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Theoretical investigations on mechanical and thermal properties of MSiO_4 (M = Zr, Hf)

机译：MSiO_4（M = Zr，Hf）的力学和热学性质的理论研究

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摘要

In this contribution, the structural, mechanical, and thermal properties of MSiO_4 have been investigated theoretically and the anisotropy of elastic properties has been discussed in detail. The heterogeneous bonding nature was revealed from density functional theory computations and chemical bond theory (CBT). The Young's modulus and shear modulus of MSiO_4 were anisotropic and the anisotropy on different planes was quite different. The thermal expansion, coefficients of MSiO_4 estimated from CBT were 5.1 × 10~(-6) and 4.4 × 10~(-6) KT~(-1) for ZrSiO_4 and HfSiO_4, respectively. These results were quite consistent with the experiments. The temperature dependent thermal conductivities of MSiO_4 were estimated from Slack's model, the minimum thermal conductivity was predicted to be 1.54 and 1.24 W m~(-1) K~(-1) for ZrSiO_4 and HfSiO_4, respectively. Our theoretical results show that MSiO_4 are excellent thermal barrier materials with good tolerance to withstand the mechanical damage.
机译：在这一贡献中，对MSiO_4的结构，机械和热性能进行了理论研究，并详细讨论了弹性性能的各向异性。从密度泛函理论计算和化学键理论（CBT）揭示了异质键的性质。 MSiO_4的杨氏模量和剪切模量是各向异性的，并且在不同平面上的各向异性非常不同。 CBT测得的MSiO_4的热膨胀系数为ZrSiO_4和HfSiO_4，分别为5.1×10〜（-6）和4.4×10〜（-6）KT〜（-1）。这些结果与实验相当一致。根据Slack模型估算了MSiO_4的温度相关热导率，预测ZrSiO_4和HfSiO_4的最小热导率分别为1.54和1.24 W m〜（-1）K〜（-1）。我们的理论结果表明，MSiO_4是优良的隔热材料，具有良好的耐受性，可以承受机械损伤。

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  • 来源
    《Journal of Materials Research》 |2015年第13期|2030-2039|共10页
  • 作者

    Huimin Xiang; Zhihai Feng; Zhongping Li; Yanchun Zhou;

  • 作者单位

    Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China;

    Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China;

    Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China;

    Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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