  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.
