Influence of interaction between neighboring oxygen ions on phase stability in cubic zirconia

Akihide Kuwabara; Junji Katamura; Yuichi Ikuhara; Taketo Sakuma

doi:10.1111/j.1151-2916.2002.tb00495.x

Influence of interaction between neighboring oxygen ions on phase stability in cubic zirconia

Akihide Kuwabara, Junji Katamura, Yuichi Ikuhara, Taketo Sakuma

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

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 ₂O 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.

Original language	English
Pages (from-to)	2557-2561
Number of pages	5
Journal	Journal of the American Ceramic Society
Volume	85
Issue number	10
DOIs	https://doi.org/10.1111/j.1151-2916.2002.tb00495.x
Publication status	Published - 2002 Oct 1

ASJC Scopus subject areas

Ceramics and Composites
Materials Chemistry

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title = "Influence of interaction between neighboring oxygen ions on phase stability in cubic zirconia",

abstract = "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 2O 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.",

author = "Akihide Kuwabara and Junji Katamura and Yuichi Ikuhara and Taketo Sakuma",

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T1 - Influence of interaction between neighboring oxygen ions on phase stability in cubic zirconia

AU - Kuwabara, Akihide

AU - Katamura, Junji

AU - Ikuhara, Yuichi

AU - Sakuma, Taketo

PY - 2002/10/1

Y1 - 2002/10/1

N2 - 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 2O 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.

AB - 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 2O 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.

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