Jk. Dewhurst et Je. Lowther, RELATIVE STABILITY, STRUCTURE, AND ELASTIC PROPERTIES OF SEVERAL PHASES OF PURE ZIRCONIA, Physical review. B, Condensed matter, 57(2), 1998, pp. 741-747
The structure of ambient-and high-pressure (OrthoI and OrthoII) phases
of ZrO2 have been studied using ab initio local-density-functional th
eory. Energetics, the equation of state, and bulk modulii of these pha
ses were determined. Such calculations have been able to clarify the v
arious high-pressure forms of the material. Several other potential fo
rms of the material are also investigated and their properties compare
d with the identified phases.