Structure Characterization calculation of Tetragonal Zirconia

Abstract

Structure characterization and elastic properties of tetragonal phase of zirconia have been investigated by density functional theory (DFT). The XRD spectrums and vibration properties of Raman active modes of T-ZrO2 were calculated and the results were compared with references. The calculated results have showed researchers may distinguish cubic and tetragonal phases used XRD spectrums in the 2 range of 72.5°-75.5°, 122°-129° and 138°-148°. The calculated vibrated properties of Raman active modes as follows: the modes of Zr-O stretching are 262.6, 486.2, and 641.6 cm−1 the modes of Zr-O bending and O-O coupling are 344.4 and 606.9 cm−1 and the modes of Zr-O-Zr or O-Zr-O bending is 141.2 cm−1.