Analysis of phase stability in cubic zirconia solid solutions by first principle molecular orbital method

A. Kuwabara, Y. Ikuhara, T. Sakuma

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The electronic structure of various kinds of c-ZrO2 solid solutions is calculated by a first principles molecular orbital method. It is found that the calculated partial density of states agrees well with the ELNES obtained from ZrO2-8mol%Y2O3. From the calculation for ZrO2-R2O3 system in which the effect of stabilization on c-ZrO2 is high, the addition of R2O3 was found to remarkably decrease the repulsive Coulomb force between neighboring oxygen ions. In contrast, the addition of TiO2, which has no effect to stabilize c-ZrO2, increases the repulsive interaction between oxygen ions. It was concluded that the instability of c-ZrO2 solid solution depends on the repulsive interaction between neighboring oxygen ions.

    Original languageEnglish
    Pages (from-to)619-624
    Number of pages6
    JournalZairyo/Journal of the Society of Materials Science, Japan
    Volume50
    Issue number6
    DOIs
    Publication statusPublished - 2001 Jun

    Keywords

    • Electronic structure
    • First principle molecular orbital method
    • Oxygen vacancy
    • Phase stability
    • Zirconia

    ASJC Scopus subject areas

    • Materials Science(all)
    • Condensed Matter Physics
    • Mechanics of Materials
    • Mechanical Engineering

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