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

Published online by Cambridge University Press:  29 June 2015

Huimin Xiang ,
Zhihai Feng ,
Zhongping Li  and
Yanchun Zhou
Huimin Xiang
Affiliation:
Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China
Zhihai Feng
Affiliation:
Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China
Zhongping Li
Affiliation:
Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China
Yanchun Zhou*
Affiliation:
Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China
*
a)Address all correspondence to this author. e-mail: [email protected], [email protected]
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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.

Type
Articles
Information
Journal of Materials Research , Volume 30 , Issue 13 , 14 July 2015 , pp. 2030 - 2039
Copyright
Copyright © Materials Research Society 2015 

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References

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