Zirconia (ZrO2) is a most important substance in materials science and technology due to its wide-ranging applications. Accordingly, there have been several investigations of its observed crystalline polymorphs. However, a systematic analysis of the elastic properties of the ZrO2 structures is still lacking. In this paper the structural and elastic properties of the experimentally confirmed phases of zirconia are studied with density-functional theory. Comparisons are drawn among various methods of computing the elastic parameters as well as with existing experimental data and other theoretical investigations.

First-principles study of the structural and elastic properties of zirconia

ZANZOTTO, GIOVANNI
2009

Abstract

Zirconia (ZrO2) is a most important substance in materials science and technology due to its wide-ranging applications. Accordingly, there have been several investigations of its observed crystalline polymorphs. However, a systematic analysis of the elastic properties of the ZrO2 structures is still lacking. In this paper the structural and elastic properties of the experimentally confirmed phases of zirconia are studied with density-functional theory. Comparisons are drawn among various methods of computing the elastic parameters as well as with existing experimental data and other theoretical investigations.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/2381883
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