First principles determination of the Peierls stress of the shuffle screw dislocation in silicon

Details First principles determination of the Peierls stress of the shuffle screw dislocation in silicon First principles determination of the Peierls stress of the shuffle screw dislocation in silicon

2007-09-11

arxiv.org/abs/0709.1604v1

Philosophical Magazine Letters 84, 11 (2004) 729

Physics

Condensed Matter

Materials Science

Scientific paper

10.1080/09500830500041377

The Peierls stress of the a/2<110> screw dislocation belonging to the shuffle set is calculated for silicon using density functional theory. We have checked the effect of boundary conditions by using two models, the supercell method where one considers a periodic array of dislocations, and the cluster method where a single dislocation is embedded in a small cluster. The Peierls stress is underestimated with the supercell and overestimated with the cluster. These contributions have been calculated and the Peierls stress is determined in the range between 2.4 x 10-2 and 2.8 x 10-2 eV {\AA}-3. When moving, the dislocation follows the {111} plane going through a low energy metastable configuration and never follows the 100 plane, which includes a higher energy metastable core configuration.

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