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An extensive database of atomic displacement cascades in iron has been developed using the method of molecular dynamics (MD). More than 300 simulations have been completed at 100K with energies between 0.1 and 100 keV. This encompasses nearly all energies relevant to fission reactor irradiation environments since a 100 keV MD cascade corresponds to the average iron cascade following a collision with a 5.1 MeV neutron. Extensive statistical analysis of the database has determined representative average values for several primary damage parameters: the total number of surviving point defects, the fraction of the surviving point defects contained in clusters formed during cascade cooling, and a measure of the size distribution of the in-cascade point defect clusters. The cascade energy dependence of the MD-based primary damage parameters has been used to obtain spectrum-averaged defect production cross sections for typical fission reactor neutron energy spectra as a function of depth through the reactor pressure vessel. The attenuation of the spectrum-averaged cross sections for total point defect survival and the fraction of either interstitials or vacancies in clusters are quite similar to that for the NRT dpa. However, the cross sections derived to account for the energy dependence of the point defect cluster size distributions exhibit a potentially significant variation through the vessel. The production rate of large interstitial clusters decreases more rapidly than dpa whereas the production of large vacancy clusters is slower than dpa.
damage attenuation, displacement cascades, ferritic steels, modeling, molecular dynamics, point defects, pressure vessels, radiation damage
Senior Research Staff, Oak Ridge National Laboratory, Oak Ridge, TN
Lead Scientist, Pacific Northwest National Laboratory, Richland, WA