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Title: Discovery of ABO 3 perovskites as thermal barrier coatings through high-throughput first principles calculations

Abstract

High-throughput first-principles calculations are performed on ABO 3 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 ABO 3-based TBC materials and future structural material investigations.

Authors:
 [1]; ORCiD logo [2];  [1];  [3];  [1];  [1];  [1];  [3];  [1]
  1. Shanghai Univ., Shanghai (People’s Republic of China)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  3. Aerospace Research Institute of Materials and Processing Technology, Beijing (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) (SC-22)
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 Volume: 7; Journal Issue: 4; Journal ID: ISSN 2166-3831
Publisher:
Taylor and Francis
Country of Publication:
United States
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 ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations. United States: 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 ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations. United States. doi: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 ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations". United States. doi:10.1080/21663831.2019.1566183.
@article{osti_1491425,
title = {Discovery of ABO3 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 States},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1080/21663831.2019.1566183

Citation Metrics:
Cited by: 5 works
Citation information provided by
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Figures / Tables:

Figure 1 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 » criteria; meanwhile their mechanical and thermal properties are catalogued in database. At last, 6 materials are identified as promising TBC materials.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.