RELATIVE STABILITY, STRUCTURE, AND ELASTIC PROPERTIES OF SEVERAL PHASES OF PURE ZIRCONIA

Authors
DEWHURST JK LOWTHER JE
Citation
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
Citations number
46
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
57
Issue
2
Year of publication
1998
Pages
741 - 747
Database
ISI
SICI code
0163-1829(1998)57:2<741:RSSAEP>2.0.ZU;2-S
Abstract
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.