Peierls-Nabarro model of dislocations in silicon with generalized stacking-fault restoring forces.

Abstract

Using generalized stacking-fault (gsf) energies obtained from first-principles density-functional calculations, a zero-temperature model for dislocations in silicon is constructed within the framework of a Peierls-Nabarro (PN) model. Core widths, core energies, PN pinning energies, and stresses are calculated for various possible perfect and imperfect dislocations. Both shuffle and glide sets are considered. 90\ifmmode^\circ\else\textdegree\fi{} partials are shown to have a lower Peierls stress than the 30\ifmmode^\circ\else\textdegree\fi{} partials in accord with experiment.