第一原理分子軌道計算法による安定化ジルコニアの相安定性評価
2001 年 50 巻 6 号 p. 619-624
詳細
2001 年 50 巻 6 号 p. 619-624
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.
