A Theoretical Study of Dislocation Formation at Surfaces in Covalent Materials: Effect of Step Geometry and Reactivity
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.
B. Pichaud, A. Claverie, D. Alquier, H. Richter and M. Kittler
S. Brochard et al., "A Theoretical Study of Dislocation Formation at Surfaces in Covalent Materials: Effect of Step Geometry and Reactivity", Solid State Phenomena, Vols. 108-109, pp. 193-198, 2005