Molecular dynamics simulation of the transport characteristics of alpha-Ag1-xCuxI (0 < x < 0.25)

The transport characteristics of the alpha Ag1-xCuxI solid solutions have b een calculated by the molecular dynamics technique. It was established that the diffusion constant of cations decreases with an increase of the copper concentration, which is consistent with the experimentally observed decrea se in conductivity. The concentration curves of the activation energy of di ffusion show the maximum at x approximate to 0.15. The cation-transport num bers obtained in this study are in good agreement with the known experiment al data. (C) 2001 MAIK "Nauka/Interperiodica".