Anisotropic oxygen diffusion in PrBaCo 2O 5.5 double perovskites

I. D. Seymour; A. Tarancón; A. Chroneos; D. Parfitt; J. A. Kilner; R. W. Grimes

doi:10.1016/j.ssi.2011.09.002

Anisotropic oxygen diffusion in PrBaCo ₂O _5.5 double perovskites

I. D. Seymour, A. Tarancón, A. Chroneos, D. Parfitt, J. A. Kilner, R. W. Grimes

Research output: Contribution to journal › Article › peer-review

93 Citations (Scopus)

Abstract

Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo ₂O _5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E _a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo ₂O _{5 + δ} family.

Original language	English
Pages (from-to)	41-43
Number of pages	3
Journal	Solid State Ionics
Volume	216
DOIs	https://doi.org/10.1016/j.ssi.2011.09.002
Publication status	Published - 28 May 2012
Externally published	Yes

Keywords

Cathode
Layered perovskite
Molecular dynamics
PBCO
SOFC

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

Access to Document

10.1016/j.ssi.2011.09.002

Cite this

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title = "Anisotropic oxygen diffusion in PrBaCo 2O 5.5 double perovskites",

abstract = "Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo 2O 5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo 2O 5 + δ family.",

keywords = "Cathode, Layered perovskite, Molecular dynamics, PBCO, SOFC",

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T1 - Anisotropic oxygen diffusion in PrBaCo 2O 5.5 double perovskites

AU - Seymour, I. D.

AU - Tarancón, A.

AU - Chroneos, A.

AU - Parfitt, D.

AU - Kilner, J. A.

AU - Grimes, R. W.

PY - 2012/5/28

Y1 - 2012/5/28

N2 - Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo 2O 5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo 2O 5 + δ family.

AB - Using classical molecular dynamics in conjunction with an established set of Born model potentials the oxygen ion diffusion mechanism and energetics in the double perovskite PrBaCo 2O 5.5 were investigated in the temperature range from 650 °C to 1000 °C. An anisotropic oxygen diffusion mechanism with diffusion occurring predominantly in the Pr-O and Co-O layers was observed. An activation energy of E a = 0.35 eV was measured for the range of temperatures under study. The results are discussed in view of recent experimental and theoretical results of this and other compounds of the LnBaCo 2O 5 + δ family.

KW - Cathode

KW - Layered perovskite

KW - Molecular dynamics

KW - PBCO

KW - SOFC

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