Modeling radiation induced segregation in Iron-Chromium alloys

Senninger, Oriane; Soisson, Frederic; Martinez Saez, Enrique; Nastar, Maylise; Fu, Chu-Chun; Brechet, Yves

doi:10.1016/j.actamat.2015.09.058

Title: Modeling radiation induced segregation in Iron-Chromium alloys

Journal Article · Fri Oct 16 00:00:00 EDT 2015 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2015.09.058· OSTI ID:1335617

Senninger, Oriane ^[1]; Soisson, Frederic ^[1]; Martinez Saez, Enrique ^[2]; Nastar, Maylise ^[1]; Fu, Chu-Chun ^[1]; Brechet, Yves ^[3]

Alternative Energies and Atomic Energy Commission (CEA), Saclay (France)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
SIMAP, Cedex (France)

Radiation induced segregation in ferritic Fe-Cr alloys is studied by Atomistic Kinetic Monte Carlo simulations that include di usion of chemical species by vacancy and interstitial migration, recombination, and elimination at sinks. The parameters of the di usion model are tted to DFT calculations. Transport coe cients that control the coupling between di usion of defects and chemical species are measured in dilute and concentrated alloys. Radiation induced segregation near grain boundaries is directly simulated with this model. We nd that the di usion of vacancies toward sinks leads to a Cr depletion. Meanwhile, the di usion of self-interstitials causes an enrichment of Cr in the vicinity of sinks. For concentrations lower than 15%Cr, we predict that sinks will be enriched with Cr for temperatures lower than a threshold. When the temperature is above this threshold value, the sinks will be depleted in Cr. These results are compared to previous experimental studies and models. Cases of radiation induced precipitation and radiation accelerated precipitation are considered.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

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

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1335617

Alternate ID(s):: OSTI ID: 1397671

Report Number(s):: LA-UR-15-28564

Journal Information:: Acta Materialia, Vol. 103; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 55 works

Citation information provided by
Web of Science

References (40)

