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 journalArticlepeer-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 languageEnglish
    Pages (from-to)47-49
    Number of pages3
    JournalSolid State Ionics
    Volume225
    DOIs
    Publication statusPublished - 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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