A computational study was used to explore the diffusion of oxide ions in Ba-doped LaInO3, a cubic perovskite oxide. The Ba dopant in the LaInO3 formed oxygen vacancies that functioned as charge carriers in an oxygen diffusion mechanism. Previous experimental studies had reported that the ionic conductivity of Ba-doped LaInO3 decreased with increasing numbers of oxygen vacancies; which was not fully understood using experimental approaches. This study explored the diffusion pathway for individual oxygen vacancies using molecular dynamics simulation. Based upon the findings, the Ba dopant appeared to form narrow bottlenecks that functioned as a barrier to the movement of oxide ions. It was concluded that the oxide ion conductivity of Ba-doped LaInO3 was affected by the local ionic distribution of the Ba dopant.

Oxide Ion Diffusion in Ba-Doped LaInO3 Perovskite: a Molecular Dynamics Study. Byeon, D.S., Jeong, S.M., Hwang, K.J., Yoon, M.Y., Hwang, H.J., Kim, S., Lee, H.L.: Journal of Power Sources, 2013, 222, 282-7