A Theoretical Study of Dislocation Formation at Surfaces in Covalent Materials: Effect of Step Geometry and Reactivity

Abstract:

Atomistic simulations using both semi-empirical potential and first principles calculation have been performed to study the initiation of plasticity near surface steps in silicon. A comparison of both techniques on a prototypic case shows qualitative and quantitative agreement. Then each method has been used to analyze in detail some characteristics of the surface step: the step geometry thanks to semi-empirical potential calculations, and the step reactivity with ab initio techniques.

• Periodical: Solid State Phenomena (Volumes 108-109)
• Pages: 193-198
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.108-109.193
• Online since: December 2005
• Authors: Sandrine Brochard, Julien Godet, Laurent Pizzagalli, Pierre Beauchamp, José Soler
• Keywords: DFT-LDA, Dislocation Formation, Silicon

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