Discovery of AB O 3 perovskites as thermal barrier coatings through high-throughput first principles calculations

Liu, Yuchen; Cooper, Valentino R.; Wang, Banghui; Xiang, Huimin; Li, Qian; Gao, Yanfeng; Yang, Jiong; Zhou, Yanchun; Liu, Bin

doi:10.1080/21663831.2019.1566183

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

Journal Article · Thu Jan 17 00:00:00 EST 2019 · Materials Research Letters

DOI:https://doi.org/10.1080/21663831.2019.1566183· OSTI ID:1491425

Liu, Yuchen ^[1]; Cooper, Valentino R. ^[2]; Wang, Banghui ^[1]; Xiang, Huimin ^[3]; Li, Qian ^[4]; Gao, Yanfeng ^[1]; Yang, Jiong ^[5]; Zhou, Yanchun ^[3]; Liu, Bin ^[1]

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

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.

View Journal Article

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1491425

Alternate ID(s):: OSTI ID: 1491333

Journal Information:: Materials Research Letters, Journal Name: Materials Research Letters Vol. 7 Journal Issue: 4; ISSN 2166-3831

Publisher:: Informa UK LimitedCopyright Statement

Country of Publication:: United Kingdom

Language:: English

Citation Metrics:

Cited by: 45 works

Citation information provided by
Web of Science

References (28)

Thermal Properties and Thermal Shock Resistance of γ-Y ₂ Si ₂ O ₇ Sun, Ziqi; Zhou, Yanchun; Wang, Jingyang Journal of the American Ceramic Society, Vol. 91, Issue 8 https://doi.org/10.1111/j.1551-2916.2008.02470.x	journal	August 2008
Perovskite-Type Strontium Zirconate as a New Material for Thermal Barrier Coatings Ma, Wen; Mack, Daniel E.; Vaßen, Robert Journal of the American Ceramic Society, Vol. 91, Issue 8 https://doi.org/10.1111/j.1551-2916.2008.02472.x	journal	August 2008
Magnetism without magnetic ions in non-magnetic perovskites SrTiO3, SrZrO3 and SrSnO3 Bannikov, V. V.; Shein, I. R.; Kozhevnikov, V. L. Journal of Magnetism and Magnetic Materials, Vol. 320, Issue 6 https://doi.org/10.1016/j.jmmm.2007.09.012	journal	March 2008
Thermal properties of single-phase Y2SiO5 Sun, Ziqi; Li, Meishuan; Zhou, Yanchun Journal of the European Ceramic Society, Vol. 29, Issue 4 https://doi.org/10.1016/j.jeurceramsoc.2008.07.026	journal	March 2009
Advanced structural ceramics in aerospace propulsion Padture, Nitin P. Nature Materials, Vol. 15, Issue 8 https://doi.org/10.1038/nmat4687	journal	July 2016
Thermal Conductivity and Thermal Expansion Coefficients of the Lanthanum Rare-Earth-Element Zirconate System Lehmann, Henry; Pitzer, Dieter; Pracht, Gerhard Journal of the American Ceramic Society, Vol. 86, Issue 8 https://doi.org/10.1111/j.1151-2916.2003.tb03473.x	journal	August 2003
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals Pugh, S. F. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 45, Issue 367 https://doi.org/10.1080/14786440808520496	journal	August 1954
Dynamical Theory of Crystal Lattices Born, Max; Huang, Kun; Lax, M. American Journal of Physics, Vol. 23, Issue 7 https://doi.org/10.1119/1.1934059	journal	October 1955
Texturing of pure and doped CeO ₂ thin films by EBPVD through target engineering Arunkumar, P.; Ramaseshan, R.; Dash, S. RSC Advances, Vol. 4, Issue 63 https://doi.org/10.1039/C4RA04353G	journal	January 2014
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications Emery, Antoine A.; Saal, James E.; Kirklin, Scott Chemistry of Materials, Vol. 28, Issue 16 https://doi.org/10.1021/acs.chemmater.6b01182	journal	July 2016
Charting the complete elastic properties of inorganic crystalline compounds de Jong, Maarten; Chen, Wei; Angsten, Thomas Scientific Data, Vol. 2, Issue 1 https://doi.org/10.1038/sdata.2015.9	journal	March 2015
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Selected perovskite oxides: Characterization, preparation and photocatalytic properties—A review Grabowska, Ewelina Applied Catalysis B: Environmental, Vol. 186 https://doi.org/10.1016/j.apcatb.2015.12.035	journal	June 2016
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Theoretical investigation of anisotropic mechanical and thermal properties of AB O ₃ ( A =Sr, Ba; B =Ti, Zr, Hf) perovskites Liu, Yuchen; Liu, Bin; Xiang, Huimin Journal of the American Ceramic Society, Vol. 101, Issue 8 https://doi.org/10.1111/jace.15502	journal	February 2018
Thermal-barrier coatings for more efficient gas-turbine engines Clarke, David R.; Oechsner, Matthias; Padture, Nitin P. MRS Bulletin, Vol. 37, Issue 10 https://doi.org/10.1557/mrs.2012.232	journal	October 2012
The perovskite structure—a review of its role in ceramic science and technology Bhalla, A. S.; Guo, Ruyan; Roy, Rustum Materials Research Innovations, Vol. 4, Issue 1 https://doi.org/10.1007/s100190000062	journal	November 2000
Materials and manufacturing technologies for solid oxide fuel cells Menzler, Norbert H.; Tietz, Frank; Uhlenbruck, Sven Journal of Materials Science, Vol. 45, Issue 12 https://doi.org/10.1007/s10853-010-4279-9	journal	February 2010
High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts Strasser, Peter; Fan, Qun; Devenney, Martin The Journal of Physical Chemistry B, Vol. 107, Issue 40 https://doi.org/10.1021/jp030508z	journal	October 2003
The Elastic Behaviour of a Crystalline Aggregate Hill, R. Proceedings of the Physical Society. Section A, Vol. 65, Issue 5 https://doi.org/10.1088/0370-1298/65/5/307	journal	May 1952
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Ferroelectrics: A pathway to switchable surface chemistry and catalysis Kakekhani, Arvin; Ismail-Beigi, Sohrab; Altman, Eric I. Surface Science, Vol. 650 https://doi.org/10.1016/j.susc.2015.10.055	journal	August 2016
New Generation Perovskite Thermal Barrier Coating Materials Ma, W.; Jarligo, M. O.; Mack, D. E. Journal of Thermal Spray Technology, Vol. 17, Issue 5-6 https://doi.org/10.1007/s11666-008-9239-4	journal	November 2008
Materials selection guidelines for low thermal conductivity thermal barrier coatings Clarke, David R. Surface and Coatings Technology, Vol. 163-164 https://doi.org/10.1016/S0257-8972(02)00593-5	journal	January 2003
Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T=Ge, Ti, Sn, Zr, Hf) pyrochlore Liu, B.; Wang, J. Y.; Li, F. Z. Acta Materialia, Vol. 58, Issue 13 https://doi.org/10.1016/j.actamat.2010.04.031	journal	August 2010
Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects Yuk, Simuck F.; Pitike, Krishna Chaitanya; Nakhmanson, Serge M. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep43482	journal	March 2017
Fabrication of columnar structured lanthanum zirconate films by laser CVD Yang, Guang; Mao, Xiaoxiao; Wang, Duojin Journal of the American Ceramic Society, Vol. 100, Issue 9 https://doi.org/10.1111/jace.14923	journal	May 2017

