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Influence of Interaction between Neighboring Oxygen Ions on Phase Stability in Cubic Zirconia
Author(s) -
Kuwabara Akihide,
Katamura Junji,
Ikuhara Yuichi,
Sakuma Taketo
Publication year - 2002
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2002.tb00495.x
Subject(s) - cubic zirconia , dopant , ion , coulomb , oxygen , phase (matter) , materials science , chemical physics , chemistry , interaction energy , crystallography , computational chemistry , doping , molecule , physics , ceramic , metallurgy , optoelectronics , organic chemistry , quantum mechanics , electron
The electronic structures of undoped c ‐ and t ‐ZrO 2 were calculated by a first‐principles molecular orbital method. A preliminary analysis revealed that experimental energy‐loss near‐edge structure profiles obtained in ZrO 2 –8 mol% Y 2 O 3 could be satisfactorily explained from the present theoretical calculation. The calculation suggests that the stability of t ‐ZrO 2 could be described by the interaction between neighboring oxygen ions rather than the covalency of Zr—O bonds. The effect of dopant cations on the stability of cubic‐zirconia solid solutions can be estimated semiquantitatively in terms of the repulsive Coulomb force between neighboring oxygen ions.