https://doi.org/10.1140/epjb/e2013-30778-y
Regular Article
Self-interstitial clusters in radiation damage accumulation: coupled molecular dynamics and metadynamics simulations
1 Department of Nuclear Science and
Engineering, Massachusetts Institute of Technology, Cambridge, MA
02139,
USA
2 Department of Materials Science and
Engineering, Massachusetts Institute of Technology, Cambridge, MA
02139,
USA
a e-mail: paul.monasterio@gmail.com
b e-mail: syip@mit.edu
c e-mail: byildiz@mit.edu
Received:
26
August
2012
Received in final form:
20
January
2013
Published online:
27
March
2013
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.
Key words: Computational Methods
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2013