Atomic-level computer simulation of the interaction between dislocations and interstitial loops in α-zirconium

Abstract

Zirconium is an important metal for internal components of nuclear reactors, yet there have been few computer simulation studies of the interaction between dislocations and interstitial dislocation loops that are created in this metal by radiation damage. Reaction mechanisms have been simulated in this work by using an interatomic potential developed by Mendelev and Ackland (2007 Phil. Mag. Lett. 87 349) that has been shown to provide a good description of the core structure and glide resistance of dislocations on the principal slip plane . The interaction of both edge and screw dislocations of the slip system with small prismatic loops containing up to 156 interstitial atoms has been considered. If a loop intersects the dislocation glide plane it becomes absorbed on the dislocation line in most situations. If it does not intersect the glide plane but has a Burgers vector inclined to that of the dislocation, it glides to and is absorbed by the line in most cases. The obstacle resistance of loops is relatively strong for screw dislocations in comparison with edges, but loop absorption by screws is only temporary.