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Research Article | Open Access

Journal of Materials

Informatics

Zhang et al. J. Mater. Inf. 2026, 6, 11 DOI:10.20517/jmi.2025.71

A data-driven comparative study of

thermomechanical properties in rare-earth zirconate
and tantalate oxides for thermal barrier coatings

Ying Zhang , William Yi Wang 2,3,* , Ke Ren , Zhou Wang , Xingyu Gao , Yiguang Wang , Keke Zhang ,
4
4
1,*
1
1
5
Haifeng Song , Xiubing Liang , Jinshan Li 2,3,*
5
2,6
Keywords:
Rare-earth oxides, fracture
toughness, lattice thermal
conductivity, key physical
parameter, first-principles
Citation: Zhang, Y.;
Wang, W. Y.; Ren, K.;
Wang, Z.; Gao, X.; Wang, Y.;
Zhang, K.; Song, H.; Liang, X.;
Li, J. A data-driven
comparative study of
thermomechanical
properties in rare-earth
zirconate and tantalate
oxides for thermal barrier
coatings. J. Mater. Inf. 2026,
6, 11.
https://dx.doi.org/10.20517
/jmi.2025.71 Abstract
Rare-earth (RE) zirconates and tantalates are promising candidates for next-generation
Received: 14 Aug 2025 thermal barrier coatings (TBCs) due to their high-temperature stability and low thermal
Accepted: 3 Sep 2025 conductivity. However, the substantial compositional complexity introduced by multiple RE
Published: 2 Feb 2026
element substitutions poses significant challenges for systematic property optimization. To
Academic Editor: address these challenges, a high-throughput, data-driven computational framework was
Zhiliang Zhang employed to systematically investigate and compare structural stability, thermodynamic
Copy Editor: properties, lattice thermal conductivity (κ L ) and fracture toughness (K IC ) of RE 2 Zr 2 O 7 and
Pei-Yun Wang
Production Editor: RE 3 TaO 7 oxides (RE = Sc, Y, La ~ Lu) in their pyrochlore and Weberite-type structures,
Pei-Yun Wang respectively. κ L and intrinsic K IC were systematically evaluated using phonon-scattering and
Griffith-based models. The results reveal that RE 3 TaO 7 exhibits consistently lower κ L than
RE 2 Zr 2 O 7 due to its low symmetry, heavier atomic masses and higher structural disorder.

1 State Key Laboratory of Light Superalloys, Henan University of Science and Technology, Luoyang 471023, Henan, China.
2 State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, Shaanxi, China.
3 Innovation Center, NPU Chongqing, Chongqing 401135, China.
4 Institute of Advanced Structure Technology, Beijing Institute of Technology, Beijing 100081, China.
5 Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China.
6 Defense Innovation Institute, Academy of Military Sciences of the PLA of China, Beijing 100071, China.

* Correspondence to: Prof. William Yi Wang, Prof. Jinshan Li, State Key Laboratory of Solidification Processing, Northwestern Polytechnical
University, Xi’an 710072, Shaanxi, China. E-mail: wywang@nwpu.edu.cn; ljsh@nwpu.edu.cn; Prof. KeKe Zhang, State Key Laboratory of
Light Superalloys, Henan University of Science and Technology, Luoyang 471023, Henan, China. E-mail: zhkeke@haust.edu.cn

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