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Orthorhombic perovskite oxides are studied by high-throughput first-principles calculations to explore new thermal barrier coating (TBC) materials with low thermal conductivities. The mechanical and thermal properties are predicted for 160 orthorhombic perovskite oxides. The average atomic volume is identified as a possible predictor of the thermal conductivity for the perovskite oxides, as it has a good correlation with the thermal conductivity. Five compounds, i.e., LaTmO3, LaErO3, LaHoO3, SrCeO3, and SrPrO3, having thermal conductivities under 1 W·m–1·K–1 and good damage tolerance, are proposed as novel TBC materials. The obtained data are expected to inspire the design of perovskite oxide-based TBC materials and also support their future functionality investigations.


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Discovery of orthorhombic perovskite oxides with low thermal conductivity by first-principles calculations

Show Author's information Yuchen LIUa,bKaili CHUbYu ZHOUaYiran LIbWenxian LIb,cBin LIUb( )
Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150080, China
School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China
School of Materials Science and Engineering, University of New South Wales, Sydney 2052, Australia

Abstract

Orthorhombic perovskite oxides are studied by high-throughput first-principles calculations to explore new thermal barrier coating (TBC) materials with low thermal conductivities. The mechanical and thermal properties are predicted for 160 orthorhombic perovskite oxides. The average atomic volume is identified as a possible predictor of the thermal conductivity for the perovskite oxides, as it has a good correlation with the thermal conductivity. Five compounds, i.e., LaTmO3, LaErO3, LaHoO3, SrCeO3, and SrPrO3, having thermal conductivities under 1 W·m–1·K–1 and good damage tolerance, are proposed as novel TBC materials. The obtained data are expected to inspire the design of perovskite oxide-based TBC materials and also support their future functionality investigations.

Keywords: mechanical property, thermal conductivity, first-principles calculations, perovskite oxide

References(48)

