A molecular dynamics study of ionic transport in α-AgI-based solid solutions

The transport characteristics of α-Ag1−xCuxI and α-AgI1−xClx solid solutions have been studied using molecular dynamics (MD) simulations. The cation diffusion coefficient decreases with increasing dopant (copper or chlorine) concentration. The results are in good agreement with the electric conductivity experimental data. The Cu composition dependence of the diffusion activation energy shows a maximum at the Cu content of x≈0.15 for non-stoichiometric phases of α-Ag1−xCuxI. The calculated values of the cation transport numbers are in a good agreement with the experimental data.