Inelastic neutron scattering and lattice dynamics of ZrO2, Y2O3 and ThSiO4

Zirconia (ZrO2), yttria (Y2O3) and thorite (ThSiO4) are ceramic materials used for a wide range of industrial applications. The dynamical properties of these materials are of interest as they exhibit numerous interesting phase transitions at high temperature and pressure. Using a combination of inelastic neutron scattering and theoretical lattice dynamics we have studied the phonon spectra and thermodynamic properties of these compounds. The experimental data validate the theoretical model, while the model enables microscopic interpretations of the observed data. The calculated thermodynamic properties are in good agreement with the experimental data.