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

Regular Article


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.


Computational Methods 


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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  1. 1.Department of Nuclear Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA
  2. 2.Department of Materials Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA

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