Modeling radiation induced segregation in iron–chromium alloys

Radiation induced segregation in ferritic Fe–Cr alloys is studied by Atomistic Kinetic Monte Carlo simulations that include diffusion of chemical species by vacancy and interstitial migration, recombination, and elimination at sinks. The parameters of the diffusion model are fitted to DFT calculatio...

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Bibliographic Details
Published in:Acta materialia 2016-01, Vol.103, p.1-11
Main Authors: Senninger, Oriane, Soisson, Frédéric, Martínez, Enrique, Nastar, Maylise, Fu, Chu-Chun, Bréchet, Yves
Format: Article
Language:English
Subjects:
Alloys
Chemical Sciences
Chromium
Computer simulation
Depletion
Diffusion
Enrichment
Fe–Cr alloys
Intermetallic compounds
Irradiation effect
Material chemistry
Mathematical models
Monte Carlo simulation
Segregation
Segregations
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Summary:Radiation induced segregation in ferritic Fe–Cr alloys is studied by Atomistic Kinetic Monte Carlo simulations that include diffusion of chemical species by vacancy and interstitial migration, recombination, and elimination at sinks. The parameters of the diffusion model are fitted to DFT calculations. Transport coefficients that control the coupling between diffusion 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 find that the diffusion of vacancies toward sinks leads to a Cr depletion. Meanwhile, the diffusion 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. [Display omitted]
ISSN:1359-6454
1873-2453
DOI:10.1016/j.actamat.2015.09.058