An historical account of the advance of computer modelling was first presented. Since defects in crystalline materials controlled most of their properties but their atomic-level structures and properties could not be treated analytically, they provided an impetus for the advances in computer modelling. Attention was concentrated here on dislocations since it had been established via modelling that it was the non-planarity of the cores of screw dislocations in body-centered cubic metals which controlled their plastic properties. This understanding then led to the recognition that non-planarity of dislocation cores was common in many materials and frequently determined their properties. This atomic-level aspect of dislocations was considered in more detail; not only for body-centered cubic, and its relationship to macroscopic plastic behaviour was considered. As computer modelling played an important role in studies of other defects, such as interfaces, surfaces, irradiation-induced defects etc., as well as in glasses and liquids, the final part of the paper was devoted to possible future developments from the point-of-view of the available descriptions of atomic interactions that were the precursors of atomistic modelling.

Atomic Level Computer Modelling of Crystal Defects with Emphasis on Dislocations: Past, Present and Future. V.Vitek: Progress in Materials Science, 2011, 56[6], 577-85