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

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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.

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Authors and Affiliations

  1. Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA

    Paul R. Monasterio, Sidney Yip & Bilge Yildiz

  2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA

    Sidney Yip

Authors
  1. Paul R. Monasterio
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  2. Sidney Yip
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  3. Bilge Yildiz
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Corresponding authors

Correspondence to Paul R. Monasterio, Sidney Yip or Bilge Yildiz.

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Monasterio, P.R., Yip, S. & Yildiz, B. Self-interstitial clusters in radiation damage accumulation: coupled molecular dynamics and metadynamics simulations. Eur. Phys. J. B 86, 118 (2013). https://doi.org/10.1140/epjb/e2013-30778-y

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  • DOI: https://doi.org/10.1140/epjb/e2013-30778-y

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