4.6 Article

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

Journal

JOURNAL OF ADVANCED CERAMICS
Volume 11, Issue 10, Pages 1596-1603

Publisher

SPRINGER
DOI: 10.1007/s40145-022-0632-0

Keywords

first-principles calculations; perovskite oxide; thermal conductivity; mechanical property

Funding

  1. Natural Science Foundation of Shanghai [20ZR1419200]
  2. National Natural Science Foundation of China [52172071]
  3. Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning [GZ2020012]

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This study focuses on high-throughput first-principles calculations of orthorhombic perovskite oxides, aiming to explore new thermal barrier coating (TBC) materials with low thermal conductivities. The average atomic volume is identified as a possible predictor of the thermal conductivity for the perovskite oxides, and five compounds with low thermal conductivities and good damage tolerance are proposed as novel TBC materials. This research is expected to inspire the design and future functionality investigations of perovskite oxide-based TBC materials.
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.

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