Oxide ion diffusion in Ba-doped LaInO3 perovskite: A molecular dynamics study

A computational study employing classical molecular dynamics techniques was employed to explore the diffusion of oxide ions in Ba-doped LaInO3, a cubic perovskite oxide. The Ba dopant in the LaInO3 forms oxygen vacancies that function as charge carriers via an oxygen diffusion mechanism. Previous experimental studies reported that the ionic conductivity of Ba-doped LaInO3 decreases with increasing numbers of oxygen vacancies, which was not fully understood through experimental approaches. Hence, this study explored the diffusion pathway for individual oxygen vacancies through molecular dynamics simulation. Based on the findings of this study, the Ba dopant appears to form narrow bottlenecks that function as a barrier to the movement of oxide ions. We concluded that the oxide ion conductivity of Ba-doped LaInO3 is affected by the local ionic distribution of the Ba dopant. (C) 2012 Elsevier B.V. All rights reserved.