A new technique was presented which made it possible to determine the mobility properties of dislocations, to first-principles accuracy, without having to apply corrections for the influence of boundary conditions. The nudged elastic band method was used, together with periodic boundary conditions, and all of the dislocations included in the simulated cell were coherently displaced during the calculations. The method was applied to the displacement of a non-dissociated shuffle screw dislocation in silicon along two different directions. Peierls energies as well as the dislocation structure as a function of the dislocation position in the lattice were obtained. The Peierls stresses were determined for both directions, yielding excellent agreement with previous determinations.

Calculations of Dislocation Mobility Using Nudged Elastic Band Method and First Principles DFT Calculations. L.Pizzagalli, P.Beauchamp, H.Jónsson: Philosophical Magazine, 2008, 88[1], 91-100