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Research Article | Open Access

Theoretical prediction on mechanical and thermal properties of a promising thermal barrier material: Y4Al2O9

Yanchun ZHOU( ), Huimin XIANG, Xinpo LU, Zhihai FENG, Zhongping LI
Science and Technology of Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, No. 1 South Dahongmen Road, Beijing 100076, China
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Abstract

The mechanical and thermal properties of Y4Al2O9 were predicted using a combination of first-principles and chemical bond theory (CBT) calculations. Density functional theory (DFT) computations were performed for the structural, mechanical, and thermal properties, and the results were confirmed by chemical bond theory. Based on the calculated equilibrium crystal structure, heterogeneous bonding nature has been revealed, i.e., Al–O bonds are stronger than Y–O bonds. Low second-order elastic constants c44, c55, and c66 demonstrate the low shear deformation resistance. Low G/B ratio suggests that Y4Al2O9 is a damage tolerant ceramic. Y4Al2O9 shows anisotropy in elastic behavior based on the discussion of direction dependence of Young’s modulus. The hardness is predicted to be 10.2 GPa from calculated elastic moduli. The thermal expansion coefficient (TEC) calculated by chemical bond theory is 7.51×10-6 K-1. In addition, the minimum thermal conductivity of Y4Al2O9 is estimated to be 1.13 W·m-1·K-1, and the thermal conductivity decreases with temperature as 1305.6/T.

Keywords

Y4Al2O9chemical bondingelastic constantsthermal conductivitythermal expansion coefficient (TEC)

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Journal of Advanced Ceramics
Volume 4 Issue 2,
June 2015
Pages 83-93
DOI: 10.1007/s40145-015-0140-6
Cite this article:
ZHOU Y, XIANG H, LU X, et al. Theoretical prediction on mechanical and thermal properties of a promising thermal barrier material: Y4Al2O9. Journal of Advanced Ceramics, 2015, 4(2): 83-93. https://doi.org/10.1007/s40145-015-0140-6

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Received: 17 January 2015
Accepted: 24 January 2015
Published: 30 May 2015
© The author(s) 2015

Open Access: This article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited.
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