Structural materials challenges for advanced reactor systems Yvon, P.; Carré, F. Journal of Nuclear Materials, Vol. 385, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.11.026	journal	March 2009
Structural materials for fission & fusion energy Zinkle, Steven J.; Busby, Jeremy T. Materials Today, Vol. 12, Issue 11 https://doi.org/10.1016/S1369-7021(09)70294-9	journal	November 2009
Irradiation-induced grain boundary chromium microchemistry in high alloy ferritic steels Lu, Z.; Faulkner, R. G.; Was, G. Scripta Materialia, Vol. 58, Issue 10 https://doi.org/10.1016/j.scriptamat.2008.01.004	journal	May 2008
Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys Was, Gary S.; Wharry, Janelle P.; Frisbie, Brian Journal of Nuclear Materials, Vol. 411, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.01.031	journal	April 2011
Application of the inverse Kirkendall model of radiation-induced segregation to ferritic–martensitic alloys Wharry, Janelle P.; Jiao, Zhijie; Was, Gary S. Journal of Nuclear Materials, Vol. 425, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.10.035	journal	June 2012
Effect of grain boundary orientation on radiation-induced segregation in a Fe–15.2at.% Cr alloy Hu, Rong; Smith, George D. W.; Marquis, Emmanuelle A. Acta Materialia, Vol. 61, Issue 9 https://doi.org/10.1016/j.actamat.2013.02.043	journal	May 2013
A systematic approach for the study of radiation-induced segregation/depletion at grain boundaries in steels Marquis, Emmanuelle A.; Hu, Rong; Rousseau, Thomas Journal of Nuclear Materials, Vol. 413, Issue 1 https://doi.org/10.1016/j.jnucmat.2011.03.023	journal	June 2011
Ab-initio based modeling of diffusion in dilute bcc Fe–Ni and Fe–Cr alloys and implications for radiation induced segregation Choudhury, S.; Barnard, L.; Tucker, J. D. Journal of Nuclear Materials, Vol. 411, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2010.12.231	journal	April 2011
Exact ab initio transport coefficients in bcc $Fe - X$ ( $X = Cr$ , $Cu$ , $Mn$ , $Ni$ , $P$ , $Si$ ) dilute alloys Messina, Luca; Nastar, Maylise; Garnier, Thomas Physical Review B, Vol. 90, Issue 10 https://doi.org/10.1103/PhysRevB.90.104203	journal	September 2014
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 Terentyev, D.; Olsson, P.; Klaver, T. P. C. Computational Materials Science, Vol. 43, Issue 4 https://doi.org/10.1016/j.commatsci.2008.03.013	journal	October 2008
On the radiation-induced segregation: Contribution of interstitial mechanism in Fe–Cr alloys Pechenkin, V. A.; Molodtsov, V. L.; Ryabov, V. A. Journal of Nuclear Materials, Vol. 433, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.10.016	journal	February 2013
A theory of radiation-induced segregation in concentrated alloys Wiedersich, H.; Okamoto, P. R.; Lam, N. Q. Journal of Nuclear Materials, Vol. 83, Issue 1 https://doi.org/10.1016/0022-3115(79)90596-8	journal	August 1979
Drift forces on vacancies and interstitials in alloys with radiation-induced segregation Wolfer, W. G. Journal of Nuclear Materials, Vol. 114, Issue 2-3 https://doi.org/10.1016/0022-3115(83)90268-4	journal	February 1983
Solute drag by vacancies in body-centered cubic alloys Garnier, Thomas; Nastar, Maylise; Bellon, Pascal Physical Review B, Vol. 88, Issue 13 https://doi.org/10.1103/PhysRevB.88.134201	journal	October 2013
Ab initio modelling of vacancy–solute dragging in dilute irradiated iron-based alloys Messina, Luca; Chang, Zhongwen; Olsson, Pär Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303 https://doi.org/10.1016/j.nimb.2013.01.049	journal	May 2013
Decomposition kinetics of Fe-Cr solid solutions during thermal aging Martínez, Enrique; Senninger, Oriane; Fu, Chu-Chun Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevB.86.224109	journal	December 2012
Ordering and phase separation in Ni–Cr–Al: Monte Carlo simulations vs three-dimensional atom probe Pareige, C.; Soisson, F.; Martin, G. Acta Materialia, Vol. 47, Issue 6 https://doi.org/10.1016/S1359-6454(99)00054-3	journal	April 1999
Effect of Er additions on ambient and high-temperature strength of precipitation-strengthened Al–Zr–Sc–Si alloys Booth-Morrison, Christopher; Seidman, David N.; Dunand, David C. Acta Materialia, Vol. 60, Issue 8 https://doi.org/10.1016/j.actamat.2012.02.030	journal	May 2012
The mechanism of morphogenesis in a phase-separating concentrated multicomponent alloy Mao, Zugang; Sudbrack, Chantal K.; Yoon, Kevin E. Nature Materials, Vol. 6, Issue 3 https://doi.org/10.1038/nmat1845	journal	February 2007
Complex precipitation pathways in multicomponent alloys Clouet, Emmanuel; Laé, Ludovic; Épicier, Thierry Nature Materials, Vol. 5, Issue 6 https://doi.org/10.1038/nmat1652	journal	May 2006
Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys Levesque, Maximilien; Martínez, Enrique; Fu, Chu-Chun Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.184205	journal	November 2011
New Contribution to the Thermodynamics of Fe-Cr Alloys as Base for Ferritic Steels Bonny, G.; Terentyev, D.; Malerba, L. Journal of Phase Equilibria and Diffusion, Vol. 31, Issue 5 https://doi.org/10.1007/s11669-010-9782-9	journal	August 2010
Phase Equilibria and Thermodynamic Properties in the Fe-Cr System Xiong, Wei; Selleby, Malin; Chen, Qing Critical Reviews in Solid State and Materials Sciences, Vol. 35, Issue 2 https://doi.org/10.1080/10408431003788472	journal	May 2010
Stability and Mobility of Mono- and Di-Interstitials in $α$ -Fe Fu, Chu-Chun; Willaime, F.; Ordejón, P. Physical Review Letters, Vol. 92, Issue 17 https://doi.org/10.1103/PhysRevLett.92.175503	journal	April 2004
Ab initio study of interstitial migration in Fe–Cr alloys Olsson, P. Journal of Nuclear Materials, Vol. 386-388 https://doi.org/10.1016/j.jnucmat.2008.12.065	journal	April 2009
Atomistic simulations of the decomposition kinetics in Fe–Cr alloys: Influence of magnetism Senninger, Oriane; Martínez, Enrique; Soisson, Frédéric Acta Materialia, Vol. 73 https://doi.org/10.1016/j.actamat.2014.03.019	journal	July 2014
Ab initio study of Cr interactions with point defects in bcc Fe Olsson, Pär; Domain, Christophe; Wallenius, Janne Physical Review B, Vol. 75, Issue 1 https://doi.org/10.1103/PhysRevB.75.014110	journal	January 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Ab initio calculations of defects in Fe and dilute Fe-Cu alloys Domain, C.; Becquart, C. S. Physical Review B, Vol. 65, Issue 2 https://doi.org/10.1103/PhysRevB.65.024103	journal	December 2001
Magnetism and thermodynamics of defect-free Fe-Cr alloys Klaver, T. P. C.; Drautz, R.; Finnis, M. W. Physical Review B, Vol. 74, Issue 9 https://doi.org/10.1103/PhysRevB.74.094435	journal	September 2006
A new algorithm for Monte Carlo simulation of Ising spin systems Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90060-1	journal	January 1975
Kinetic Monte Carlo simulations of radiation induced segregation and precipitation Soisson, Frédéric Journal of Nuclear Materials, Vol. 349, Issue 3 https://doi.org/10.1016/j.jnucmat.2005.11.003	journal	March 2006
Atomistic Simulations of Copper Precipitation and Radiation Induced Segregation in α-Iron Soisson, Frédéric; Fu, Chu Chun Solid State Phenomena, Vol. 139 https://doi.org/10.4028/www.scientific.net/SSP.139.107	journal	April 2008
Radiation-induced segregation in Ni-Cu alloys Wagner, W.; Rehn, L. E.; Wiedersich, H. Physical Review B, Vol. 28, Issue 12 https://doi.org/10.1103/PhysRevB.28.6780	journal	December 1983
The effect of radiation upon diffusion in metals Sizmann, Rudolf Journal of Nuclear Materials, Vol. 69-70 https://doi.org/10.1016/0022-3115(78)90256-8	journal	February 1978
Kinetic model for equilibrium and nonequilibrium segregation in concentrated alloys under irradiation Grandjean, Yves; Bellon, Pascal; Martin, Georges Physical Review B, Vol. 50, Issue 6 https://doi.org/10.1103/PhysRevB.50.4228	journal	August 1994
Dose dependence of radiation-induced segregation in Ni-1 at% Si Rehn, L. E.; Okamoto, P. R.; Wiedersich, H. Journal of Nuclear Materials, Vol. 80, Issue 1 https://doi.org/10.1016/0022-3115(79)90233-2	journal	March 1979
The mechanism of radiation-induced segregation in ferritic–martensitic alloys Wharry, Janelle P.; Was, Gary S. Acta Materialia, Vol. 65 https://doi.org/10.1016/j.actamat.2013.09.049	journal	February 2014
Cr precipitation in neutron irradiated industrial purity Fe–Cr model alloys Kuksenko, V.; Pareige, C.; Pareige, P. Journal of Nuclear Materials, Vol. 432, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.07.021	journal	January 2013
A mean field theory for diffusion in a dilute multi-component alloy: a new model for the effect of solutes on self-diffusion Nastar, M. Philosophical Magazine, Vol. 85, Issue 32 https://doi.org/10.1080/14786430500228390	journal	November 2005

