Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study

C. A.J. Fisher; H. Matsubara

doi:10.1016/s0167-2738(98)00380-4

Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study

C. A.J. Fisher, H. Matsubara

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

49 Citations (Scopus)

Abstract

Molecular Dynamics (MD) has been used to model oxide ion diffusion along Σ5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8 mol% yttria stabilized zirconia (YSZ) over a temperature range of 1273 to 2673 K revealed that while the open grain boundary structure enables oxygen transport to occur, the rate of diffusion is not as rapid as that in the bulk region of YSZ crystals.

Original language	English
Pages (from-to)	311-318
Number of pages	8
Journal	Solid State Ionics
Volume	113-115
DOIs	https://doi.org/10.1016/s0167-2738(98)00380-4
Publication status	Published - 1998 Dec 1
Externally published	Yes

Keywords

Grain boundary
Molecular dynamics
Oxide ion conductivity
YSZ
Zirconia

ASJC Scopus subject areas

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

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10.1016/s0167-2738(98)00380-4

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title = "Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study",

abstract = "Molecular Dynamics (MD) has been used to model oxide ion diffusion along Σ5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8 mol% yttria stabilized zirconia (YSZ) over a temperature range of 1273 to 2673 K revealed that while the open grain boundary structure enables oxygen transport to occur, the rate of diffusion is not as rapid as that in the bulk region of YSZ crystals.",

keywords = "Grain boundary, Molecular dynamics, Oxide ion conductivity, YSZ, Zirconia",

author = "Fisher, {C. A.J.} and H. Matsubara",

note = "Funding Information: This research has been sponsored by NEDO, under the Synergy Ceramics Project of the ISTF program promoted by AIST, MITI, Japan. ",

year = "1998",

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doi = "10.1016/s0167-2738(98)00380-4",

language = "English",

volume = "113-115",

pages = "311--318",

journal = "Solid State Ionics",

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TY - JOUR

T1 - Oxide ion diffusion along grain boundaries in zirconia

T2 - A molecular dynamics study

AU - Fisher, C. A.J.

AU - Matsubara, H.

N1 - Funding Information: This research has been sponsored by NEDO, under the Synergy Ceramics Project of the ISTF program promoted by AIST, MITI, Japan.

PY - 1998/12/1

Y1 - 1998/12/1

N2 - Molecular Dynamics (MD) has been used to model oxide ion diffusion along Σ5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8 mol% yttria stabilized zirconia (YSZ) over a temperature range of 1273 to 2673 K revealed that while the open grain boundary structure enables oxygen transport to occur, the rate of diffusion is not as rapid as that in the bulk region of YSZ crystals.

AB - Molecular Dynamics (MD) has been used to model oxide ion diffusion along Σ5 (310)/[001] grain boundaries in cubic zirconia. Simulations of both pure zirconia and 8 mol% yttria stabilized zirconia (YSZ) over a temperature range of 1273 to 2673 K revealed that while the open grain boundary structure enables oxygen transport to occur, the rate of diffusion is not as rapid as that in the bulk region of YSZ crystals.

KW - Grain boundary

KW - Molecular dynamics

KW - Oxide ion conductivity

KW - YSZ

KW - Zirconia

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DO - 10.1016/s0167-2738(98)00380-4

M3 - Article

AN - SCOPUS:0032320646

SN - 0167-2738

VL - 113-115

SP - 311

EP - 318

JO - Solid State Ionics

JF - Solid State Ionics

ER -

Oxide ion diffusion along grain boundaries in zirconia: A molecular dynamics study

Abstract

Keywords

ASJC Scopus subject areas

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