Abstract
Zirconia 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 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.
- Received 2 December 2008
DOI:https://doi.org/10.1103/PhysRevB.79.214102
©2009 American Physical Society