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

doi:10.1016/S0169-4332(98)00112-3

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

Tohoku University

Research output: Contribution to journal › Conference article › peer-review

11 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	545-548
Number of pages	4
Journal	Applied Surface Science
Volume	130-132
DOIs	https://doi.org/10.1016/S0169-4332(98)00112-3
Publication status	Published - 1998
Event	Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn Duration: 1997 Oct 27 → 1997 Oct 30

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10.1016/S0169-4332(98)00112-3

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title = "Molecular dynamics simulations on oxygen ion diffusion in strained YSZ/CeO2 superlattice",

abstract = "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).",

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

year = "1998",

doi = "10.1016/S0169-4332(98)00112-3",

language = "English",

volume = "130-132",

pages = "545--548",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

note = "Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 ; Conference date: 27-10-1997 Through 30-10-1997",

}

TY - JOUR

T1 - Molecular dynamics simulations on oxygen ion diffusion in strained YSZ/CeO2 superlattice

AU - Suzuki, Ken

AU - Endou, Akira

AU - Miura, Ryuji

AU - Oumi, Yasunori

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Schatterjee, Abhijit

AU - Fahmi, Adil

AU - Miyamoto, Akira

PY - 1998

Y1 - 1998

N2 - 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).

AB - 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).

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U2 - 10.1016/S0169-4332(98)00112-3

DO - 10.1016/S0169-4332(98)00112-3

M3 - Conference article

AN - SCOPUS:0032099233

SN - 0169-4332

VL - 130-132

SP - 545

EP - 548

JO - Applied Surface Science

JF - Applied Surface Science

T2 - Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4

Y2 - 27 October 1997 through 30 October 1997

ER -

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

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