[1]
Padture NP. Advanced structural ceramics in aerospace propulsion. Nat Mater 2016, 15: 804-809.
[2]
Pan W, Phillpot SR, Wan CL, et al. Low thermal conductivity oxides. MRS Bull 2012, 37: 917-922.
[3]
Vassen R, Cao XQ, Tietz F, et al. Zirconates as new materials for thermal barrier coatings. J Am Ceram Soc 2000, 83: 2023-2028.
[4]
Zheng YP, Zou MC, Zhang WY, et al. Electrical and thermal transport behaviours of high-entropy perovskite thermoelectric oxides. J Adv Ceram 2021, 10: 377-384.
[5]
Liu B, Wang JY, Zhou YC, et al. Theoretical elastic stiffness, structure stability and thermal conductivity of La2Zr2O7 pyrochlore. Acta Mater 2007, 55: 2949–2957.
[6]
Dong Y, Ren K, Wang QK, et al. Interaction of multicomponent disilicate (Yb0.2Y0.2Lu0.2Sc0.2Gd0.2)2Si2O7 with molten calcia–magnesia–aluminosilicate. J Adv Ceram 2022, 11: 66-74.
[7]
Xue Y, Zhao XQ, An YL, et al. High-entropy (La0.2Nd0.2Sm0.2Eu0.2Gd0.2)2Ce2O7: A potential thermal barrier material with improved thermo-physical properties. J Adv Ceram 2022, 11: 615-628.
[8]
Xiang HM, Xing Y, Dai FZ, et al. High-entropy ceramics: Present status, challenges, and a look forward. J Adv Ceram 2021, 10: 385–441.
[9]
Liu B, Liu YC, Zhu CH, et al. Advances on strategies for searching for next generation thermal barrier coating materials. J Mater Sci Technol 2019, 35: 833-851.
[10]
Zhang CG, Fan Y, Zhao JL, et al. Corrosion resistance of non-stoichiometric gadolinium zirconate fabricated by laser-enhanced chemical vapor deposition. J Adv Ceram 2021, 10: 520-528.
[11]
Chen L, Wang YT, Hu MY, et al. Achieved limit thermal conductivity and enhancements of mechanical properties in fluorite RE3NbO7 via entropy engineering. Appl Phys Lett 2021, 118: 071905.
[12]
Guo L, Li BW, Cheng YX, et al. Composition optimization, high-temperature stability, and thermal cycling performance of Sc-doped Gd2Zr2O7 thermal barrier coatings: Theoretical and experimental studies. J Adv Ceram 2022, 11: 454–469.
[13]
Yuan JY, Sun JB, Wang JS, et al. SrCeO3 as a novel thermal barrier coating candidate for high-temperature applications. J Alloys Compd 2018, 740: 519-528.
[14]
Liu YC, Cooper VR, Wang BH, et al. Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations. Mater Res Lett 2019, 7: 145-151.
[15]
Li DX, Shen ZY, Li ZP, et al. PE hysteresis loop going slim in Ba0.3Sr0.7TiO3-modified Bi0.5Na0.5TiO3 ceramics for energy storage applications. J Adv Ceram 2020, 9: 183-192.
[16]
Wang XJ, Huan Y, Zhu YX, et al. Defect engineering of BCZT-based piezoelectric ceramics with high piezoelectric properties. J Adv Ceram 2022, 11: 184-195.
[17]
Murti PS, Krishnaiah MV. Investigation of the thermal conductivity of calcium cerate and calcium zirconate. Mater Chem Phys 1992, 31: 347-350.
[18]
Ma W, Mack DE, Vaßen R, et al. Perovskite-type strontium zirconate as a new material for thermal barrier coatings. J Am Ceram Soc 2008, 91: 2630-2635.
[19]
Liu YC, Zhang W, Wang BH, et al. Theoretical and experimental investigations on high temperature mechanical and thermal properties of BaZrO3. Ceram Int 2018, 44: 16475-16482.
[20]
Ma W, Jarligo MO, Mack DE, et al. New generation perovskite thermal barrier coating materials. J Therm Spray Technol 2008, 17: 831-837.
[21]
Liu YC, Jia DC, Zhou Y, et al. Zn0.1Ca0.1Sr0.4Ba0.4ZrO3: A non-equimolar multicomponent perovskite ceramic with low thermal conductivity. J Eur Ceram Soc 2020, 40: 6272-6277.
[22]
Liu B, Zhao JL, Liu YC, et al. Application of high-throughput first-principles calculations in ceramic innovation. J Mater Sci Technol 2021, 88: 143-157.
[23]
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996, 54: 11169-11186.
[24]
Perdew JP, Ruzsinszky A, Csonka GI, et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Phys Rev Lett 2008, 100: 136406.
[25]
Yuk SF, Pitike KC, Nakhmanson SM, et al. Towards an accurate description of perovskite ferroelectrics: Exchange and correlation effects. Sci Rep 2017, 7: 43482.
[26]
Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B 1976, 13: 5188-5192.
[27]
