Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys
Abstract
Nonequilibrium chemical redistribution in open systems submitted to external forces, such as particle irradiation, leads to changes in the structural properties of the material, potentially driving the system to failure. Such redistribution is controlled by the complex interplay between the production of point defects, atomic transport rates, and the sink character of the microstructure. In this work, we analyze this interplay by means of a kinetic Monte Carlo (KMC) framework with an underlying atomistic model for the Fe-Cr model alloy to study the effect of ideal defect sinks on Cr concentration profiles, with a particular focus on the role of interface density. We observe that the amount of segregation decreases linearly with decreasing interface spacing. Within the framework of the thermodynamics of irreversible processes, a general analytical model is derived and assessed against the KMC simulations to elucidate the structure-property relationship of this system. Interestingly, in the kinetic regime where elimination of point defects at sinks is dominant over bulk recombination, the solute segregation does not directly depend on the dose rate but only on the density of sinks. Furthermore, this model provides new insight into the design of microstructures that mitigate chemical redistribution and improve radiation tolerance.
- Authors:
-
[1];
[1]
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. Paris-Saclay, Gif-sur-Yvette (France)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1435539
- Alternate Identifier(s):
- OSTI ID: 1424815
- Report Number(s):
- LA-UR-18-21546
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US1900069
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 10; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Segregation; Diffusion; Irradiation
Citation Formats
Martinez, Enrique Saez, Senninger, Oriane, Caro, Alfredo, Soisson, Frederic, Nastar, Maylise, and Uberuaga, Blas P. Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.120.106101.
Martinez, Enrique Saez, Senninger, Oriane, Caro, Alfredo, Soisson, Frederic, Nastar, Maylise, & Uberuaga, Blas P. Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys. United States. doi:10.1103/PhysRevLett.120.106101.
Martinez, Enrique Saez, Senninger, Oriane, Caro, Alfredo, Soisson, Frederic, Nastar, Maylise, and Uberuaga, Blas P. Thu .
"Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys". United States. doi:10.1103/PhysRevLett.120.106101. https://www.osti.gov/servlets/purl/1435539.
@article{osti_1435539,
title = {Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys},
author = {Martinez, Enrique Saez and Senninger, Oriane and Caro, Alfredo and Soisson, Frederic and Nastar, Maylise and Uberuaga, Blas P.},
abstractNote = {Nonequilibrium chemical redistribution in open systems submitted to external forces, such as particle irradiation, leads to changes in the structural properties of the material, potentially driving the system to failure. Such redistribution is controlled by the complex interplay between the production of point defects, atomic transport rates, and the sink character of the microstructure. In this work, we analyze this interplay by means of a kinetic Monte Carlo (KMC) framework with an underlying atomistic model for the Fe-Cr model alloy to study the effect of ideal defect sinks on Cr concentration profiles, with a particular focus on the role of interface density. We observe that the amount of segregation decreases linearly with decreasing interface spacing. Within the framework of the thermodynamics of irreversible processes, a general analytical model is derived and assessed against the KMC simulations to elucidate the structure-property relationship of this system. Interestingly, in the kinetic regime where elimination of point defects at sinks is dominant over bulk recombination, the solute segregation does not directly depend on the dose rate but only on the density of sinks. Furthermore, this model provides new insight into the design of microstructures that mitigate chemical redistribution and improve radiation tolerance.},
doi = {10.1103/PhysRevLett.120.106101},
journal = {Physical Review Letters},
number = 10,
volume = 120,
place = {United States},
year = {2018},
month = {3}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 2 works
Citation information provided by
Web of Science
Web of Science
Figures / Tables:
Figure 1: (a) Cr, (b) Vacancy, and (c) Self-interstitial concentration (X) profiles at steady-state in a Fe-Cr alloy with X$^{nominal}_{Cr}$ = 0.03 and at 500 K with a dose rate of 10-6 dpa/s for three different interface densities (0.010, 0.048 and 0.165 nm-1). Results for interface densities of 0.048 andmore »
All figures and tables
(5 total)
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Exact stochastic simulation of coupled chemical reactions
journal, December 1977
- Gillespie, Daniel T.
- The Journal of Physical Chemistry, Vol. 81, Issue 25
Effect of grain boundary orientation on radiation-induced segregation in a Fe–15.2at.% Cr alloy
journal, May 2013
- Hu, Rong; Smith, George D. W.; Marquis, Emmanuelle A.
- Acta Materialia, Vol. 61, Issue 9
Design of Radiation Tolerant Materials Via Interface Engineering
journal, September 2013
- Han, Weizhong; Demkowicz, Michael J.; Mara, Nathan A.
