The transport characteristics of α-Ag1−xCuxI and α-AgI1−xClx solid solutions were studied by using molecular dynamics simulations. The cation diffusion coefficient decreased with increasing dopant (Cu or Cl) concentration. The results were in good agreement with experimental conductivity data. The compositional dependence of the diffusion activation energy exhibited a maximum at x ≈ 0.15 for non-stoichiometric phases of α-Ag1−xCuxI. The calculated values of the cation transport numbers were in a good agreement with experimental data.

A Molecular Dynamics Study of Ionic Transport in α-AgI-Based Solid Solutions. A.K.Ivanov-Schitz, B.J.Mazniker, E.S.Povolotskaya: Solid State Ionics, 2003, 159[1-2], 63-9