Molecular dynamics studies of layered fluorite superionic conductors

A computer simulation by a molecular dynamics method at constant volume has been performed to a model material which is composed of accumulating two different fluorite conductors: ···BaF2-CaF2-BaF2-CaF2···. CaF2 region is compressed and BaF2 region is stretched along the c-axis (z-axis). It is obtained that the diffusion coefficient and ionic conductivity of F ions in the layered fluorite conductors increases with decreasing periods, namely with the number of interfaces.