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Lattice‐Dynamic Treatment of Vibrational and Elastic Properties of Cotunnite‐Type ZrO2 and HfO2: Comparison with Ambient Pressure Polymorphs
Author(s) -
Mirgorodsky Andrei P.,
Quintard Pierre E.
Publication year - 1999
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1999.tb02211.x
Subject(s) - raman spectroscopy , bulk modulus , lattice (music) , materials science , elastic modulus , lattice vibration , ambient pressure , hafnia , condensed matter physics , cubic zirconia , thermodynamics , phonon , composite material , physics , optics , ceramic , acoustics
The results of the joint lattice‐dynamical model treatment of the vibrational and elastic properties of the cotunnite‐type zirconia and hafnia are presented. The model is capable of reproducing the frequencies of the Raman‐active vibrations, and provides their symmetry assignment. Also it predicts the position of the infrared‐active bands. The model successfully describes the elastic properties of the low‐pressure polymorphs, but could not reproduce the bulk modulus of OII‐ZrO 2 of 332 GPa obtained from a volume‐pressure dependence. The current results give an estimate of the bulk modulus of 254 GPa.