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

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 proper...

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Main Authors:	Yuchen Liu, Valentino R. Cooper, Banghui Wang, Huimin Xiang, Qian Li, Yanfeng Gao, Jiong Yang, Yanchun Zhou, Bin Liu
Format:	Article
Language:	English
Published:	Taylor & Francis Group 2019-04-01
Series:	Materials Research Letters
Subjects:	High-throughput perovskite thermal conductivity first-principles calculations
Online Access:	http://dx.doi.org/10.1080/21663831.2019.1566183

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spelling	doaj-967596f77c9b4d62b817aa56d8dbbd012020-11-25T01:35:19ZengTaylor & Francis GroupMaterials Research Letters2166-38312019-04-017414515110.1080/21663831.2019.15661831566183Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculationsYuchen Liu0Valentino R. Cooper1Banghui Wang2Huimin Xiang3Qian Li4Yanfeng Gao5Jiong Yang6Yanchun Zhou7Bin Liu8Shanghai UniversityMaterials Science and Technology DivisionShanghai UniversityAerospace Research Institute of Materials and Processing TechnologyShanghai UniversityShanghai UniversityShanghai UniversityAerospace Research Institute of Materials and Processing TechnologyShanghai UniversityHigh-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.http://dx.doi.org/10.1080/21663831.2019.1566183High-throughputperovskitethermal conductivityfirst-principles calculations
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Yuchen Liu Valentino R. Cooper Banghui Wang Huimin Xiang Qian Li Yanfeng Gao Jiong Yang Yanchun Zhou Bin Liu
spellingShingle	Yuchen Liu Valentino R. Cooper Banghui Wang Huimin Xiang Qian Li Yanfeng Gao Jiong Yang Yanchun Zhou Bin Liu Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations Materials Research Letters High-throughput perovskite thermal conductivity first-principles calculations
author_facet	Yuchen Liu Valentino R. Cooper Banghui Wang Huimin Xiang Qian Li Yanfeng Gao Jiong Yang Yanchun Zhou Bin Liu
author_sort	Yuchen Liu
title	Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations
title_short	Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations
title_full	Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations
title_fullStr	Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations
title_full_unstemmed	Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations
title_sort	discovery of abo3 perovskites as thermal barrier coatings through high-throughput first principles calculations
publisher	Taylor & Francis Group
series	Materials Research Letters
issn	2166-3831
publishDate	2019-04-01
description	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.
topic	High-throughput perovskite thermal conductivity first-principles calculations
url	http://dx.doi.org/10.1080/21663831.2019.1566183
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Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations

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