Phys. Rev. B 79, 172102 (2009) [4 pages]Oxygen diffusion in Sr0.75Y0.25CoO2.625: A molecular dynamics studyReceived 25 March 2009; published 12 May 2009 Oxygen diffusion in Sr0.75Y0.25CoO2.625 is 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 1000–1400 K. We observe extensive disordering of the oxygen ions over a subset of lattice sites. Furthermore, oxygen ion diffusion both in the a-b plane and along the c axis requires the same set of rate-limiting ion hops. It is predicted that oxygen transport in Sr0.75Y0.25CoO2.625 is therefore isotropic. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.79.172102
DOI:
10.1103/PhysRevB.79.172102
PACS:
66.30.Lw, 82.47.Ed, 61.43.Bn
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.