Hf-Si 系统的机械和热性能:第一原理计算

Panxin Huang, Guifang Han, Huan Liu, Weibin Zhang, Kexue Peng, Jianzhang Li, Weili Wang, Jingde Zhang
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引用次数: 0

摘要

传统硅键合层的熔点相对较低,这限制了环境屏障涂层(EBC)的最高使用温度。为了探索合适的高温键合层并加快 EBC 的开发,我们利用第一性原理计算评估了熔点远高于硅的 HfSi2、HfSi、Hf5Si4、Hf3Si2 和 Hf2Si 的机械性能和导热性。其中,HfSi2 的模量最低,能与碳化硅基底实现良好的模量匹配。此外,这些 Hf-Si 化合物的高温热导率也低得多,其中 Hf2Si 的热导率最低,仅为 0.63 W m-1 K-1,仅为 Si 的一半,能够改善隔热性能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Mechanical and Thermal Properties of the Hf–Si System: First-Principles Calculations
The relatively low melting point of a traditional Si bonding layer limits the upper servicing temperature of environmental barrier coatings (EBC). To explore suitable high temperature bonding layers and expedite the development of EBC, first-principles calculation was used to evaluate the mechanical properties and thermal conductivity of HfSi2, HfSi, Hf5Si4, Hf3Si2, and Hf2Si with much higher melting points than that of Si. Among them, HfSi2 has the lowest modulus capable of good modulus matching with SiC substrate. In addition, these Hf-Si compounds have much lower high temperature thermal conductivity with Hf2Si being the lowest of 0.63 W m−1 K−1, which is only half of Si, capable of improved heat insulation.
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