TY - JOUR

T1 - Object Kinetic Monte Carlo calculations of irradiated Fe–Cr dilute alloys: The effect of the interaction radius between substitutional Cr and self-interstitial Fe

AU - Gamez, L.

AU - Gamez, B.

AU - Caturla, Maria José

AU - Terentyev, Dmitry

AU - Perlado, J. Manuel

N1 - Score=10

PY - 2011/7/15

Y1 - 2011/7/15

N2 - Object Kinetic Monte Carlo 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 Object Kinetic Monte Carlo 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 interaction radii. 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 Object Kinetic Monte Carlo 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 irradiated dilute Fe–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 substitutional Cr and self-interstitial Fe atoms. A parametric study is presented on the effect of the capture radius on the simulated recovery curves.

AB - Object Kinetic Monte Carlo 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 Object Kinetic Monte Carlo 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 interaction radii. 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 Object Kinetic Monte Carlo 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 irradiated dilute Fe–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 substitutional Cr and self-interstitial Fe atoms. A parametric study is presented on the effect of the capture radius on the simulated recovery curves.

KW - Monte Carlo simulations

KW - FeCr alloys

KW - Radiation effects

KW - Fusion material

KW - Fission materials

UR - https://ecm.sckcen.be/OTCS/llisapi.dll/overview/39155745

U2 - 10.1016/j.nimb.2010.12.044

DO - 10.1016/j.nimb.2010.12.044

M3 - Article

VL - 269

SP - 1684

EP - 1688

JO - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

SN - 0168-583X

IS - 14

ER -