Molecular dynamics investigation of oxide ion transport in Sr-doped LaMnO3
O Tripathy and PP Kumar, JOURNAL OF MATERIALS SCIENCE, 52, 6542-6553 (2017).
A comprehensive investigation of oxide ion transport in La1-x Sr (x) MnO3-0.5x (x = 0.2 and 0.5) over the temperature range of 800-2000 K is carried out employing long molecular dynamics simulations. The macroscopic structural and transport properties are in good agreement with previous experimental studies. The role of La/Sr ordering on oxide ion diffusivity is investigated. Fresh insights on diffusion pathways, microscopic energetics and mechanism of oxide ion transport are derived.
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