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Oxygen diffusion in Sr0.75Y0.25CoO2.625: a molecular dynamics study

Rupasov, D.; Chroneos, A.; Parfitt, D.; Kilner, J. A.; Grimes, R. W.; Istomin, S. Ya. and Antipov, E. V. (2009). Oxygen diffusion in Sr0.75Y0.25CoO2.625: a molecular dynamics study. Physical Review B (Condensed Matter and Material Physics), 79(17) p. 172102.

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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.

Item Type: Journal Item
Copyright Holders: 2009 The American Physical Society
ISSN: 1550-235X
Extra Information: 4 pp.
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Engineering and Innovation
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Item ID: 35183
Depositing User: Alexander Chroneos
Date Deposited: 31 Oct 2012 16:29
Last Modified: 11 Sep 2018 15:56
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