The evolution of radiation-induced point defects near symmetrical tilt Sigma 5 (310) < 001 > grain boundary in pure delta-plutonium: A molecular dynamics study

YZ Wang and WB Liu and JH Zhang and Y Di and PH Chen, NUCLEAR ENGINEERING AND TECHNOLOGY, 53, 1587-1592 (2021).

DOI: 10.1016/j.net.2020.11.001

The effects of the symmetrical tilt Sigma 5 (310) < 001 > grain boundary (GB) on the evolution of radiation-induced point defects in pure delta- plutonium (Pu) were studied by Molecular dynamics (MD) simulations. The evolution of radiation-induced point defects was obtained when primary knock-on atom (PKA) was respectively set as -15 angstrom and 15 angstrom far from the GB and the number of residual defects was obtained as the distance from PKA to GB was changed. According to the results, compared with vacancies, interstitial atoms were more easily absorbed by GB. In addition, the formation energy of point defects was also calculated. The results showed that there was almost no difference for the formation energy of vacancies in the all matrix. However, the formation energy of interstitial atoms close to the GB was lower than that in the other bulk regions. (C) 2020 Korean Nuclear Society, Published by Elsevier Korea LLC.

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