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Theoretical investigations on mechanical and thermal properties of MSiO4 (M = Zr, Hf)

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Abstract

In this contribution, the structural, mechanical, and thermal properties of MSiO4 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 MSiO4 were anisotropic and the anisotropy on different planes was quite different. The thermal expansion coefficients of MSiO4 estimated from CBT were 5.1 × 10−6 and 4.4 × 10−6 K−1 for ZrSiO4 and HfSiO4, respectively. These results were quite consistent with the experiments. The temperature dependent thermal conductivities of MSiO4 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 ZrSiO4 and HfSiO4, respectively. Our theoretical results show that MSiO4 are excellent thermal barrier materials with good tolerance to withstand the mechanical damage.

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ACKNOWLEDGMENTS

This work was supported by the National Outstanding Young Scientist Foundation for Y.C. Zhou under Grant No. 59925208, and the National Natural Science Foundation of China under Grant No. U1435206.

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

    Huimin Xiang, Zhihai Feng, Zhongping Li & Yanchun Zhou

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  1. Huimin Xiang
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Correspondence to Yanchun Zhou.

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This author was an editor of this journal during the review and decision stage. For the JMR policy on review and publication of manuscripts authored by editors, please refer to http://www.mrs.org/jmr-editor-manuscripts/

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Xiang, H., Feng, Z., Li, Z. et al. Theoretical investigations on mechanical and thermal properties of MSiO4 (M = Zr, Hf). Journal of Materials Research 30, 2030–2039 (2015). https://doi.org/10.1557/jmr.2015.172

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