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Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations
2012
Physical Review B
The oxygen and uranium Frenkel pair (FP) recombination mechanisms are studied in UO 2 using an empirical interatomic potential accounting for the polarizability of the ions, namely a dynamical core-shell model. The results are compared to a more conventional rigid-ion model. Both model types have been implemented into the CP2K program package and thoroughly validated. The overall picture indicates that the FP recombination mechanism is a complex process involving several phenomena. The FP
doi:10.1103/physrevb.85.184103
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