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High-throughput first-principles calculations are performed on ABO3 perovskites for new thermal barrier coating (TBC) materials. We present systematic investigations comprised of multiple selection criteria to achieve the prediction of target materials. A database including mechanical/thermal properties of 190 perovskites is initially established. Six perovskites are proposed as novel TBC materials with predicted thermal conductivities under 1.25 W/(m·K) and good damage tolerance. The observed anisotropy of thermal conductivity provides possibilities for the performance controlling via the growth orientation design. The adopted strategy and established database are expected to inspire the design of ABO3-based TBC materials and future structural material investigations.

Vanadium dioxide (VO2) is an attractive material for energy-saving smart windows due to its metal-to-insulator reversible phase transition near ambient temperature, accompanied by large changes in its optical properties. We conducted first-principles calculations to study the phase-transition temperature and optical properties of alkaline earth metal (Be, Mg, Ca, Sr or Ba)-doped VO2. The results show that the Be atom prefers to locate at the octahedral interstitial site, while Mg, Ca, Sr and Ba atoms prefer to substitute for the V atom in VO2. Be, Mg, Ca, Sr and Ba doping reduces the phase-transition temperature of VO2 0by 51.4, 59.7, 61.5, 58.4 and 58.3 K, respectively, when the doping concentration is set at one atomic percentage. In addition, the introduction of alkaline earth metal scales the band structures of VO2, which enhances the ability to block the infrared light (in the order of Be > Mg > Ca > Sr > Ba) and promotes the transmission of visible light (in the order of Be > Mg ≈ Ca > Sr > Ba).

The perovskite BaZrO 3 has high phase stability from room temperature to its melting point and therefore is regarded as a promising candidate for various high-temperature applications. In this work, the mechanical and thermal properties of BaZrO 3 at high temperatures are investigated by combining first-principles calculations and experimental approaches. BaZrO 3 has moderate mechanical properties and low thermal conductivity, being comparable to other zirconium-based and silicate structural ceramics. Its remaining Young's modulus of 174.4 GPa at 1523 K is 81.6% of 213.8 GPa at room temperature. The residual flexural strength of 127.8 MPa at 1273 K is 74% of 172.4 MPa at room temperature, while the residual value at 1673 K is still 53.4 MPa. The thermal conductivity of BaZrO 3 is 5.75 W m −1 K −1 at 298 K and decreases to 2.81 W m −1 K −1 at 1473 K. The good high temperature mechanical and thermal properties ensure the potential high temperature applications of BaZrO 3 and our results are expected to arouse the design of BaZrO 3 -based ceramics in the near future.

Perovskite-type transparent conductive oxides have attracted continuous attentions due to their applications in optoelectronic devices, but the optimization of their transmittance and conductivity is under way. In this work, the energetics, electronic and optical properties of the perovskite stannates (ASnO3, A = Ca, Sr, Ba) with diverse dopants La, Sb and Nb are studied using density functional theory. The energetically preferred substitution positions are predicted as A site for La but Sn site for Sb and Nb. Therefore, the doped perovskite stannates are all identified as n-type semiconductors due to the extra electron from the dopants. The calculated absorption coefficient and reflectivity in La, Sb and Nb doped perovskite stannates decrease but their transmittance in the visible light range increases as a result of the adjusted band structures. In addition, the carrier concentration dependent electric conductivity of the doped perovskites is predicted. The uncovered mechanism of improved electronic and optical properties for doped perovskite stannates is expected to benefit the design of high performance perovskite transparent conductive materials.