Calculations of dislocation mobility using nudged elastic band method and first principles DFT calculations

• Published in: Philosophical Magazine
• Language: English
• Published: Taylor & Francis 2010
• Subjects: Physical Sciences; Hannes; Iceland
• Online Access: http://hdl.handle.net/2262/47527; https://doi.org/10.1080/14786430701767402

Abstract We present a new technique which makes it possible to determine mobility properties of dislocations with first principles accuracy without having to apply corrections for the influence of boundary conditions. The Nudged Elastic Band method is used together with periodic boundary conditions and all dislocations included in the simulated cell are coherently displaced during the calculations. The method is applied to the displacement of a non-dissociated shuffle screw dislocation in silicon along two different directions. Peierls energies as well as dislocation structure as a function of the dislocation position in the lattice have been obtained. We have determined the Peierls stresses for both directions, in excellent agreement with previous determinations. Finally, we discuss the advantages of the technique over other methods. : User ID: 9486497 merged with this user on 21-Aug-2007 by Office, Editorial (Jonsson, Hannes) [e-mail] (Pizzagalli, Laurent) [e-mail] (Beauchamp, Pierre) [e-mail] (Jonsson, Hannes) LMP / CNRS - SP2MI, Bd Marie et Pierre Curie, BP 30179--> - F-86962 - Futuroscope Chasseneuil - FRANCE (Pizzagalli, Laurent) LMP / CNRS - FRANCE (Beauchamp, Pierre) University of Iceland, Science Institute - ICELAND (Jonsson, Hannes) FRANCE ICELAND