Atom transport in random two sublattice structures: analogue of the random alloy sum rule

Abstract

A simple and often used model of atom transport by the vacancy mechanism on two physically distinct interpenetrating sublattices assumes that each atom–vacancy exchange frequency depends only on the species of the atom and the sublattice from which it jumps. In the kinetic theory of this model, the phenomenological coefficients can be expressed as sums of partial correlation functions, each labelled by the sublattices associated with the atoms making the first and last jumps in the sequence of correlated jumps which it represents. A sum rule, a set of exact relations among these partial correlation functions, is derived for the model, assuming arbitrary vacancy content and any number of chemical species. It reduces to a widely used sum rule for the random lattice gas [L.K. Moleko and A.R. Allnatt, Phil. Mag. A 58 677 (1988)] in the limit that atom jump frequencies are made independent of sublattice. For the two sublattice model at very low vacancy contents, a more powerful sum rule is also derived; it is essentially the same as that of Belova and Murch [Defect Diffus. Forum 194/199 547 (2001)]. The efficiencies of the three sum rules are briefly compared. The low vacancy concentration sum rule is illustrated by numerical simulations for a binary two sublattice system.