Discovery of AB O 3 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. 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.
- Authors:
-
- School of Materials Science and Engineering, Shanghai University, Shanghai, People’s Republic of China
- Materials Science and Technology Division, Oak Ridge, TN, USA
- Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing, People’s Republic of China
- School of Materials Science and Engineering, Shanghai University, Shanghai, People’s Republic of China, Materials Genome Institute, Shanghai University, Shanghai, People’s Republic of China
- Materials Genome Institute, Shanghai University, Shanghai, People’s Republic of China
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1491425
- Alternate Identifier(s):
- OSTI ID: 1491333
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Published Article
- Journal Name:
- Materials Research Letters
- Additional Journal Information:
- Journal Name: Materials Research Letters Journal Volume: 7 Journal Issue: 4; Journal ID: ISSN 2166-3831
- Publisher:
- Informa UK Limited
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; high-throughput; perovskite; thermal conductivity; first-principles calculations
Citation Formats
Liu, Yuchen, Cooper, Valentino R., Wang, Banghui, Xiang, Huimin, Li, Qian, Gao, Yanfeng, Yang, Jiong, Zhou, Yanchun, and Liu, Bin. Discovery of AB O 3 perovskites as thermal barrier coatings through high-throughput first principles calculations. United Kingdom: N. p., 2019.
Web. doi:10.1080/21663831.2019.1566183.
Liu, Yuchen, Cooper, Valentino R., Wang, Banghui, Xiang, Huimin, Li, Qian, Gao, Yanfeng, Yang, Jiong, Zhou, Yanchun, & Liu, Bin. Discovery of AB O 3 perovskites as thermal barrier coatings through high-throughput first principles calculations. United Kingdom. https://doi.org/10.1080/21663831.2019.1566183
Liu, Yuchen, Cooper, Valentino R., Wang, Banghui, Xiang, Huimin, Li, Qian, Gao, Yanfeng, Yang, Jiong, Zhou, Yanchun, and Liu, Bin. Thu .
"Discovery of AB O 3 perovskites as thermal barrier coatings through high-throughput first principles calculations". United Kingdom. https://doi.org/10.1080/21663831.2019.1566183.
@article{osti_1491425,
title = {Discovery of AB O 3 perovskites as thermal barrier coatings through high-throughput first principles calculations},
author = {Liu, Yuchen and Cooper, Valentino R. and Wang, Banghui and Xiang, Huimin and Li, Qian and Gao, Yanfeng and Yang, Jiong and Zhou, Yanchun and Liu, Bin},
abstractNote = {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.},
doi = {10.1080/21663831.2019.1566183},
journal = {Materials Research Letters},
number = 4,
volume = 7,
place = {United Kingdom},
year = {Thu Jan 17 00:00:00 EST 2019},
month = {Thu Jan 17 00:00:00 EST 2019}
}
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https://doi.org/10.1080/21663831.2019.1566183
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Cited by: 45 works
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Figures / Tables:
Figure 1: (a) The crystal structure of ABO3 perovskite. (b) Workflow of automated calculations and criteria for data screening. 313 ABO3 perovskites collected from MIP are set up as the initial materials for the automated calculations. 190 perovskites are identified as stable structures referring to the convergence and lattice stabilitymore »
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Figures / Tables found in this record:
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