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Research Article | Open Access

Discovery of orthorhombic perovskite oxides with low thermal conductivity by first-principles calculations

Yuchen LIUa,b, Kaili CHUb, Yu ZHOUa, Yiran LIb, Wenxian LIb,c, Bin LIUb()
Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150080, China
School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China
School of Materials Science and Engineering, University of New South Wales, Sydney 2052, Australia
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Abstract

Orthorhombic perovskite oxides are studied by high-throughput first-principles calculations to explore new thermal barrier coating (TBC) materials with low thermal conductivities. The mechanical and thermal properties are predicted for 160 orthorhombic perovskite oxides. The average atomic volume is identified as a possible predictor of the thermal conductivity for the perovskite oxides, as it has a good correlation with the thermal conductivity. Five compounds, i.e., LaTmO3, LaErO3, LaHoO3, SrCeO3, and SrPrO3, having thermal conductivities under 1 W·m–1·K–1 and good damage tolerance, are proposed as novel TBC materials. The obtained data are expected to inspire the design of perovskite oxide-based TBC materials and also support their future functionality investigations.

Keywords

first-principles calculationsperovskite oxidethermal conductivitymechanical property

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Journal of Advanced Ceramics
Volume 11 Issue 10,
October 2022
Pages 1596-1603
DOI: 10.1007/s40145-022-0632-0
Cite this article:
LIU Y, CHU K, ZHOU Y, et al. Discovery of orthorhombic perovskite oxides with low thermal conductivity by first-principles calculations. Journal of Advanced Ceramics, 2022, 11(10): 1596-1603. https://doi.org/10.1007/s40145-022-0632-0
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