Atomistic Simulations of Dislocations in Zirconium Alloys

Abstract

This research is focused on understanding the damage structures generated in irradiated materials, of application to components within nuclear power plants. We carry out molecular dynamics (MD) simulations to model the effect of a high-energy impact by neutrons. We use both a model of dislocation energy and MD to explore the habit planes of <a>-type dislocation loops, while cascade simulations are produced to investigate the effect of irradiation on those loops. Using MD/Monte Carlo simulations, the role of Ni-based precipitates on the stability of dislocation loops and their distribution are elucidated in Zr-rich alloys.