R Choudhury et al 2010 J. Phys.: Condens. Matter 22 074210 doi:10.1088/0953-8984/22/7/074210
R Choudhury1, C Gattinoni1, G Makov1,2 and A De Vita1
Show affiliationsCharacterizing the motion of dislocations through covalent, high Peierls barrier materials is a key problem in materials science, while despite the progress in experimental studies the actual observation of the atomistic behaviour involved in core migration remains limited. We have applied a hybrid embedding scheme to investigate the dissociated screw dislocation in silicon, consisting of two 30° partials separated by a stacking fault ribbon, under the influence of a constant external strain. Our 'learn on the fly' hybrid technique allows us to calculate the forces on atoms in the vicinity of the core region using the tight binding Kwon potential, whilst the remainder of the bulk matrix is treated within a classical approximation. Applying a 5% strain to the dissociated screw dislocation, for a simulation time of 100 ps at a temperature of 600 K, we observe movement of the partials through two different mechanisms: double kink formation and square ring diffusion at the core. Our results suggest that in these conditions, the role of solitons or anti-phase defects in seeding kink formation and subsequent migration is an important one, which should be taken into account in future studies.
62.20.F- Deformation and plasticity
81.40.Lm Deformation, plasticity, and creep
61.72.Bb Theories and models of crystal defects
61.72.Nn Stacking faults and other planar or extended defects
Issue 7 (24 February 2010)
Received 24 September 2009, in final form 17 November 2009
Published 3 February 2010
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