Liu SY, Zhang SX, Liu SY, et al. Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles. J Eur Ceram Soc 2021, 41: 6267–6274.
[28]
Clarke DR. Materials selection guidelines for low thermal conductivity thermal barrier coatings. Surf Coat Technol 2003, 163–164: 67-74.
[29]
Liu B, Wang JY, Li FZ, et al. Theoretical elastic stiffness, structural stability and thermal conductivity of La2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore. Acta Mater 2010, 58: 4369–4377.
[30]
Slack GA. The thermal conductivity of nonmetallic crystals. In: Solid State Physics. Henry E, Frederick S, David T, Eds. Academic Press, 1979, 34: 1–71.
DOI
[31]
Karlsruhe F. Inorganic crystal structure database (ICSD). Information on https://www.fiz-karlsruhe.de, 2014.
[32]
Wu ZJ, Zhao EJ, Xiang HP, et al. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys Rev B 2007, 76: 054115.
[33]
Jain A, Ong SP, Hautier G, et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater 2013, 1: 011002.
[34]
Curtarolo S, Setyawan W, Wang SD, et al. AFLOWLIB. ORG: A distributed materials properties repository from high-throughput ab initio calculations. Comput Mater Sci 2012, 58: 227-235.
[35]
Xiang HM, Feng ZH, Li ZP, et al. Crystal structure, mechanical and thermal properties of Yb4Al2O9: A combination of experimental and theoretical investigations. J Eur Ceram Soc 2017, 37: 2491–2499.
[36]
Zhou YC, Liu B. Theoretical investigation of mechanical and thermal properties of MPO4 (M = Al, Ga). J Eur Ceram Soc 2013, 33: 2817-2821.
[37]
Zhou YC, Xiang HM, Dai FZ, et al. Electrical conductive and damage-tolerant nanolaminated MAB phases Cr2AlB2, Cr3AlB4 and Cr4AlB6. Mater Res Lett 2017, 5: 440–448.
[38]
Melekh BT, Egorov VM, Baikov YM, et al. Structure, phase transitions and optical properties of pure and rare earth doped BaCeO3, SrCeO3 prepared by inductive melting. Solid State Ionics 1997, 97: 465–470.
[39]
Artini C, Pani M, Lausi A, et al. Stability of interlanthanide perovskites ABO3 (A ≡ La–Pr; B ≡ Y, Ho–Lu). J Phys Chem Solids 2016, 91: 93–100.
[40]
Zhao XS, Shang SL, Liu ZK, et al. Elastic properties of cubic, tetragonal and monoclinic ZrO2 from first-principles calculations. J Nucl Mater 2011, 415: 13–17.
[41]
Sun ZQ, Wang JY, Li MS, et al. Mechanical properties and damage tolerance of Y2SiO5. J Eur Ceram Soc 2008, 28: 2895-2901.
[42]
Wu J, Wei XZ, Padture NP, et al. Low-thermal-conductivity rare-earth zirconates for potential thermal-barrier-coating applications. J Am Ceram Soc 2002, 85: 3031-3035.
[43]
Sun ZQ, Li MS, Zhou YC. Thermal properties of single-phase Y2SiO5. J Eur Ceram Soc 2009, 29: 551-557.
[44]
Wang J, Chong XY, Zhou R, et al. Microstructure and thermal properties of RETaO4 (RE = Nd, Eu, Gd, Dy, Er, Yb, Lu) as promising thermal barrier coating materials. Scripta Mater 2017, 126: 24–28.
[45]
Chen L, Li BH, Guo J, et al. High-entropy perovskite RETa3O9 ceramics for high-temperature environmental/ thermal barrier coatings. J Adv Ceram 2022, 11: 556-569.
[46]
Chen L, Hu MY, Guo J, et al. Mechanical and thermal properties of RETaO4 (RE = Yb, Lu, Sc) ceramics with monoclinic-prime phase. J Mater Sci Technol 2020, 52: 20–28.
[47]
Wu P, Zhou YX, Wu FS, et al. Theoretical and experimental investigations of mechanical properties for polymorphous YTaO4 ceramics. J Am Ceram Soc 2019, 102: 7656-7664.
[48]
Yamanaka S, Kurosaki K, Maekawa T, et al. Thermochemical and thermophysical properties of alkaline-earth perovskites. J Nucl Mater 2005, 344: 61-66.
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Publication history

Received: 27 May 2022
Revised: 30 June 2022
Accepted: 10 July 2022
Published: 08 September 2022
Issue date: October 2022

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© The Author(s) 2022.

Acknowledgements

This work was financially supported by the Natural Science Foundation of Shanghai (No. 20ZR1419200), the National Natural Science Foundation of China (No. 52172071), and the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning (No. GZ2020012).

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