Undissociated screw dislocations in silicon: calculations of core structure and energyReport as inadecuate




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1 LMP - Laboratoire de métallurgie physique

Abstract : The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was located in both the -shuffle- and the -glide- sets of {111} planes, it is shown that this result depends on the classical potential used, and that the most stable configuration belongs to the -shuffle- set only, in the centre of one hexagon. We also investigated the stability of an sp 2 hybridization in the core of the dislocation, obtained for one metastable configuration in the -glide- set. The core structures are characterized in several ways, with a description of the three-dimensional structure, differential displacement maps and derivatives of the disregistry.





Author: Laurent Pizzagalli - Pierre Beauchamp - Jacques Rabier -

Source: https://hal.archives-ouvertes.fr/



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