Simulations were made of superionic ternary compounds with the composition, AgxCu1-xI for x = 0.0, 0.25, 0.5, 0.75 or 1.0, using pair interatomic potentials of the form proposed by Vashishta and Rahman (1978) for metal iodides, and isothermal-isobaric ensembles. The diffusion coefficients of the cations were deduced from the mean square displacement versus time relationship. The activation energies were also estimated.

Cation Diffusion Coefficients in CuAgI via Molecular Dynamics Simulations. Bośko, J., Rybicki, J.: Solid State Ionics, 2003, 157[1-4], 227-32