ATOMISTIC CALCULATIONS OF POINT-DEFECT INTERACTIONS WITH AN EDGE DISLOCATION IN NIO

The dislocation core structure of an (α/2) [110](1·0) edge dislocation has been computed in NiO using an atomistic description of the lattice. A shell model potential was used to describe the ionic interactions. The binding energies of the dislocation with vacancies of different charge states as well as with electronic holes have been calculated using the PDINT code. This code is based on a generalized Mott-Littleton procedure. It is found that doubly charged nickel vacancies have a lower binding energy with an edge dislocation than singly charged vacancies. These results are analysed in relation to possible differences between the stoichiometry of the dislocation core and the bulk crystal. Preliminary results on migration energies of vacancies within the dislocation core are also given. © 1990 Taylor & Francis Group, LLC.