Cited By (6)

Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys Martínez, Enrique; Senninger, Oriane; Caro, Alfredo Physical Review Letters, Vol. 120, Issue 10 https://doi.org/10.1103/physrevlett.120.106101	journal	March 2018
α′ formation kinetics and radiation induced segregation in neutron irradiated 14YWT nanostructured ferritic alloys Aydogan, E.; Martinez, E.; March, K. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-44508-5	journal	June 2019
Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations Huang, Chen-Hsi; Gharaee, Leili; Zhao, Yue Physical Review B, Vol. 96, Issue 9 https://doi.org/10.1103/physrevb.96.094108	journal	September 2017
Continuum Separation of Nanoscale Phase in Thermal Aging Fe-Cr Alloys: Phase-Field Simulation and Experiment Li, Yongsheng; Shi, Shujing; Zhu, Lihui JOM, Vol. 71, Issue 5 https://doi.org/10.1007/s11837-019-03399-7	journal	February 2019
Radiation Tolerance in Nano-Structured Crystalline Fe(Cr)/Amorphous SiOC Composite Su, Qing; Wang, Tianyao; Shao, Lin Crystals, Vol. 9, Issue 3 https://doi.org/10.3390/cryst9030147	journal	March 2019
Nanoscale Phase Evolution during Continuum Decomposition of Fe-Cr Alloys Li, Yongsheng; Zhu, Lihui; Liu, Chengwei Materials, Vol. 10, Issue 12 https://doi.org/10.3390/ma10121431	journal	December 2017

Similar Records

Radiation-Induced Segregation and Phase Stability in Candidate Alloys for the Advanced Burner Reactor

Technical Report · Sun May 29 00:00:00 EDT 2011 · OSTI ID:1335617

Was, Gary S; Wirth, Brian D

Radiation-induced solute segregation and precipitation in alloys. [3. 2 MeV /sup 58/Ni/sup +/ at 425/sup 0/C and 625/sup 0/C]

Journal Article · Fri Dec 01 00:00:00 EST 1978 · Metall. Trans., A; (United States) · OSTI ID:1335617

Lam, N Q; Okamoto, P R; Wiedersich, H; +1 more

Microstructure-Dependent Rate Theory Model of Radiation-Induced Segregation in Binary Alloys

Journal Article · Mon May 31 00:00:00 EDT 2021 · Frontiers in Materials · OSTI ID:1335617

Hu, Shenyang; Li, Yulan; Burkes, Douglas; +1 more

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
Fe-Cr alloys
Monte Carlo simulation
Di usion
Irradiation e ect
Segregation

Title: Modeling radiation induced segregation in Iron-Chromium alloys

Citation Formats

References (40)

Cited By (6)

Similar Records

Related Subjects