A partial ordering of Ag and ionic diffusion in Ag β-alumina by MD calculation

O. Kamishima; K. Kawamura; T. Hattori; J. Kawamura

doi:10.1016/j.ssi.2012.04.017

A partial ordering of Ag and ionic diffusion in Ag β-alumina by MD calculation

O. Kamishima, K. Kawamura, T. Hattori, J. Kawamura

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

Abstract

The characteristics of cation diffusion with many-body effects have been discussed in Ag β-alumina by MD calculation. It was found that the Ag-Ag repulsion changes the dynamics of the Ag ions from a random hopping to a cooperative motion. When the repulsive energy of Ag-Ag pair becomes strong, the Ag ions take the configuration to separate the micro domains which belong to BR or aBR sites, and the ionic diffusion becomes difficult by the additional energy required for the structural relaxation of its partial ordered region. It shows that the ionic radius of the mobile ion plays an important role to the fast ionic diffusion.

Original language	English
Pages (from-to)	47-49
Number of pages	3
Journal	Solid State Ionics
Volume	225
DOIs	https://doi.org/10.1016/j.ssi.2012.04.017
Publication status	Published - 2012 Oct 4

Keywords

MD calculation
Many-body effects
β-Alumina

ASJC Scopus subject areas

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

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10.1016/j.ssi.2012.04.017

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title = "A partial ordering of Ag and ionic diffusion in Ag β-alumina by MD calculation",

abstract = "The characteristics of cation diffusion with many-body effects have been discussed in Ag β-alumina by MD calculation. It was found that the Ag-Ag repulsion changes the dynamics of the Ag ions from a random hopping to a cooperative motion. When the repulsive energy of Ag-Ag pair becomes strong, the Ag ions take the configuration to separate the micro domains which belong to BR or aBR sites, and the ionic diffusion becomes difficult by the additional energy required for the structural relaxation of its partial ordered region. It shows that the ionic radius of the mobile ion plays an important role to the fast ionic diffusion.",

keywords = "MD calculation, Many-body effects, β-Alumina",

author = "O. Kamishima and K. Kawamura and T. Hattori and J. Kawamura",

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T1 - A partial ordering of Ag and ionic diffusion in Ag β-alumina by MD calculation

AU - Kamishima, O.

AU - Kawamura, K.

AU - Hattori, T.

AU - Kawamura, J.

N1 - Funding Information: This work was supported by a Grant-in-Aid for Scientific Research 21540313 from the Japan Society for the Promotion of Science .

PY - 2012/10/4

Y1 - 2012/10/4

N2 - The characteristics of cation diffusion with many-body effects have been discussed in Ag β-alumina by MD calculation. It was found that the Ag-Ag repulsion changes the dynamics of the Ag ions from a random hopping to a cooperative motion. When the repulsive energy of Ag-Ag pair becomes strong, the Ag ions take the configuration to separate the micro domains which belong to BR or aBR sites, and the ionic diffusion becomes difficult by the additional energy required for the structural relaxation of its partial ordered region. It shows that the ionic radius of the mobile ion plays an important role to the fast ionic diffusion.

AB - The characteristics of cation diffusion with many-body effects have been discussed in Ag β-alumina by MD calculation. It was found that the Ag-Ag repulsion changes the dynamics of the Ag ions from a random hopping to a cooperative motion. When the repulsive energy of Ag-Ag pair becomes strong, the Ag ions take the configuration to separate the micro domains which belong to BR or aBR sites, and the ionic diffusion becomes difficult by the additional energy required for the structural relaxation of its partial ordered region. It shows that the ionic radius of the mobile ion plays an important role to the fast ionic diffusion.

KW - MD calculation

KW - Many-body effects

KW - β-Alumina

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JO - Solid State Ionics

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A partial ordering of Ag and ionic diffusion in Ag β-alumina by MD calculation

Abstract

Keywords

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