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

A. Kuwabara, Y. Ikuhara, T. Sakuma

    研究成果: Article査読

    抄録

    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.

    本文言語English
    ページ(範囲)619-624
    ページ数6
    ジャーナルZairyo/Journal of the Society of Materials Science, Japan
    50
    6
    DOI
    出版ステータスPublished - 2001 6月

    ASJC Scopus subject areas

    • 材料科学(全般)
    • 凝縮系物理学
    • 材料力学
    • 機械工学

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