Comparison between classical potentials and ab initio for silicon under large shear

Abstract

The homogeneous shear of the {111} planes along the <110> direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain properties of both shuffle and glide set planes. Similar calculations have been done with three empirical potentials, Stillinger-Weber, Tersoff and EDIP, in order to find the one giving the best results under large shear strains. The generalized stacking fault energies have also been calculated with these potentials to complement this study. It turns out that the Stillinger-Weber potential better reproduces the ab initio results, for the smoothness and the amplitude of the energy variation as well as the localization of shear in the shuffle set.

References in corpus (7)

• Separable Dual Space Gaussian Pseudo-potentials
• Interatomic Potential for Silicon Defects and Disordered Phases
• Environment Dependent Interatomic Potential for Bulk Silicon
• Generalized Stacking Fault Energy Surfaces and Dislocation Properties of Silicon: A First-Principles Theoretical Study
• Undissociated screw dislocations in silicon: calculations of core structure and energy
• Finite temperature molecular dynamics study of unstable stacking fault free energies in silicon
• Surface step effects on Si (100) under uniaxial tensile stress, by atomistic calculations

Cited by in corpus (6)

• A Performance and Cost Assessment of Machine Learning Interatomic Potentials
• Machine learning a general purpose interatomic potential for silicon
• Modeling the mechanics of amorphous solids at different length and time scales
• Theoretical study of dislocation nucleation from simple surface defects in semiconductors
• Dislocation formation from a surface step in semiconductors: an ab initio study
• Crystallization of amorphous silicon induced by mechanical shear deformations