PLENARY SESSION.Computer Modelling of Ionic Crystals

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Abstract
In this paper we summarize the present status of atomistic simulation of defects in ionic crystals. The basic methodology of the calculations is described. Particular attention is given to the factors which determine the reliability of the calculations ; in this context, we present a short review of the interatomic potentials presently employed in atomistic calculations. The different types of simulation, and the available computer codes are briefly reviewed. We then illustrate the application of the methods, with examples taken from the fields of non-stoichiometry, radiation damage and superionic conduction

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