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Title: Modeling radiation induced segregation in Iron-Chromium alloys

Abstract

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.

Authors:
 [1];  [1];  [2];  [1];  [1];  [3]
  1. Alternative Energies and Atomic Energy Commission (CEA), Saclay (France)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  3. SIMAP, Cedex (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:
1335617
Alternate Identifier(s):
OSTI ID: 1397671
Report Number(s):
LA-UR-15-28564
Journal ID: ISSN 1359-6454
Grant/Contract Number:
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 103; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; Fe-Cr alloys; Monte Carlo simulation; Di usion; Irradiation e ect; Segregation

Citation Formats

Senninger, Oriane, Soisson, Frederic, Martinez Saez, Enrique, Nastar, Maylise, Fu, Chu-Chun, and Brechet, Yves. Modeling radiation induced segregation in Iron-Chromium alloys. United States: N. p., 2015. Web. doi:10.1016/j.actamat.2015.09.058.
Senninger, Oriane, Soisson, Frederic, Martinez Saez, Enrique, Nastar, Maylise, Fu, Chu-Chun, & Brechet, Yves. Modeling radiation induced segregation in Iron-Chromium alloys. United States. doi:10.1016/j.actamat.2015.09.058.
Senninger, Oriane, Soisson, Frederic, Martinez Saez, Enrique, Nastar, Maylise, Fu, Chu-Chun, and Brechet, Yves. Fri . "Modeling radiation induced segregation in Iron-Chromium alloys". United States. doi:10.1016/j.actamat.2015.09.058. https://www.osti.gov/servlets/purl/1335617.
@article{osti_1335617,
title = {Modeling radiation induced segregation in Iron-Chromium alloys},
author = {Senninger, Oriane and Soisson, Frederic and Martinez Saez, Enrique and Nastar, Maylise and Fu, Chu-Chun and Brechet, Yves},
abstractNote = {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.},
doi = {10.1016/j.actamat.2015.09.058},
journal = {Acta Materialia},
number = ,
volume = 103,
place = {United States},
year = {Fri Oct 16 00:00:00 EDT 2015},
month = {Fri Oct 16 00:00:00 EDT 2015}
}

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