Secondary slip of screw dislocations in zirconium

TL;DR

This study uses molecular dynamics and NEB calculations to investigate the mechanisms of secondary slip in screw dislocations of zirconium, revealing stress-dependent glide behaviors and the conditions favoring basal slip.

Contribution

It provides new insights into the stress-dependent transition of screw dislocation glide mechanisms in zirconium, combining MD simulations with NEB calculations.

Findings

Dislocations perform random motion in prismatic planes with occasional cross-slip.

Basal slip results from combined prismatic and pyramidal slip at high stress.

At low stress, kink spread in basal planes favors basal slip, aligning with experimental observations.

Abstract

Plasticity in hexagonal close-packed zirconium is controlled by screw dislocations which easily glide in the prismatic planes where they are dissociated. At high enough temperatures, these dislocations can deviate out of the prism planes to also glide in the first order pyramidal and basal planes. To get a better understanding of these secondary slip systems, we have performed molecular dynamics (MD) simulations of a screw dislocation gliding in a basal plane. The gliding dislocation remains dissociated in the prism plane where it performs a random motion and occasionally cross-slips out of its habit plane by the nucleation and propagation of a kink-pair. Deviation planes are always pyramidal, with an equal probability to cross-slip in the two pyramidal planes on both sides of the basal plane, thus leading to basal slip on average. Basal slip appears therefore as a combination of prismatic and pyramidal slip in the high stress regime explored in MD simulations. This is confirmed by nudged elastic band (NEB) calculations. But NEB calculations also reveal a change of glide mechanism for a decreasing applied stress. At low stress, kinks do not lie anymore in the pyramidal planes. They are now spread in the basal planes, thus fully compatible with a motion of the screw dislocation confined to the basal plane as seen in experiments. Basal slip, which is in competition with pyramidal slip, appears therefore favoured at low stress in pure zirconium.