Modelling of solute cluster and H-dislocation interactions in zirconium

Daniel J M King1

Jana Smutna1, P. A. Burr2, M.R. Wenman1

1Imperial College London and 2University of New South Wales


The work under this title is two-fold: (1) Quantum mechanics (QM) is used to calculate the fundamental interactions between solute species such as Nb, Fe and Sn, that are added to Zirconium alloys to improve mechanical properties and corrosion resistance, as triplet clusters in HCP Zr. (2) QM and molecular mechanics (MM) in a QMMM hybrid approach is used to calculate the H-dislocation interaction, two features which accumilate to significant concentrations as a results of long term in-core operation in light water reactors. The results of both works can provide some insight into past experimental observations of segregation and trapping in commerical Zr alloys and be further used in higher order predictive codes.

Event Timeslots (1)

Thursday – 16th September 2021
Daniel J M King