Molecular dynamics simulations of screw dislocation mobility in bcc Nb

The screw dislocation mobility in bcc Nb has been studied by molecular dynamics (MD) simulations at different strain rates and temperatures using an embedded-atom method (EAM) potential. Static properties of the screw dislocation, as determined with the EAM potential, are in agreement with previous density-functional-theory calculations. The elementary slip plane of the screw dislocation remains (110) for all studied strain rates (in the range 6.3 x 10(7)-6.3 x 10(9) s(-1)) and temperatures (5 to 550 K). However, the consecutive cross-slip on different symmetry-equivalent (110) planes leads to an effective glide on (112) planes. It is demonstrated that the screw dislocation trajectories, velocities and waviness of the screw dislocation depend on the crystallographic indices, (110) or (112), of the maximum resolved shear stress plane. The waiting time for the start of the screw dislocation motion increases exponentially with decreasing strain rate, substantiating the necessity to apply in future accelerated MD techniques in order to compare with macroscopic stress-strain experiments.

Automated summary

The screw dislocation mobility in bcc Nb was studied through molecular dynamics simulations, showing that the elementary slip plane remains the same while consecutive cross-slip on different symmetry-equivalent planes leads to effective glide. The screw dislocation trajectories, velocities, and waviness depend on the crystallographic indices of the maximum resolved shear stress plane, with the waiting time for screw dislocation motion increasing exponentially with decreasing strain rate.