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

Laurent Pizzagalli, P. Beauchamp, H. Jónsson

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)91-100
Number of pages10
JournalPhilosophical Magazine
Issue number1
Publication statusPublished - Jan 2008

Bibliographical note

Funding Information:
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.


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