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

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

Original Report | 更新时间：2026-08-19

- Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations
- Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations
- 材料研究快报（英文） 2019年7卷第4期页码：145-151
- 作者机构：
  
  1. School of Materials Science and Engineering Shanghai University
  2. Materials Science and Technology Division Oak Ridge
  3. Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials and Processing Technology
  4. School of Materials Science and Engineering Shanghai University Shanghai People’s Republic of China
  5. Materials Genome Institute Shanghai University
- 作者简介：
- 基金信息：
- DOI：10.1080/21663831.2019.1566183
  中图分类号：
- 网络首发：2019-01-17，
  
  纸质出版：2019
- 稿件说明：
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Yuchen Liu, Valentino R. Cooper, Banghui Wang, 等. Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations[J]. 材料研究快报（英文）, 2019,7(4):145-151.

Yuchen Liu, Valentino R. Cooper, Banghui Wang, et al. Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations[J]. Materials Research Letters, 2019, 7(4): 145-151.
Yuchen Liu, Valentino R. Cooper, Banghui Wang, 等. Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations[J]. 材料研究快报（英文）, 2019,7(4):145-151. DOI： 10.1080/21663831.2019.1566183.

Yuchen Liu, Valentino R. Cooper, Banghui Wang, et al. Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations[J]. Materials Research Letters, 2019, 7(4): 145-151. DOI： 10.1080/21663831.2019.1566183.

摘要

Abstract

BSTRACTHigh-throughput first-principles calculations are performed on

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

-based TBC materials and future structural material investigations.

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