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

Abstract

Zirconia $({\text{ZrO}}_{2})$ 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 ${\text{ZrO}}_{2}$ 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.