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Abstract
Point defects and defect clusters have been observed in metals irradiated by high-energy particles. Interactions of these defects between themselves and with existing microstructure features cause microstructure evolution and lead to changes in mechanical and physical properties of the irradiated materials. Models for prediction of radiation-induced changes should include details of reactions involving defects, and so in this paper we present the results of atomic-scale computer modelling of interactions between a cluster of self-interstitial atoms (SIAs) and a single vacancy in models of bcc, fcc and hcp metals. The vacancy is taken to lie on or within the glide prism of the cluster. This type of reaction is considered to be one of the most frequent because formation of SIA clusters, particularly glissile clusters, is commonly observed in high-energy displacement cascades in all metals. The interaction depends strongly on the dislocation nature of the cluster and therefore these interactions are different in the three crystal structures. Vacancy–SIA recombination, in particular, is inhibited by dissociation of the SIA loop on its glide prism.
Acknowledgements
The research was supported by the UK Engineering and Physical Sciences Research Council, the Spanish Ministerio de Ciencia y Tecnología ((BFM2000-0596-C03-03) and (PB1998-0780-C02-01)), grant FIKS-CT-2001-00137 (‘SIRENA’) and Thematic Network grant FIR1-CT-2001-20136 (‘ITEM’) from the Council of the European Commission. Part of the computing has been carried out in Centre de Supercomputació de Catalunya (CESCA), Barcelona.