Electronic states near dislocations in transition metals: An application of quantum chemistry in technology

AbstractThis paper outlines a model for calculating the localized states of a 〈 100 〈 edge dislocation in α‐Fe. The model used for the calculations is based on the multiple‐scattering model (SCF‐X α‐SW). The purpose of this research is twofold: (1) To determine changes in electronic structure of the lattice near the core region of defects in α‐Fe. (2) The variations of hydrostatic pressure about an edge dislocation produce a rearrangement of the conduction electrons. The question is what electrical interaction might be expected between a dislocation and a charged solute atom. The calculations show that the electrons tend to flow away from the compression side toward the dilated regions. The electrical contribution to the binding energy of a solute atom and a dislocation in α‐Fe is of the order of 0.01 Ry/electronic unit charge of the atom.