Theoretical investigation of anisotropic mechanical and thermal properties of ABO3 (A=Sr, Ba; B=Ti, Zr, Hf) perovskites

• DOI: 10.1111/jace.15502
• Publication Date: 2018-02-15T14:02:39Z
• Authors: Yuchen Liu; Bin Liu; Huimin Xiang; Yanchun Zhou; Hongqiang Nian; Hongfei Chen; Guang Yang; Yanfeng Gao
• Keywords: Electronegativity

Abstract As promising TBC (thermal barrier coating) candidates, perovskite oxides own designable properties for their various options of cations and structural diversity, but limited comprehensions structure‐property relationship delay engineering applications. In this work, mechanical/thermal AB O 3 ( A =Sr, Ba; B =Ti, Zr, Hf) perovskites anisotropic nature are predicted employing density functional theory. Their theoretical minimum thermal conductivities range from 1.09 to 1.74 W·m −1 ·K , being lower than Y 2 partially stabilized ZrO . Reduced up 16% along particular directions reached after considering conductivity anisotropy. All compounds high hardness while SrZrO SrHfO BaHfO possess well damage tolerance. We found that small electronegativity discrepancy leads big anisotropy chemical bond, Young's/shear moduli conductivities, together with good These results suggest the next generation TBCs extra low should be achieved through combining material design orientation‐growth tailoring.