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Title: 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:
 [1];  [2];  [1];  [3];  [4];  [1];  [5];  [3];  [1]
+ Show Author Affiliations
  1. School of Materials Science and Engineering, Shanghai University, Shanghai, People’s Republic of China
  2. Materials Science and Technology Division, Oak Ridge, TN, USA
  3. Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing, People’s Republic of China
  4. 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
  5. 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.
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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
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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.
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@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 = {2019},
month = {1}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1080/21663831.2019.1566183
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Cited by: 45 works
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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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Works referenced in this record:

Thermal Properties and Thermal Shock Resistance of γ-Y 2 Si 2 O 7
journal, August 2008

Perovskite-Type Strontium Zirconate as a New Material for Thermal Barrier Coatings
journal, August 2008

Magnetism without magnetic ions in non-magnetic perovskites SrTiO3, SrZrO3 and SrSnO3
journal, March 2008

  • Bannikov, V. V.; Shein, I. R.; Kozhevnikov, V. L.
  • Journal of Magnetism and Magnetic Materials, Vol. 320, Issue 6
  • DOI: 10.1016/j.jmmm.2007.09.012

Thermal properties of single-phase Y2SiO5
journal, March 2009

Advanced structural ceramics in aerospace propulsion
journal, July 2016

Thermal Conductivity and Thermal Expansion Coefficients of the Lanthanum Rare-Earth-Element Zirconate System
journal, August 2003

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

  • Pugh, S. F.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 45, Issue 367
  • DOI: 10.1080/14786440808520496

Dynamical Theory of Crystal Lattices
journal, October 1955

  • Born, Max; Huang, Kun; Lax, M.
  • American Journal of Physics, Vol. 23, Issue 7
  • DOI: 10.1119/1.1934059

Texturing of pure and doped CeO 2 thin films by EBPVD through target engineering
journal, January 2014

  • Arunkumar, P.; Ramaseshan, R.; Dash, S.
  • RSC Advances, Vol. 4, Issue 63
  • DOI: 10.1039/C4RA04353G

High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
journal, July 2016

Charting the complete elastic properties of inorganic crystalline compounds
journal, March 2015

  • de Jong, Maarten; Chen, Wei; Angsten, Thomas
  • Scientific Data, Vol. 2, Issue 1
  • DOI: 10.1038/sdata.2015.9

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Selected perovskite oxides: Characterization, preparation and photocatalytic properties—A review
journal, June 2016

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Theoretical investigation of anisotropic mechanical and thermal properties of AB O 3 ( A =Sr, Ba; B =Ti, Zr, Hf) perovskites
journal, February 2018

  • Liu, Yuchen; Liu, Bin; Xiang, Huimin
  • Journal of the American Ceramic Society, Vol. 101, Issue 8
  • DOI: 10.1111/jace.15502

Thermal-barrier coatings for more efficient gas-turbine engines
journal, October 2012

  • Clarke, David R.; Oechsner, Matthias; Padture, Nitin P.
  • MRS Bulletin, Vol. 37, Issue 10
  • DOI: 10.1557/mrs.2012.232

The perovskite structure—a review of its role in ceramic science and technology
journal, November 2000

  • Bhalla, A. S.; Guo, Ruyan; Roy, Rustum
  • Materials Research Innovations, Vol. 4, Issue 1
  • DOI: 10.1007/s100190000062

Materials and manufacturing technologies for solid oxide fuel cells
journal, February 2010

  • Menzler, Norbert H.; Tietz, Frank; Uhlenbruck, Sven
  • Journal of Materials Science, Vol. 45, Issue 12
  • DOI: 10.1007/s10853-010-4279-9

High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts
journal, October 2003

  • Strasser, Peter; Fan, Qun; Devenney, Martin
  • The Journal of Physical Chemistry B, Vol. 107, Issue 40
  • DOI: 10.1021/jp030508z

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Ferroelectrics: A pathway to switchable surface chemistry and catalysis
journal, August 2016

New Generation Perovskite Thermal Barrier Coating Materials
journal, November 2008

Materials selection guidelines for low thermal conductivity thermal barrier coatings
journal, January 2003

Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects
journal, March 2017

  • Yuk, Simuck F.; Pitike, Krishna Chaitanya; Nakhmanson, Serge M.
  • Scientific Reports, Vol. 7, Issue 1
  • DOI: 10.1038/srep43482

Fabrication of columnar structured lanthanum zirconate films by laser CVD
journal, May 2017

  • Yang, Guang; Mao, Xiaoxiao; Wang, Duojin
  • Journal of the American Ceramic Society, Vol. 100, Issue 9
  • DOI: 10.1111/jace.14923
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    Works referencing / citing this record:

    Recent progress in thermal/environmental barrier coatings and their corrosion resistance
    journal, August 2019

    Theoretical and experimental investigations of mechanical properties for polymorphous YTaO 4 ceramics
    journal, June 2019

    • Wu, Peng; Zhou, Yunxuan; Wu, Fushuo
    • Journal of the American Ceramic Society, Vol. 102, Issue 12
    • DOI: 10.1111/jace.16629

    Composition‐dependent intrinsic defect structures in pyroclore RE 2 B 2 O 7 ( RE  = La, Nd, Gd; B  = Sn, Hf, Zr)
    journal, August 2019

    • Yang, Lan; Wang, Peiying; Zhang, Chengguan
    • Journal of the American Ceramic Society, Vol. 103, Issue 1
    • DOI: 10.1111/jace.16705

    High‐temperature mechanical and thermal properties of Ca 1− x Sr x ZrO 3 solid solutions
    journal, October 2019

    • Yang, Lan; Liu, Yuchen; Zhang, Wei
    • Journal of the American Ceramic Society, Vol. 103, Issue 3
    • DOI: 10.1111/jace.16860

    The thermo‐mechanical properties and ferroelastic phase transition of RENbO 4 (RE = Y, La, Nd, Sm, Gd, Dy, Yb) ceramics
    journal, December 2019

    • Wu, Fushuo; Wu, Peng; Zhou, Yunxuan
    • Journal of the American Ceramic Society, Vol. 103, Issue 4
    • DOI: 10.1111/jace.16926
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