucmat.2004.04.156

The diffusion and solubility of copper in iron
journal, May 1977

Salje, G.; Feller‐Kniepmeier, M.
Journal of Applied Physics, Vol. 48, Issue 5
DOI: 10.1063/1.323934

Modelling of copper precipitation in iron during thermal aging and irradiation
journal, January 2004

Christien, F.; Barbu, A.
Journal of Nuclear Materials, Vol. 324, Issue 2-3
DOI: 10.1016/j.jnucmat.2003.08.035

Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys
journal, March 2006

Olsson, P.; Abrikosov, I. A.; Wallenius, J.
Physical Review B, Vol. 73, Issue 10
DOI: 10.1103/PhysRevB.73.104416

On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments
journal, October 2008

Terentyev, D.; Olsson, P.; Klaver, T. P. C.
Computational Materials Science, Vol. 43, Issue 4
DOI: 10.1016/j.commatsci.2008.03.013

Molecular dynamics simulation of displacement cascades in Fe–Cr alloys
journal, August 2004

Malerba, L.; Terentyev, D.; Olsson, P.
Journal of Nuclear Materials, Vol. 329-333
DOI: 10.1016/j.jnucmat.2004.04.270

Stability and Mobility of Mono- and Di-Interstitials in $α$ -Fe
journal, April 2004

Fu, Chu-Chun; Willaime, F.; Ordejón, P.
Physical Review Letters, Vol. 92, Issue 17
DOI: 10.1103/PhysRevLett.92.175503

Multi-timescale investigation of radiation damage near TiO ₂ rutile grain boundaries
journal, April 2012

Bai, Xian-Ming; Uberuaga, Blas P.
Philosophical Magazine, Vol. 92, Issue 12
DOI: 10.1080/14786435.2011.648229

Characterization of neutron-irradiated ferritic model alloys and a RPV steel from combined APT, SANS, TEM and PAS analyses
journal, November 2010

Meslin, E.; Lambrecht, M.; Hernández-Mayoral, M.
Journal of Nuclear Materials, Vol. 406, Issue 1
DOI: 10.1016/j.jnucmat.2009.12.021

Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations
journal, July 2009

Stukowski, Alexander; Sadigh, Babak; Erhart, Paul
Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 7
DOI: 10.1088/0965-0393/17/7/075005

MD simulation of atomic displacement cascades in Fe–10at.%Cr binary alloy
journal, December 2009

Tikhonchev, M.; Svetukhin, V.; Kadochkin, A.
Journal of Nuclear Materials, Vol. 395, Issue 1-3
DOI: 10.1016/j.jnucmat.2009.09.015

Molecular dynamics simulation of primary irradiation defect formation in Fe–10%Cr alloy
journal, June 2006

Shim, Jae-Hyeok; Lee, Hyon-Jee; Wirth, Brian D.
Journal of Nuclear Materials, Vol. 351, Issue 1-3
DOI: 10.1016/j.jnucmat.2006.02.021

First Measurement of Short-Range-Order Inversion as a Function of Concentration in a Transition Alloy
journal, August 1984

Mirebeau, I.; Hennion, M.; Parette, G.
Physical Review Letters, Vol. 53, Issue 7
DOI: 10.1103/PhysRevLett.53.687

Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen
journal, January 1905

Einstein, A.
Annalen der Physik, Vol. 322, Issue 8
DOI: 10.1002/andp.19053220806

α′ precipitation in neutron-irradiated Fe–Cr alloys
journal, March 2014

Bachhav, Mukesh; Robert Odette, G.; Marquis, Emmanuelle A.
Scripta Materialia, Vol. 74
DOI: 10.1016/j.scriptamat.2013.10.001

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Title: Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys

Citation Formats

Classical Many-Body Potential for Concentrated Alloys and the Inversion of Order in Iron-Chromium Alloys journal, August 2005

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Displacement cascades in Fe–Cr: A molecular dynamics study journal, February 2006

Computer simulation of defect production by displacement cascades in metals journal, August 1995

Void-swelling in irons and ferritic steels journal, November 1979

The effect of Cr concentration on radiation damage in Fe–Cr alloys journal, November 2008

Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing journal, December 2009

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Displacement cascades in Fe Ni Mn Cu alloys: RVP model alloys journal, July 2016

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On the Swelling Resistance of Ferritic Steel journal, October 1980

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

Ferritic/martensitic steels for next-generation reactors journal, September 2007

Multiscale modeling of radiation damage in Fe-based alloys in the fusion environment journal, August 2004

The diffusion and solubility of copper in iron journal, May 1977

Modelling of copper precipitation in iron during thermal aging and irradiation journal, January 2004

Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys journal, March 2006

On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments journal, October 2008

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Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys
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