Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations

Liu, Yuchen; Cooper, Valentino R.; Wang, Banghui; Xiang, Huimin; Li, Qian; Gao, Yanfeng; Yang, Jiong; Zhou, Yanchun; Liu, Bin

doi:10.1080/21663831.2019.1566183

Title: Discovery of ABO₃ perovskites as thermal barrier coatings through high-throughput first principles calculations

Journal Article · 17 January 2019 · Materials Research Letters

DOI: https://doi.org/10.1080/21663831.2019.1566183 · OSTI ID:1491425

Liu, Yuchen ^[1];

^[2]; Wang, Banghui ^[1]; Xiang, Huimin ^[3]; Li, Qian ^[1]; Gao, Yanfeng ^[1]; Yang, Jiong ^[1]; Zhou, Yanchun ^[3]; Liu, Bin ^[1]

Shanghai Univ., Shanghai (People’s Republic of China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Aerospace Research Institute of Materials and Processing Technology, Beijing (People's Republic of China)

High-throughput first-principles calculations are performed on ABO₃ perovskites for new thermal barrier coating (TBC) materials. We present systematic investigations comprised of multiple selection criteria to achieve the prediction of target materials. A database including mechanical/thermal properties of 190 perovskites is initially established. Six perovskites are proposed as novel TBC materials with predicted thermal conductivities under 1.25 W/(m·K) and good damage tolerance. The observed anisotropy of thermal conductivity provides possibilities for the performance controlling via the growth orientation design. As a result, the adopted strategy and established database are expected to inspire the design of ABO₃-based TBC materials and future structural material investigations.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1491425

Alternate ID(s):: OSTI ID: 1491333

Journal Information:: Materials Research Letters, Vol. 7, Issue 4; ISSN 2166-3831

Publisher:: Taylor and FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 54 works

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