Abnormal thermal expansion coefficients in (Nd1−xDyx)2Zr2O7 pyrochlore: The effect of low-lying optical phonons

Zesheng Yang; Yi Li; Wei Pan; Chunlei Wan

doi:10.26599/JAC.2023.9220734

Journal of Advanced Ceramics 2023, 12(5): 1001-1014 https://doi.org/10.26599/JAC.2023.9220734

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Open Access | Issue | Published: 11 April 2023

Abnormal thermal expansion coefficients in (Nd_1−xDy_x)₂Zr₂O₇ pyrochlore: The effect of low-lying optical phonons

Show Author's Information Hide Author's Information Zesheng Yang^{^a^,^†}, Yi Li^{^a^,^b^,^†}, Wei Pan^{^a}, Chunlei Wan^{^a}(

)

aState Key Laboratory of New Ceramics & Fine Processing, Tsinghua University, Beijing 100084, China

bCollege of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, China

† Zesheng Yang and Yi Li contributed equally to this work.

Keywords:

first-principles calculations, thermal expansion, thermal barrier coating (TBC), avoided crossing

Cite this article:

Yang Z, Li Y, Pan W, et al. Abnormal thermal expansion coefficients in (Nd_1−xDy_x)₂Zr₂O₇ pyrochlore: The effect of low-lying optical phonons. Journal of Advanced Ceramics, 2023, 12(5): 1001-1014. https://doi.org/10.26599/JAC.2023.9220734

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Abstract

Chemical doping is a normal strategy to tune thermal expansion coefficient (TEC) of ceramics in engineering applications, but the resultant TEC values usually follow Vegard’s law, as doping does not modify the nature of chemical bonding in ceramics and its anharmonicity. In this paper, we report abnormal TEC behavior in (Nd_1−xDy_x)₂Zr₂O₇ ceramics, where the TEC values remarkably exceed the values predicted by Vegard’s law and even exceed the values obtained for two constituents Nd₂Zr₂O₇ and Dy₂Zr₂O₇. In addition to a reduction in lattice energy with an increasing molar fraction of Dy (x) value, we attribute the additional increase in the TEC to the high concentration of Dy dopants in a pyrochlore (P) region, which can soften low-lying optical phonon modes and induce strongly avoided crossing with acoustic phonon branches and enhanced anharmonicity. We believe that this finding can provide a new route to break through the restriction imposed by the conventional Vegard’s law on the TEC values and bring new opportunities for thermal barrier coatings (TBCs) or ceramic/metal composites towards realizing minimized thermal mismatch and prolonged service life during thermal cycling.

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Abnormal thermal expansion coefficients in (Nd_1−xDy_x)₂Zr₂O₇ pyrochlore: The effect of low-lying optical phonons

Show Author's information Hide Author's Information Zesheng Yang^{^a^,^†}, Yi Li^{^a^,^b^,^†}, Wei Pan^{^a}, Chunlei Wan^{^a}(

)

aState Key Laboratory of New Ceramics & Fine Processing, Tsinghua University, Beijing 100084, China

bCollege of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, China

† Zesheng Yang and Yi Li contributed equally to this work.

Abstract

Keywords: first-principles calculations, thermal expansion, thermal barrier coating (TBC), avoided crossing

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Publication history

Received: 12 December 2022

Revised: 24 January 2023

Accepted: 20 February 2023

Published: 11 April 2023

Issue date: May 2023

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (No. 52022042), the National Key R&D Program of China (No. 2021YFB3702300), and National Science and Technology Major Project (No. J2019-VII-0008-0148).

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