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; Gamez Mejias, Berta; Caturla Terol, Maria Jose; Terentyev, D. y 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.

Descripción

Título: Object Kinetic Monte Carlo calculations of irradiated Fe-Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe
Autor/es:
  • Gámez Mejías, María de Linarejos
  • Gamez Mejias, Berta
  • Caturla Terol, Maria Jose
  • Terentyev, D.
  • Perlado Martín, José Manuel
Tipo de Documento: Artículo
Título de Revista/Publicación: Nuclear Instruments and Methods in Physics Research B
Fecha: Julio 2011
Volumen: 269
Materias:
Escuela: E.T.S.I. Industriales (UPM)
Departamento: Física Aplicada a la Ingeniería Industrial [hasta 2014]
Licencias Creative Commons: Reconocimiento - Sin obra derivada - No comercial

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Resumen

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.

Más información

ID de Registro: 11158
Identificador DC: http://oa.upm.es/11158/
Identificador OAI: oai:oa.upm.es:11158
Identificador DOI: 10.1016/j.nimb.2010.12.044
Depositado por: Memoria Investigacion
Depositado el: 26 Jun 2012 08:00
Ultima Modificación: 06 Sep 2017 16:21
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