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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.


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

Show Author's information Yanchun ZHOU( )Huimin XIANGXinpo LUZhihai FENGZhongping 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

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:

Y4Al2O9, chemical bonding, elastic constants, thermal conductivity, thermal expansion coefficient (TEC)
Received: 17 January 2015 Accepted: 24 January 2015 Published: 30 May 2015 Issue date: June 2015
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Publication history

Received: 17 January 2015
Accepted: 24 January 2015
Published: 30 May 2015
Issue date: June 2015

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© The author(s) 2015

Acknowledgements

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 Nos. 50832008 and U1435206.

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