A molecular dynamics method was used to study the dynamic correlation between the diffusing cations and tetrahedra of the anion body-centered cubic sub-lattice in the superionic α-phase. Quantities such as the volume and area of a tetrahedron were calculated as a function of the distance between a mobile Ag ion and a tetrahedron. When a Ag ion approached the boundary surface of an empty tetrahedron, in which a Ag ion was not included, the area of a boundary plane of the tetrahedron became larger in order that the Ag ion might easily enter the tetrahedron. Tetrahedra comprising four I ions repeatedly contracted and expanded in correlation with the motion of the mobile Ag ions.

Nano-Scaled Dynamics of Iodine-Tetrahedron in α-Age. Y.Yokoyama, M.Kobayashi: Solid State Ionics, 2003, 159[1-2], 79-87