The influence of grain boundary misorientation on ionic conductivity in YSZ

Craig A.J. Fisher; Hideaki Matsubara

doi:10.1016/s0955-2219(98)00300-8

The influence of grain boundary misorientation on ionic conductivity in YSZ

Craig A.J. Fisher, Hideaki Matsubara

ENV - Environmental Studies for Advanced Society

Synergy Ceramics Research Lab

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

52 Citations (Scopus)

Abstract

Molecular dynamics (MD) was used to investigate the structure and ion transport properties of three interfaces in 8mol% yttria-stabilized zirconia (YSZ); namely the Σ5 (310)/[001] and Σ13 (320)/[001] tilt grain boundaries and Σ5 (111) 60° twist grain boundary. Atomic interactions were described by a potential function of the Buckingham form. Diffusion rates of oxide ions in the grain boundary containing systems showed that the tilt grain boundaries reduce the overall ionic conductivity relative to a single crystal of 8mol% YSZ, while the Σ5 twist boundary is able to support rapid diffusion and increases the total conductivity. The effect of segregation of dopant ions to the boundary regions was also investigated.

Original language	English
Pages (from-to)	703-707
Number of pages	5
Journal	Journal of the European Ceramic Society
Volume	19
Issue number	6-7
DOIs	https://doi.org/10.1016/s0955-2219(98)00300-8
Publication status	Published - 1999 Jun

Keywords

Fuel cells
Grain boundaries
Ionic conductivity
Molecular dynamics.
ZrO

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10.1016/s0955-2219(98)00300-8

Cite this

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title = "The influence of grain boundary misorientation on ionic conductivity in YSZ",

abstract = "Molecular dynamics (MD) was used to investigate the structure and ion transport properties of three interfaces in 8mol% yttria-stabilized zirconia (YSZ); namely the Σ5 (310)/[001] and Σ13 (320)/[001] tilt grain boundaries and Σ5 (111) 60° twist grain boundary. Atomic interactions were described by a potential function of the Buckingham form. Diffusion rates of oxide ions in the grain boundary containing systems showed that the tilt grain boundaries reduce the overall ionic conductivity relative to a single crystal of 8mol% YSZ, while the Σ5 twist boundary is able to support rapid diffusion and increases the total conductivity. The effect of segregation of dopant ions to the boundary regions was also investigated.",

keywords = "Fuel cells, Grain boundaries, Ionic conductivity, Molecular dynamics., ZrO",

author = "Fisher, {Craig A.J.} and Hideaki Matsubara",

note = "Funding Information: This work has been entrusted by NEDO as part of the Synergy Ceramics Project under the Industrial Science and Technology Frontier (ISTF) Program promoted by AIST, MITI, Japan. The authors are members of the Joint Research Consortium of Synergy Ceramics. ",

year = "1999",

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T1 - The influence of grain boundary misorientation on ionic conductivity in YSZ

AU - Fisher, Craig A.J.

AU - Matsubara, Hideaki

N1 - Funding Information: This work has been entrusted by NEDO as part of the Synergy Ceramics Project under the Industrial Science and Technology Frontier (ISTF) Program promoted by AIST, MITI, Japan. The authors are members of the Joint Research Consortium of Synergy Ceramics.

PY - 1999/6

Y1 - 1999/6

N2 - Molecular dynamics (MD) was used to investigate the structure and ion transport properties of three interfaces in 8mol% yttria-stabilized zirconia (YSZ); namely the Σ5 (310)/[001] and Σ13 (320)/[001] tilt grain boundaries and Σ5 (111) 60° twist grain boundary. Atomic interactions were described by a potential function of the Buckingham form. Diffusion rates of oxide ions in the grain boundary containing systems showed that the tilt grain boundaries reduce the overall ionic conductivity relative to a single crystal of 8mol% YSZ, while the Σ5 twist boundary is able to support rapid diffusion and increases the total conductivity. The effect of segregation of dopant ions to the boundary regions was also investigated.

AB - Molecular dynamics (MD) was used to investigate the structure and ion transport properties of three interfaces in 8mol% yttria-stabilized zirconia (YSZ); namely the Σ5 (310)/[001] and Σ13 (320)/[001] tilt grain boundaries and Σ5 (111) 60° twist grain boundary. Atomic interactions were described by a potential function of the Buckingham form. Diffusion rates of oxide ions in the grain boundary containing systems showed that the tilt grain boundaries reduce the overall ionic conductivity relative to a single crystal of 8mol% YSZ, while the Σ5 twist boundary is able to support rapid diffusion and increases the total conductivity. The effect of segregation of dopant ions to the boundary regions was also investigated.

KW - Fuel cells

KW - Grain boundaries

KW - Ionic conductivity

KW - Molecular dynamics.

KW - ZrO

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The influence of grain boundary misorientation on ionic conductivity in YSZ

Abstract

Keywords

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