Molecular dynamics simulation of gadolinia-doped ceria

Hideaki Inaba, Rie Sagawa, Hideko Hayashi, Katsuyuki Kawamura

Research output: Contribution to journalArticle

122 Citations (Scopus)

Abstract

Oxygen diffusion in the oxygen ion conductor of gadolinia-doped ceria (CeO2)1-x(Gd2O3)x/2 was investigated by means of the molecular dynamics simulation. The atomic arrangement with Gd-Gd pairs in gadolinia-doped ceria was found to be energetically more stable and more realistic than that with isolated Gd atoms from the calculation of the enthalpy of formation and the lattice parameter. The compositional dependence of the diffusion constant was in good agreement with the experimental one obtained from the data of electrical conductivity. The Gd-O nearest neighbor distance was longer than that of Ce-O and they were decreased with the increase of the gadolinia content in an excellent agreement with an EXAFS study. The oxygen coordination number of Gd was about seven except for a very small gadolinia content, suggesting that Gd ions are apt to form a Gd3+-vacancy-Gd3+ cluster. The reason why the diffusion constant at high gadolinia contents decreases was discussed in terms of short range and long range interactions. Comparison of diffusion behavior with yttria stabilized zirconia was also discussed.

Original languageEnglish
Pages (from-to)95-103
Number of pages9
JournalSolid State Ionics
Volume122
Issue number1-4
DOIs
Publication statusPublished - Jul 1 1999
Externally publishedYes

Fingerprint

Gadolinium
Cerium compounds
gadolinium
Molecular dynamics
molecular dynamics
Computer simulation
Oxygen
simulation
Ions
Yttria stabilized zirconia
oxygen
oxygen ions
yttria-stabilized zirconia
coordination number
Lattice constants
Vacancies
Enthalpy
lattice parameters
conductors
enthalpy

ASJC Scopus subject areas

  • Electrochemistry
  • Physical and Theoretical Chemistry
  • Energy Engineering and Power Technology
  • Materials Chemistry
  • Condensed Matter Physics

Cite this

Inaba, H., Sagawa, R., Hayashi, H., & Kawamura, K. (1999). Molecular dynamics simulation of gadolinia-doped ceria. Solid State Ionics, 122(1-4), 95-103. https://doi.org/10.1016/S0167-2738(99)00036-3

Molecular dynamics simulation of gadolinia-doped ceria. / Inaba, Hideaki; Sagawa, Rie; Hayashi, Hideko; Kawamura, Katsuyuki.

In: Solid State Ionics, Vol. 122, No. 1-4, 01.07.1999, p. 95-103.

Research output: Contribution to journalArticle

Inaba, H, Sagawa, R, Hayashi, H & Kawamura, K 1999, 'Molecular dynamics simulation of gadolinia-doped ceria', Solid State Ionics, vol. 122, no. 1-4, pp. 95-103. https://doi.org/10.1016/S0167-2738(99)00036-3
Inaba, Hideaki ; Sagawa, Rie ; Hayashi, Hideko ; Kawamura, Katsuyuki. / Molecular dynamics simulation of gadolinia-doped ceria. In: Solid State Ionics. 1999 ; Vol. 122, No. 1-4. pp. 95-103.
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