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Molecular dynamics investigation of oxide ion transport in Sr-doped LaMnO3
- Tripathy, Omkar, Kumar, P. Padma
- Journal of materials science 2017 v.52 no.11 pp. 6542-6553
- diffusivity, molecular dynamics, strontium, temperature
- 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.