Abstract
A computer simulation by a molecular dynamics method at constant volume has been performed on a model material that is composed of accumulating two different fluoride conductors: ⋯BaF2–CaF2–BaF2–CaF2⋯. The average value of CaF2 and BaF2 for the lattice constant of the new layered material is prepared to hold its mechanical strength. The CaF2 region is compressed and the BaF2 region is stretched along the c axis (z axis) in the thermal equilibrium state. It is obtained that the diffusion coefficient and ionic conductivity of F − ions in the layered fluoride conductors increases with decreasing periods, more specifically with the number of interfaces. The layer depth dependence on transport coefficients approximately coincides with the experiment.
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