Sphere and distance models for binary disordered systems

Abstract

First-neighbour geometrical models are presented and shown to provide a good approximation for the structural description of binary disordered systems with metallic, covalent or ionic bonding.

Sphere mixture models taking into account atomic size and chemical order effects are first studied and analytical expressions for the partial coordination numbers are derived which only involve packing fraction, diameter ratio, concentration and chemical order parameter. Relations between the concentration thresholds separating different chemical order regimes and site percolation theory are established. Close-packed sphere mixtures are finally shown to be a good representation of liquid or glassy alloys.

Hole sphere models are then introduced and shown to provide a satisfactory approximation to the structure of loose-packed covalent glasses of silicon and germanium.

Finally, first-neighbour distance models are presented and the variations of their partial structure factors with non-additivity parameter are studied. These models provide a satisfactory approximation to the structure of ionic molten salts.