Insights on Structural, Mechanical and Thermal Properties of High-Entropy Perovskite Oxide...

High-entropy perovskite oxides attract considerable attention due to their outstanding properties and extensive applications. In this work, the lattice distortion and the mechanical, thermal and electronic structure properties of high-entropy (Ca_0.2Sr_0.2Ba_0.2La_0.2Pb_0.2)TiO₃ (CSBLPT) are investigated through first-principles calculations. The results suggest that the influence of O atoms on lattice distortion is predominant, and the effect of overall A-site atoms plays a distinctly greater role than that of the B-site atoms. The mechanical results show that the high-entropy CSBLPT has a lower Young's modulus and higher fracture toughness than ternary SrTiO₃. The Debye temperature also indirectly indicates that the thermal expansion coefficient of the studied high-entropy perovskite is greater than that of SrTiO₃. As for thermal conductivity, the obtained result of CSBLPT is also appreciably lower than that of SrTiO₃, and the lowest thermal conductivity is along the [100] direction. The Fermi level of high-entropy CSBLPT is transferred to the conduction band, exhibiting a degenerate n-type semiconductor behavior with metallic-like characteristics, and the Bader charge values are also related to the local lattice distortion, which may cause differences in thermomechanical properties between high-entropy CSBLPT and SrTiO₃. Above all, high-entropy CSBLPT is a preferable TBC material with excellent performance under working conditions compared to SrTiO₃.