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Mechanical and thermal properties of Yb2SiO5: First-principles calculations and chemical bond theory investigations

Published online by Cambridge University Press:  27 August 2014

Huimin Xiang ,
Zhihai Feng  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
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

Ytterbium monosilicate (Yb2SiO5) is a promising candidate for environmental barrier coating. However, its mechanical and thermal properties are not well understood. In this work, the structural, mechanical, and thermal properties of Yb2SiO5 are studied by combining density functional theory and chemical bond theory calculations. Based on the calculated equilibrium crystal structure, heterogeneous bonding nature and distortion of the structure are revealed. Meanwhile, the full set of elastic constants, polycrystalline mechanical properties, and elastic anisotropy of Yb2SiO5 are presented. In addition, the minimum thermal conductivity of Yb2SiO5 was determined to be 0.74 W m−1 K−1. The theoretical results highlight the potential application of Yb2SiO5 in a thermal and environmental barrier coating.

Type
Articles
Information
Journal of Materials Research , Volume 29 , Issue 15 , 14 August 2014 , pp. 1609 - 1619
Copyright
Copyright © Materials Research Society 2014 

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References

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