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The dynamics of stress-accelerated dislocations in copper is investigated using molecular dynamics simulations. The structure and motion of dissociated edge dislocations are analyzed using the common neighborhood parameter and local stresses. Dislocations are accelerated by high shear stresses and reach stable velocities in the two transonic regimes. Supersonic dislocations are generated but are transient, as they require high stresses, which trigger nucleation of multiple dislocation dipoles. A velocity plateau in the first transonic regime indicates a radiation-free state in agreement with theoretical predictions.

Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge-charge, charge-dipole and dipole-dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.

The structural properties of twin-plane superlattices in InP nanowires are systematically analyzed. First, we employ molecular dynamics simulations to determine the strain fields in nanowires grown in the [111] direction. These fields are produced by the formation of twin-planes and by surface effects. By using the stress tensor obtained from molecular dynamics simulations, we are able to describe changes on the electronic structure of these nanowires. On the basis of the resulting electronic structure, we confirm that a one-dimensional superlattice is indeed formed. Furthermore, we describe the transport properties of both electrons and holes in the twin-plane superlattices. In contrast to the predicted transparency of Γ-electrons in heterolayered III-V semiconductor superlattices, we verify that surface effects in 1D systems open up possibilities of electronic structure engineering and the modulation of their transport and optical responses.