Computer Modeling in Inorganic Crystallography

C.R.A. Catlow0-12-164135-X, 9780121641351

Computer modelling techniques are now having a major impact on several key areas of contemporary science. Moreover, the range and scope of the techniques are constantly expanding due to development in methodologies and algorithms and to the continuing and dramatic expansion in the capabilities of the hardware. In atomistic modelling, one of the most basic and enduring class of applications concerns the modelling (and increasingly the prediction) of structures. Such methods may be used as an aid to analysis of experimental data, and more ambitiously as design tools in the development of new materials. The present book focuses on applications to inorganic materials. Its theme is the use of modelling methods as tools in the development of atomistic structuralmodels for the bulk, defect and surface structures of crystalline inorganic solids, although discussion of molecular and amorphous materials is included. The aim is to show the applicability of these techniques to real, complex problems of importance in current experimental studies of inorganic materials.