Self-interstitial clusters in radiation damage accumulation: coupled molecular dynamics and metadynamics simulations

Paul Monasterio (), Sidney Yip () and Bilge Yildiz ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 4, 1-7

Abstract: Self-interstitial interactions causing volume expansion in bcc Fe are studied through an idealized microstructure evolution model in which only self-interstial atoms (SIAs) are inserted. Using a combination of non-equilibrium molecular dynamics simulations and a metadynamics algorithm, meta-stable SIA clusters are observed to nucleate and grow into dislocation loops or localized amorphous phases, both contributing to swelling behavior persisting well beyond the atomistic time scale. A non-monotonic local density variation with dose rate is found and attributed to competing evolutions of different defective structures. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Keywords: Computational Methods (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-30778-y

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