Computer aided design of nano-structured materials with tailored ionic conductivities.

We show, using simulation techniques, that the high ionic conductivity in BaF2/CaF2 heterolayers is because the interfaces reduce the activation energy barriers to mobility and increase the number of charge carriers.

Synthesis, structure and ionic conductivity in nanopolycrystalline BaF2/CaF2 heterolayers.

Atomistic simulations have shown that the calculated conductivity of nano-polycrystalline BaF2/CaF2 heterolayers is considerably higher than the component bulk materials and we predict that grain-boundary diffusion is the key to fast ionic conductivity in these systems.