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

Research output: Contribution to journalArticle

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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 languageEnglish
Article number172102
Pages (from-to)1-4
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number17
DOIs
Publication statusPublished - 12 May 2009
Externally publishedYes

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Molecular dynamics
Oxygen
molecular dynamics
oxygen ions
oxygen
Ions
set theory
activation energy
Activation energy
Computer simulation
ions
simulation
temperature
Temperature

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Oxygen diffusion in Sr0.75 Y0.25 CoO2.625 : A molecular dynamics study. / Rupasov, D.; Chroneos, A.; Parfitt, D.; Kilner, J. A.; Grimes, R. W.; Istomin, S. Ya; Antipov, E. V.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 79, No. 17, 172102, 12.05.2009, p. 1-4.

Research output: Contribution to journalArticle

Rupasov, D. ; Chroneos, A. ; Parfitt, D. ; Kilner, J. A. ; Grimes, R. W. ; Istomin, S. Ya ; Antipov, E. V. / Oxygen diffusion in Sr0.75 Y0.25 CoO2.625 : A molecular dynamics study. In: Physical Review B - Condensed Matter and Materials Physics. 2009 ; Vol. 79, No. 17. pp. 1-4.
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