Abstract:Molecular dynamics and genetic algorithm simulations are used to identify the mechanisms by which oxygen is transported through the Sr 1−3x/2 La x TiO 3 family of perovskites as a function of x. Across this compositional range the relative stability of ordered structures and random arrangements of A cation sublattice ions and vacancies is established. O and Ti Frenkel pair formation is then predicted. This shows that Ti defects are more favourable for all La-containing compositions, but have a larger defect vo… Show more
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