Migration mechanisms of self-interstitial atoms and their clusters in Fe-Cr alloys

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The mobility of self-interstitial atoms (SIAs) and their clusters in pure iron and iron-chromium alloys was studied by atomic scale modelling techniques. Molecular dynamics (MD) was used to simulate thermally activated motion, i.e. diffusion, and its mechanisms whereas molecular statics was used to estimate energies of interactions of SIA and SIA clusters with Cr-impurities. It is shown that the presence of Cr atoms reduces the diffusivity of SIAs and their clusters in a non monotonic way with increasing Cr concentration. The main reason for this reduction is the presence of a long-range attractive interaction between self-interstitials in the crowdion configuration and Cr atoms. The migration mechanisms behind this effect are discussed relying on the results obtained from the MD simulations.


Original languageEnglish
PublisherBelgian Nuclear Research Center
Number of pages36
Publication statusPublished - 2 Jul 2006

Publication series

NameSCK•CEN Reports
PublisherStudiecentrum voor Kernenergie


  • Fe-Cr alloys, diffusion, interstitial atom

ID: 318186