Relative stability, structure, and elastic properties of several phases of pure zirconia
- 1 January 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 57 (2) , 741-747
- https://doi.org/10.1103/physrevb.57.741
Abstract
The structure of ambient- and high-pressure (OrthoI and OrthoII) phases of have been studied using ab initiolocal-density-functional theory. Energetics, the equation of state, and bulk modulii of these phases were determined. Such calculations have been able to clarify the various high-pressure forms of the material. Several other potential forms of the material are also investigated and their properties compared with the identified phases.
Keywords
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