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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 1120-1121Effect of Sc, Y, Yb, Hf, Ce on Mechanical and...

Effect of Sc, Y, Yb, Hf, Ce on Mechanical and Thermal Properties of La₂Zr₂O₇: First-Principles Calculations

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Abstract:

In order to achieve better understanding of the effect of dopant (Sc, Y, Yb, Hf and Ce) on elastic stiffness and thermal properties of La2Zr2O7. The related calculations were performed using the first principles methods. The predicted elastic constants indicate that La2Zr2O7 and oxidations-La2Zr2O7 (oxidations refer to Sc2O3, Y2O3, Yb2O3, HfO2 and CeO2) are mechanically stable structures. And then the numerical estimates of bulk modulus, shear modulus, Young’s modulus were performed using the calculated elastic constants. After these mechanical properties are obtained, sound velocity, Debye temperature and theoretical minimum thermal conductivity of La2Zr2O7 and oxidations-La2Zr2O7 are calculated and analyzed in detail. The available experimental results and our calculations are basically satisfactory. The calculated results indicate that Young’s modulus, mean sound velocity, Debye temperature and minimum thermal conductivity of La2Zr2O7 can be decreased by dopants. CeO2 has extraordinary ability to decrease thermal conductivity in these dopant oxidations.

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Periodical:

Advanced Materials Research (Volumes 1120-1121)

Pages:

85-93

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1120-1121.85

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Online since:

July 2015

Authors:

Lei Jin*, Pei Zhong Li, Chun Zhu Jiang, Guo Dong Zhou, Hai Bin Zhou, Chun Wang

Keywords:

Density Functional Theory, La₂Zr₂O₇, Mechanical Properties, Oxidation Dopants, Thermal Properties

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© 2015 Trans Tech Publications Ltd. All Rights Reserved

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