First Principles Study of Thermodynamic Properties of Lanthanum Zirconate

Lanthanum zirconia (La2Zr2O7) has become an advanced thermal barrier coating material due to its low thermal conductivity and high temperature stability. In this work, the first principles calculations were used to study the thermodynamic properties of the material. Lattice parameters, bulk and shear modulus, and specific heat of La2Zr2O7 were calculated by means of density functional theory (DFT). Hydrostatic pressure-dependent elasticity constants and bulk modulus were also studied. The thermal conductivity was calculated based on the Fourier's law. The calculated properties are in excellent agreement with the experimental and calculation results in literature.