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The structure of ambient- and high-pressure (OrthoI and OrthoII) phases of ZrO₂ 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.
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Dewhurst et al. (1998) studied this question.
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