As promising TBC (thermal barrier coating) candidates, perovskite oxides own designable properties for their various options of cations and structural diversity, but limited comprehensions of structure‐property relationship delay their engineering applications. In this work, mechanical/thermal properties of ABO₃ (A=Sr, Ba; B=Ti, Zr, Hf) perovskites and their anisotropic nature are predicted employing density functional theory. Their theoretical minimum thermal conductivities range from 1.09 to 1.74 W·m⁻¹·K⁻¹, being lower than Y₂O₃ partially stabilized ZrO₂. Reduced thermal conductivities up to 16% along particular directions are reached after considering thermal conductivity anisotropy. All compounds own high hardness while SrZrO₃, SrHfO₃, and BaHfO₃ possess well damage tolerance. We found that small electronegativity discrepancy leads to big anisotropy of chemical bond, Young's/shear moduli and thermal conductivities, together with good damage tolerance. These results suggest that the next generation TBCs with extra low thermal conductivity should be achieved through combining material design and orientation‐growth tailoring.

中文翻译：

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钙钛矿ABO3（A = Sr，Ba; B = Ti，Zr，Hf）各向异性力学和热学性质的理论研究

作为有前途的TBC（隔热涂层）候选材料，钙钛矿氧化物因其各种阳离子选择和结构多样性而具有可设计的特性，但对结构-性质关系的理解有限，延缓了其工程应用。在这项工作中，使用密度泛函理论预测了AB O ₃（A = Sr，Ba; B = Ti，Zr，Hf）钙钛矿的机械/热性能及其各向异性。它们的理论最小热导率在1.09至1.74 W·m ^-1 ·K ^-1范围内，低于部分稳定的ZrO _2的Y ₂ O _3。。在考虑了导热系数各向异性之后，沿特定方向的导热系数降低了16％。所有化合物均具有高硬度，而SrZrO ₃，SrHfO ₃和BaHfO ₃具有良好的损伤耐受性。我们发现，小的电负性差异会导致化学键，杨氏/剪切模量和热导率具有较大的各向异性，并具有良好的损伤耐受性。这些结果表明，应通过结合材料设计和定向生长剪裁来实现具有超低导热率的下一代TBC。