658
Views
22
CrossRef citations to date
0
Altmetric
Original Articles

Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations

, &
Pages 91-100 | Received 25 May 2007, Accepted 23 Oct 2007, Published online: 07 Dec 2007
 

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.

Acknowledgements

The authors are grateful to Dr. Ladislas Kubin for a critical reading of the manuscript. One of us (LP) thanks the Poitou-Charentes region and the University of Iceland Research Fund for financial support during his stay in Reykjavik.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.