Modelling of Inorganic Crystals and Glasses Using Many Body Potentials
The application of modelling methods to the study of the structures and properties of inorganic materials is a rapidly expanding field. Growth in computer power is allowing systems of increasing complexity to be studied, and refinements in interatomic potentials are leading to greater precision in the calculations. Several reviews of the techniques and achievements of this field have appeared in recent years (see e.g., Catlow, 1986; Mackrodt, 1984; Catlow and Cormack, 1987; Catlow et al., 1988). Our account will therefore be brief and will concentrate on those areas where the use of many body terms has had a significant impact. These concern principally the study of crystalline and glassy silicates, the modelling of complex oxides including the recently discovered high Tc materials, and the development of potentials for the silver halides. Discussion of these systems will follow our general account of potential models for inorganic materials and their use in simulation studies.
KeywordsPotential Model Interatomic Potential Silver Halide Phonon Dispersion Curve Vitreous Silica
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