High oxygen-vacancy diffusivity predicted for perovskite oxide Ca0.5Sr0.5Co0.8Fe0.2O2.5

Abstract

The perovskite-type oxide Ba_0.5Sr_0.5Co_0.8Fe_0.2O_3−δ is a superlative mixed ionic–electronic conductor but has low chemical stability that severely limits its use. Using molecular dynamics simulations, we predict that substituting Ba with Ca yields a material, Ca_0.5Sr_0.5Co_0.8Fe_0.2O_3−δ, that in its cubic form exhibits similarly high oxygen-vacancy diffusivity.