Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …

We develop an empirical potential for silicon which represents a considerable improvement
over existing models in describing local bonding for bulk defects and disordered phases …

This paper reviews selected recent research on the atomistic simulation of dislocation and
defect properties of materials relevant to the multiscale modeling of plasticity and strength …

Using generalized stacking-fault (gsf) energies obtained from first-principles density-
functional calculations, a zero-temperature model for dislocations in silicon is constructed …

The purpose of this chapter is to discuss the atomic structure and interactions in the
dislocation core and their effects on dislocation mobility from the standpoint of theoretical …

Two reconstructions of the 90 partial dislocation core in silicon have been investigated using
ab initio total-energy pseudopotential calculations. The asymmetric fourfold-coordinated …

Mechanisms of partial dislocation mobility in the {111} glide system of silicon have been
studied in full atomistic detail by applying novel effective relaxation and sampling algorithms …

The macroscopic fracture response of real materials originates from the competition and
interplay of several atomic‐scale mechanisms of decohesion and shear, such as inter …

In silicon and other materials with a high Peierls potential. dislocation motion takes place by
nucleation and propagation of kink pairs. The rates of these unit processes are complex …

We use first-principles energy density method (EDM) to calculate atomic energies for
isolated〈 a〉-type basal and prism screw dislocation cores in Mg and compute line energies …