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Title: 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:
ORCiD logo [1];  [2];  [1];  [2];  [2]; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. 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}
}

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Figures / Tables:

Figure 1 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 » 0.165 nm-1 have been replicated from smaller simulation cells for clarity (in all simulations, there was only one interface in the simulation cell).« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.