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Multiscale modelling of defect kinetics in irradiated iron

Abstract

Changes in microstructure and mechanical properties of nuclear materials are governed by the kinetics of defects produced by irradiation. The population of vacancies, interstitials and their clusters can however be followed only indirectly, for example by macroscopic resistivity measurements. The information on the mobility, recombination, clustering or dissociation of defects provided by such experiments is both extremely rich and difficult to interpret. By combining ab initio and kinetic Monte Carlo methods, we successfully reproduce the abrupt resistivity changes—so-called recovery stages—observed upon annealing at increasing temperatures after electron irradiation in α-iron. New features in the mechanisms responsible for these stages are revealed. We show that di-vacancies and tri-interstitials contribute to the stages attributed to mono-vacancy and di-interstitial migration respectively. We also predict the effect of the unexpected low migration barriers found for tri- and quadri-vacancies, and discuss the challenging questions raised by the mobility of larger defect clusters.

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Figure 1: Resistivity recovery stages after electron irradiation.
Figure 2: Migration of interstitial-type defects.
Figure 3: Migration of vacancy-type defects.
Figure 4: Resistivity recovery and defect population evolution along isochronal annealing after electron irradiation.
Figure 5: Effect of irradiation dose.
Figure 6: Snapshots of the defect population evolution in the course of isochronal annealing of α-Fe.

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Acknowledgements

We thank G. Martin for discussions, G. Landa and P. Bellon for a critical reading of the manuscript and N. V. Doan and E. Adam for help in visualization codes. This work was supported by the PERFECT European Integrated Project under Contract No. FI6O-CT-2003-508840 and by the joint research program SMIRN between EDF, CEA and CNRS.

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Correspondence to François Willaime.

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Fu, CC., Torre, J., Willaime, F. et al. Multiscale modelling of defect kinetics in irradiated iron. Nature Mater 4, 68–74 (2005). https://doi.org/10.1038/nmat1286

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