| Citation |
Rupasov, D, Chroneos, A, Parfitt, D, Kilner, J.A, Grimes, R.W, Istomin, S.Ya. and Antipov, E.V. Oxygen diffusion in Sr0.75Y0.25CoO2.625: A molecular dynamics study. 2009. https://doi.org/10.1103/PhysRevB.79.172102. Cite this using DataCite |
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| Author(s) |
Rupasov, D, Chroneos, A, Parfitt, D, Kilner, J.A, Grimes, R.W, Istomin, S.Ya. and Antipov, E.V. |
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| Opus Title |
Physical Review B |
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| Pages |
- |
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| Volume |
79 |
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| DOI |
https://doi.org/10.1103/PhysRevB.79.172102 |
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| Abstract |
Oxygen diffusion inSr0.75Y0.25CoO2.625is investigated using molecular dynamics simulations in conjunction with an established set of Born model potentials. We predict an activation energy of diffusion for 1.56 eV in the temperature range of 10001400 K. We observe extensive disordering of the oxygen ions over a subset of lattice sites. Furthermore, oxygen ion diffusion both in theabplane and along thecaxis requires the same set of rate-limiting ion hops. It is predicted that oxygen transport inSr0.75Y0.25CoO2.625is therefore isotropic. |
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