Ab initio computations of electronic, mechanical, lattice dynamical and thermal properties of ZrP_2O_7

摘要

A systematical ab initio analysis of ZrP_2O_7 is presented in this work. Density functional theory (DFT) computations were performed for theelectronic, mechanical, lattice dynamical and thermal properties of ZrP_2O_7. The lattice constants determined from the theoretical calculation are consistent with the experimental results. Based on the analyses on the electronic density of states, charge density and electron localization functionof ZrP_2O_7, heterogeneous bonding nature is revealed and confirmed by the phonon density of states. We also reported the second-order clastic constants and polycrystalline mechanical properties of ZrP_2O_7 for the first time. According to the calculated polycrystallinc moduli, the minimumthermal conductivity of ZrP_2O_7 is estimated to be 1.15 W m~(-1) K~(-1). Our theoretical results illustrate that ZrP_2O_7 is a promising candidate as thermalbarrier coating and high temperature binding material.