Atomistic Simulation of kinks for 1/2a<111> Screw Dislocation in Ta

Abstract

We study the structure and formation energy of kinks in 1/2a<111> screw dislocation in metallic Ta Embedded Atom Model Force Field parameterized using quantum mechanical computations. We studied a/3<112> kinks using a simulation cell containing four dislocations in a quadrupole arrangement. We impose periodic boundary conditions in the directions perpendicular to [111] and fixed boundaries in the [111] direction. We find that two, energetically equivalent, core configurations for the 1/2a<111> dislocation lead to 8 distinguishable single kinks and 16 kink pairs. The different mismatches of core configurations along [111] direction cause variations in kink formation energy. The lowest formation energy of a kink pair is determined to be 0.73 eV. The geometric features of such kink pair have been studied with the help of structural analysis of the atomistic model. We also compare the activation energy for dislocation motion via the double kink mechanism with the activation energy for a rigid dislocation motion from a dipole annihilation simulation. We find that the migration energy for dislocation motion via double kink formation is 0.016 eV/b, which is less than the quarter of the migration energy associated with the kink free motion of a straight dislocation, 0.073 eV/b.