- Advanced Materials, Vol. 25, Issue 48
On grain-size-dependent void swelling in pure copper irradiated with fission neutrons
journal, April 2002
- Singh, B. N.; Eldrup, M.; Zinkle, S. J.
- Philosophical Magazine A, Vol. 82, Issue 6
Stress Corrosion Cracking Behavior of Alloys in Aggressive Nuclear Reactor Core Environments
journal, January 2007
- Was, G. S.; Andresen, P. L.
- CORROSION, Vol. 63, Issue 1
Atomistic simulations of the decomposition kinetics in Fe–Cr alloys: Influence of magnetism
journal, July 2014
- Senninger, Oriane; Martínez, Enrique; Soisson, Frédéric
- Acta Materialia, Vol. 73
On the estimation of sink-absorption terms in reaction-rate-theory analysis of radiation damage
journal, July 1978
- Nichols, F. A.
- Journal of Nuclear Materials, Vol. 75, Issue 1
Materials challenges in nuclear energy
journal, February 2013
- Zinkle, S. J.; Was, G. S.
- Acta Materialia, Vol. 61, Issue 3
A new algorithm for Monte Carlo simulation of Ising spin systems
journal, January 1975
- Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L.
- Journal of Computational Physics, Vol. 17, Issue 1
Application of the inverse Kirkendall model of radiation-induced segregation to ferritic–martensitic alloys
journal, June 2012
- Wharry, Janelle P.; Jiao, Zhijie; Was, Gary S.
- Journal of Nuclear Materials, Vol. 425, Issue 1-3
Simulations of Decomposition Kinetics of Fe-Cr Solid Solutions during Thermal Aging
journal, June 2011
- Martinez, Enrique; Fu, Chu Chun; Levesque, Maximilien
- Solid State Phenomena, Vol. 172-174
Defect-interface interactions
journal, October 2015
- Beyerlein, I. J.; Demkowicz, M. J.; Misra, A.
- Progress in Materials Science, Vol. 74
Interaction of small mobile stacking fault tetrahedra with free surfaces, dislocations, and interfaces in Cu and Cu-Nb
journal, February 2016
- Martínez, Enrique; Uberuaga, Blas P.; Beyerlein, Irene J.
- Physical Review B, Vol. 93, Issue 5
Decomposition kinetics of Fe-Cr solid solutions during thermal aging
journal, December 2012
- Martínez, Enrique; Senninger, Oriane; Fu, Chu-Chun
- Physical Review B, Vol. 86, Issue 22
A general method for numerically simulating the stochastic time evolution of coupled chemical reactions
journal, December 1976
- Gillespie, Daniel T.
- Journal of Computational Physics, Vol. 22, Issue 4
A theory of radiation-induced segregation in concentrated alloys
journal, August 1979
- Wiedersich, H.; Okamoto, P. R.; Lam, N. Q.
- Journal of Nuclear Materials, Vol. 83, Issue 1
Comparison of radiation-induced segregation in ultrafine-grained and conventional 316 austenitic stainless steels
journal, May 2011
- Etienne, A.; Radiguet, B.; Cunningham, N. J.
- Ultramicroscopy, Vol. 111, Issue 6
Superior radiation-resistant nanoengineered austenitic 304L stainless steel for applications in extreme radiation environments
journal, January 2015
- Sun, C.; Zheng, S.; Wei, C. C.
- Scientific Reports, Vol. 5, Issue 1
Radiation damage tolerant nanomaterials
journal, November 2013
- Beyerlein, I. J.; Caro, A.; Demkowicz, M. J.
- Materials Today, Vol. 16, Issue 11
A systematic study of radiation-induced segregation in ferritic–martensitic alloys
journal, November 2013
- Wharry, Janelle P.; Was, Gary S.
- Journal of Nuclear Materials, Vol. 442, Issue 1-3
Modeling radiation induced segregation in iron–chromium alloys
journal, January 2016
- Senninger, Oriane; Soisson, Frédéric; Martínez, Enrique
- Acta Materialia, Vol. 103
Atomistic modeling of phase transformations: Point-defect concentrations and the time-scale problem
journal, December 2012
- Nastar, M.; Soisson, F.
- Physical Review B, Vol. 86, Issue 22
Reciprocal Relations in Irreversible Processes. I.
journal, February 1931
- Onsager, Lars
- Physical Review, Vol. 37, Issue 4
Figures / Tables found in this record:
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.