An Atomistic Modelling Study of the Properties of Dislocation Loops in Zirconium

Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence [1, 2, 3, 4]. The bombardment by neutrons produces point defects, which evolve into dislocation loops that contribute to a non-uniform growth phenomenon called irradiation-induced growth (IIG). To gain insights into these dislocation loops in Zr we studied them using atomistic simulation. We constructed and relaxed dislocation loops of various types. We find that the energies of 〈a〉 loops on different habit planes are similar, but our results indicate that they are most likely to form on the 1st prismatic plane and then reduce their energy by rotating onto the 2nd prismatic plane. By simulating loops of different aspect ratios, we find that, based on energetics alone, the shape of 〈a〉 loops does not depend on character, and that these loops become increasingly elliptical as their size increases. Additionally, we find that interstitial 〈c/2+p〉 loops and vacancy 〈c〉 loops are both energetically feasible and so the possibility of these should be considered in future work. Our findings offer important insights into loop formation and evolution, which are difficult to probe experimentally.