Theoretical and Experimental Evidence for a Post-Cotunnite Phase Transition in Hafnia at High Pressures

Using first-principles density-functional theory (DFT) computations, we have predicted a new post-cotunnite (OII) phase of hafnia (HfO 2 ) at high pressures. Our computations, using the generalized gradient approximation (GGA), predict a phase transition from OII to a Fe 2 P-type structure at ~ 120...

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Veröffentlicht in:	Journal of superhard materials 2018-11, Vol.40 (6), p.374-383
Hauptverfasser:	Al-Khatatbeh, Yahya, Tarawneh, Khaldoun, Al-Taani, Hussein, Lee, Kanani K. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Compressibility Density functional theory Diffraction patterns Equations of state First principles Hafnium oxide Phase transitions Physical Chemistry Predictions Production Properties Structure Titanium dioxide Transition pressure X-ray diffraction Zirconium dioxide
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