Theoretical investigations on mechanical anisotropy and intrinsic thermal conductivity of YbAlO3
Theoretical investigations on mechanical anisotropy and intrinsic thermal conductivity of YbAlO3
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DOI：
10.1016/j.jeurceramsoc.2014.12.008
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发表时间：
2015-05
影响因子：
5.7
通讯作者：
Huimin Xiang;Zhi-hai Feng;Yanchun Zhou
中科院分区：
文献类型：
--
作者：
Huimin Xiang;Zhi-hai Feng;Yanchun Zhou
YbAlO3 是环境屏障涂层 (EBC) 的有前途的候选者。然而，其机械和热性能尚不清楚。在这项工作中，结合密度泛函理论（DFT）和化学键理论计算研究了YbAlO3的结构、机械和热性能。根据计算的平衡晶体结构揭示了结构的异质键合性质和变形。预测了 YbAlO3 的全套弹性常数、多晶力学性能和弹性各向异性。此外，还估计了 YbAlO3 随温度变化的热导率，确定最小热导率为 1.15 W m−1K−1。理论结果凸显了 YbAlO3 作为热和环境屏障涂层 (T/EBC) 的潜在应用。
YbAlO3is a promising candidate of environmental barrier coating (EBC). However, its mechanical and thermal properties are not well understood. In this work, the structural, mechanical, and thermal properties of YbAlO3are studied by combining density functional theory (DFT) and chemical bond theory calculations. Heterogeneous bonding nature and distortion of the structure are revealed based on the calculated equilibrium crystal structure. Full set of elastic constants, polycrystalline mechanical properties and elastic anisotropy of YbAlO3are predicted. In addition, the temperature-dependent thermal conductivity of YbAlO3are estimated and the minimum thermal conductivity is determined to be 1.15 W m−1K−1. The theoretical results highlight the potential application of YbAlO3as a thermal and environmental barrier coating (T/EBC).