Molecular dynamics simulations on oxygen ion diffusion in strained YSZ/CeO2 superlattice

Ken Suzuki, Akira Endou, Ryuji Miura, Yasunori Oumi, Hiromitsu Takaba, Momoji Kubo, Abhijit Schatterjee, Adil Fahmi, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

11 Citations (Scopus)


Our earlier molecular dynamics results show that the construction of a strained yttria-stabilized zirconia (YSZ)/CeO2 superlattice considerably enhances oxygen ion diffusion. In the present study, effect of several parameters (e.g., Y2O3 concentrations, stacking periodicity, and temperature) on oxygen ion diffusion in strained YSZ/CeO2 superlattice were optimized to rationalize the understanding of the process mechanism. We found that self-diffusion coefficient of O ions reaches a maximum at around 9.1 mol% Y2O3 concentration, and the increment of CeO2YSZ ratio enhances oxygen ion diffusion. Moreover, activation energy for oxygen ion diffusion in the YSZ/CeO2 superlattice (9 kcal/mol) was found to be lower than that observed in the bulk YSZ (15 kcal/mol).

Original languageEnglish
Pages (from-to)545-548
Number of pages4
JournalApplied Surface Science
Publication statusPublished - 1998
EventProceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn
Duration: 1997 Oct 271997 Oct 30

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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