Investigation of mechanical and thermodynamic properties ofLa₂Zr₂O₇pyrochlore

Abstract

Summary This study investigated the mechanical, thermodynamic properties, and minimum thermal conductivity of La2Zr2O7 material with the assistance of density functional theory. Based on the investigated results, the calculated parameters are close to other reported results. Elastic constants proved that under high pressures, La2Zr2O7 has considerable mechanical stability. Moreover, at 0 and 5 GPa, the calculated outcomes revealed that La2Zr2O7 material is weak anisotropy. The effects of pressure on other properties were also investigated, such as Young's modulus and minimum thermal conductivity. Based on these results, thermodynamic properties of La2Zr2O7 material were obtained through the quasi‐harmonic Debye model. These results show that La2Zr2O7 pyrochlore has mechanical stability and ductility under pressure. This work demonstrated that La2Zr2O7 material has considerable mechanical and thermodynamic properties in the investigated range. Novelty Statement This study investigated the mechanical, thermodynamic properties, and minimum thermal conductivity of La2Zr2O7 material with the assistance of density functional theory. This work demonstrated that La2Zr2O7 material has considerable mechanical and thermodynamic properties. Highlights GGA + U method was used to obtain the lattice parameters and density of La2Zr2O7. La2Zr2O7 pyrochlore is a suitable radioactive waste treatment substrate. La2Zr2O7 pyrochlore has mechanical stability and ductility under pressure