Molecular dynamics simulations were made of superionic ternary compounds of the form, AgxCu1−xI (x = 0.0, 0.25, 0.5, 0.75 or 1.0). Using pair interatomic potentials of the form proposed by Vashishta and Rahman for metal iodides, a series of isothermal–isobaric simulations was performed. The diffusion coefficients of the cations were calculated from the mean square displacement versus time relationship.

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