Object Kinetic Monte Carlo calculations of irradiated Fe-Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe

Gámez Mejías, María de Linarejos and Gamez Mejias, Berta and Caturla Terol, Maria Jose and Terentyev, D. and Perlado Martín, José Manuel (2011). Object Kinetic Monte Carlo calculations of irradiated Fe-Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe. "Nuclear Instruments and Methods in Physics Research B", v. 269 (n. 14); pp. 1684-1688. ISSN 0167-5087. https://doi.org/10.1016/j.nimb.2010.12.044.

Description

Title: Object Kinetic Monte Carlo calculations of irradiated Fe-Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe
Author/s:
  • Gámez Mejías, María de Linarejos
  • Gamez Mejias, Berta
  • Caturla Terol, Maria Jose
  • Terentyev, D.
  • Perlado Martín, José Manuel
Item Type: Article
Título de Revista/Publicación: Nuclear Instruments and Methods in Physics Research B
Date: July 2011
Volume: 269
Subjects:
Faculty: E.T.S.I. Industriales (UPM)
Department: Física Aplicada a la Ingeniería Industrial [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

ObjectKineticMonteCarlo models allow for the study of the evolution of the damage created by irradiation to time scales that are comparable to those achieved experimentally. Therefore, the essential ObjectKineticMonteCarlo parameters can be validated through comparison with experiments. However, this validation is not trivial since a large number of parameters is necessary, including migration energies of point defects and their clusters, binding energies of point defects in clusters, as well as the interactionradii. This is particularly cumbersome when describing an alloy, such as the Fe–Cr system, which is of interest for fusion energy applications. In this work we describe an ObjectKineticMonteCarlo model for Fe–Cr alloys in the dilute limit. The parameters used in the model come either from density functional theory calculations or from empirical interatomic potentials. This model is used to reproduce isochronal resistivity recovery experiments of electron irradiateddiluteFe–Cr alloys performed by Abe and Kuramoto. The comparison between the calculated results and the experiments reveal that an important parameter is the capture radius between substitutionalCr and self-interstitialFe atoms. A parametric study is presented on the effect of the capture radius on the simulated recovery curves.

More information

Item ID: 11158
DC Identifier: http://oa.upm.es/11158/
OAI Identifier: oai:oa.upm.es:11158
DOI: 10.1016/j.nimb.2010.12.044
Deposited by: Memoria Investigacion
Deposited on: 26 Jun 2012 08:00
Last Modified: 06 Sep 2017 16:21
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