Using the Monte Carlo simulation technique, the correlated diffusion through tetrahedrally coordinated 12(d) sites in the bcc lattice was studied in the framework of the lattice gas model, where the particles interact with the nearest-neighbor repulsion and diffuse via particle-vacancy exchange. The tracer correlation factor, the charge correlation factor, and the Haven ratio were obtained as a function of the particle concentration and the temperature. The particle concentration dependence of the Haven ratio was qualitatively consistent with that of the experimental and molecular dynamics studies of α-AgI type superionic conductors.

Monte Carlo Study of Correlated Diffusion in Solids. S.Ihara, K.Suzuki: Journal of the Physical Society of Japan, 1986, 55[5], 1695-702