Cited By (5)

Recent progress in thermal/environmental barrier coatings and their corrosion resistance Chen, Hong-Fei; Zhang, Chi; Liu, Yu-Chen Rare Metals, Vol. 39, Issue 5 https://doi.org/10.1007/s12598-019-01307-1	journal	August 2019
Theoretical and experimental investigations of mechanical properties for polymorphous YTaO ₄ ceramics Wu, Peng; Zhou, Yunxuan; Wu, Fushuo Journal of the American Ceramic Society, Vol. 102, Issue 12 https://doi.org/10.1111/jace.16629	journal	June 2019
Composition‐dependent intrinsic defect structures in pyroclore RE ₂ B ₂ O ₇ ( RE = La, Nd, Gd; B = Sn, Hf, Zr) Yang, Lan; Wang, Peiying; Zhang, Chengguan Journal of the American Ceramic Society, Vol. 103, Issue 1 https://doi.org/10.1111/jace.16705	journal	August 2019
High‐temperature mechanical and thermal properties of Ca ₁₋ _x Sr _x ZrO ₃ solid solutions Yang, Lan; Liu, Yuchen; Zhang, Wei Journal of the American Ceramic Society, Vol. 103, Issue 3 https://doi.org/10.1111/jace.16860	journal	October 2019
The thermo‐mechanical properties and ferroelastic phase transition of RENbO ₄ (RE = Y, La, Nd, Sm, Gd, Dy, Yb) ceramics Wu, Fushuo; Wu, Peng; Zhou, Yunxuan Journal of the American Ceramic Society, Vol. 103, Issue 4 https://doi.org/10.1111/jace.16926	journal	December 2019

Figures / Tables (5)

Similar Records

High Temperature Unique Low Thermal Conductivity Thermal Barrier Coating (TBC) Architectures (Phase II STTR)

Technical Report · Mon Jul 30 00:00:00 EDT 2018 · OSTI ID:1491425

Rai, Amarendra K.; Wolfe, Douglas E.

Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in AB O ₃ Perovskites

Journal Article · Fri Dec 10 00:00:00 EST 2021 · Advanced Science · OSTI ID:1491425

Chi, Yen‐Ting; Van Vliet, Krystyn J.; Youssef, Mostafa; +1 more

Classification of AB O₃ perovskite solids: a machine learning study

Journal Article · Thu Jul 23 00:00:00 EDT 2015 · Acta Crystallographica. Section B, Structural Science, Crystal Engineering and Materials (Online) · OSTI ID:1491425

Pilania, G.; Balachandran, P. V.; Gubernatis, J. E.; +1 more

Related Subjects

36 MATERIALS SCIENCE
high-throughput
perovskite
thermal conductivity
first-principles calculations

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

Citation Formats