Abstract
A theoretical model has been proposed to estimate the interatomic interactions until a fourth closest neighbor, the first Brillouin zone frequencies, Debye temperature, thermal conductivity, Raman and infrared inactive and active modes of phonon, and elastic stiffness constants and correlated characteristics of the zirconium-based pyrochlore structure compounds La2Zr2O7, Nd2Zr2O7, Sm2Zr2O7 and Eu2Zr2O7. The calculated results reveal that the bulk modulus, shear modulus, thermal conductivity, Debye temperature and Young's modulus follows the trends La2Zr2O7 -> Nd2Zr2O7 -> Sm2Zr2O7 -> Eu2Zr2O7. Furthermore, all the examined compounds are ductile and having elastically anisotropic properties. The low thermal conductivity of these compounds demonstrates that the considered materials are promosing candidate in the coating of thermal barrier material in the aerospace field.