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(<特集>セラミック材料)

概要

論文の詳細を見る
The electronic structure of various kinds of c-ZrO_2 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 ZrO_2-8mol%Y_2O_3. From the calculation for ZrO_2-R_2O_3 system in which the effect of stabilization on c-ZrO_2 is high, the addition of R_2O_3 was found to remarkably decrease the repulsive Coulomb force between neighboring oxygen ions. In contrast, the addition of TiO_2, which has no effect to stabilize c-ZrO_2, increases the repulsive interaction between oxygen ions. It was concluded that the instability of c-ZrO_2 solid solution depends on the repulsive interaction between neighboring oxygen ions.
社団法人日本材料学会の論文
2001-06-15