Molecular dynamics simulation of the effect of dopant distribution homogeneity on the oxide ion conductivity of Ba-doped LaInO3

Abstract Molecular dynamics simulations are conducted to study oxide ion conduction in Ba-doped LaInO 3 , a type of cubic perovskite oxide. In a previous study, we reported that the Ba dopant forms oxygen vacancies and narrow bottlenecks that function as a barrier to the movement of oxide ions. In this further study, we analyze the effects of dopant distribution on the oxide ion conductivity in Ba-doped LaInO 3 . The results show that the ionic conductivity of Ba-doped LaInO 3 is strongly dependent on the dopant distribution. The Ba-rich region plays a crucial role in decreasing the ionic conductivity. Consequently, a homogeneous dopant distribution without a Ba-rich region is estimated to improve the ionic conductivity of Ba-doped LaInO 3 .