Abstract
Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo2O5.5 were investigated in the temperature range from 650°C to 1000°C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of Ea=0.35eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo2O5+δ family.
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