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

D. Rupasov; A. Chroneos; D. Parfitt; J. A. Kilner; R. W. Grimes; S. Ya Istomin; E. V. Antipov

doi:10.1103/PhysRevB.79.172102

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

D. Rupasov, A. Chroneos, D. Parfitt, J. A. Kilner, R. W. Grimes, S. Ya Istomin, E. V. Antipov

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Abstract

Oxygen diffusion in Sr0.75 Y0.25 CoO2.625 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 Sr0.75 Y0.25 CoO2.625 is therefore isotropic.

Original language	English
Article number	172102
Pages (from-to)	1-4
Number of pages	5
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	79
Issue number	17
DOIs	https://doi.org/10.1103/PhysRevB.79.172102
Publication status	Published - 12 May 2009
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.79.172102

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abstract = "Oxygen diffusion in Sr0.75 Y0.25 CoO2.625 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 Sr0.75 Y0.25 CoO2.625 is therefore isotropic.",

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AU - Rupasov, D.

AU - Chroneos, A.

AU - Parfitt, D.

AU - Kilner, J. A.

AU - Grimes, R. W.

AU - Istomin, S. Ya

AU - Antipov, E. V.

PY - 2009/5/12

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AB - Oxygen diffusion in Sr0.75 Y0.25 CoO2.625 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 Sr0.75 Y0.25 CoO2.625 is therefore isotropic.

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ER -

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

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