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

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

doi:10.1080/21663831.2019.1566183

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

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

Research output: Contribution to journal › Article › peer-review

116 Scopus citations

Abstract

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. The adopted strategy and established database are expected to inspire the design of ABO₃-based TBC materials and future structural material investigations.

Original language	English
Pages (from-to)	145-151
Number of pages	7
Journal	Materials Research Letters
Volume	7
Issue number	4
DOIs	https://doi.org/10.1080/21663831.2019.1566183
State	Published - Apr 3 2019
Externally published	Yes

Funding

This work was supported by the National Natural Science Foundation of China [grant number 51602188]; the program for Professor of Special Appointment (Eastern Scholar) by Shanghai Municipal Education Commission [grant number TP2015040] and [grant number TP2015041]. V.R.C. was supported by the U.S. Department of Energy, Of f ice of Science, Basic Energy Sciences, Materials Sciences and Engineering Division through the Early Career Research Program. This work was supported by the National Natural Science Foundation of China [grant number 51602188]; the program for Professor of Special Appointment (Eastern Scholar) by Shanghai Municipal Education Commission [grant number TP2015040] and [grant number TP2015041]. V.R.C. was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division through the Early Career Research Program.

Keywords

High-throughput
first-principles calculations
perovskite
thermal conductivity

Access to Document

10.1080/21663831.2019.1566183

Cite this

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title = "Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations",

abstract = "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. 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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AU - Gao, Yanfeng

AU - Yang, Jiong

AU - Zhou, Yanchun

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