AI Chat Paper
Note: Please note that the following content is generated by AMiner AI. SciOpen does not take any responsibility related to this content.
{{lang === 'zh_CN' ? '文章概述' : 'Summary'}}
{{lang === 'en_US' ? '中' : 'Eng'}}
Chat more with AI
PDF (3.5 MB)
Collect
Submit Manuscript AI Chat Paper
Show Outline
Outline
Show full outline
Hide outline
Outline
Show full outline
Hide outline
Research Article | Open Access

Composition optimization, high-temperature stability, and thermal cycling performance of Sc-doped Gd2Zr2O7 thermal barrier coatings: Theoretical and experimental studies

Lei GUOa,b( )Bowen LIaYuxian CHENGcLu WANGc
School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China
Tianjin Key Laboratory of Advanced Joining Technology, Key Lab of Advanced Ceramics and Machining Technology of Ministry of Education, Tianjin 300072, China
AECC Shenyang Liming Aero-Engine Co., Ltd., Shenyang 110043, China
Show Author Information

Graphical Abstract

Abstract

Sc was doped into Gd2Zr2O7 for expanding the potential for thermal barrier coating (TBC) applications. The solid solution mechanism of Sc in the Gd2Zr2O7 lattice, and the mechanical and thermophysical properties of the doped Gd2Zr2O7 were systematically studied by the first-principles method, based on which the Sc doping content was optimized. Additionally, Sc-doped Gd2Zr2O7 TBCs with the optimized composition were prepared by air plasma spraying using YSZ as a bottom ceramic coating (Gd-Sc/YSZ TBCs), and their sintering behavior and thermal cycling performance were examined. Results revealed that at low Sc doping levels, Sc has a large tendency to occupy the lattice interstitial sites, and when the doping content is above 11.11 at%, Sc substituting for Gd in the lattice becomes dominant. Among the doped Gd2Zr2O7, the composition with 16.67 at% Sc content has the lowest Pugh’s indicator (G/B) and the highest Poisson ratio (σ) indicative of the highest toughness, and the decreasing trends of Debye temperature and thermal conductivity slow down at this composition. By considering the mechanical and thermophysical properties comprehensively, the Sc doping content was optimized to be 16.67 at%. The fabricated Gd-Sc coatings remain phase and structural stability after sintering at 1400 ℃ for 100 h. Gd-Sc/YSZ TBCs exhibit excellent thermal shock resistance, which is related to the good thermal match between Gd-Sc and YSZ coatings, and the buffering effect of the YSZ coating during thermal cycling. These results revealed that Sc-doped Gd2Zr2O7 has a high potential for TBC applications, especially for the composition with 16.67 at% Sc content.

References

[1]
Guo H, Gong S, Xu H. Research progress on new high/ultra-high-temperature thermal barrier coatings and processing technologies. Acta Aeronaut Astronaut Sin 2014, 35:2722-2732.
[2]
Vaßen R, Jarligo MO, Steinke T, et al. Overview on advanced thermal barrier coatings. Surf Coat Technol 2010, 205:938-942.
[3]
Li DX, Jiang P, Gao RH, et al. Experimental and numerical investigation on the thermal and mechanical behaviours of thermal barrier coatings exposed to CMAS corrosion. J Adv Ceram 2021, 10:551-564.
[4]
Kumar V, Balasubramanian K. Progress update on failure mechanisms of advanced thermal barrier coatings: A review. Prog Org Coat 2016, 90:54-82.
[5]
Mauer G, Jarligo MO, Mack DE, et al. Plasma-sprayed thermal barrier coatings: New materials, processing issues, and solutions. J Therm Spray Technol 2013, 22:646-658.
[6]
Rai AK, Schmitt MP, Bhattacharya RS, et al. Thermal conductivity and stability of multilayered thermal barrier coatings under high temperature annealing conditions. J Eur Ceram Soc 2015, 35:1605-1612.
[7]
Guo L, Gao Y, Ye FX, et al. CMAS corrosion behavior and protection method of thermal barrier coatings for aeroengine. Acta Metall Sin 2021, 57:1184-1198. (in Chinese)
[8]
Feuerstein A, Knapp J, Taylor T, et al. Technical and economical aspects of current thermal barrier coating systems for gas turbine engines by thermal spray and EBPVD: A review. J Therm Spray Technol 2008, 17:199-213.
[9]
Zhao ZF, Chen H, Xiang HM, et al. High entropy defective fluorite structured rare-earth niobates and tantalates for thermal barrier applications. J Adv Ceram 2020, 9:303-311.
[10]
Guo L, Li MZ, He SX, et al. Preparation and hot corrosion behavior of plasma sprayed nanostructured Gd2Zr2O7- LaPO4 thermal barrier coatings. J Alloys Compd 2017, 698:13-19.
[11]
Zhao FA, Xiao HY, Liu ZJ, et al. A DFT study of mechanical properties, thermal conductivity and electronic structures of Th-doped Gd2Zr2O7. Acta Mater 2016, 121:299-309.
[12]
Zhao FA, Xiao HY, Bai XM, et al. Effects of doping Yb3+, La3+, Ti4+, Hf4+, Ce4+ cations on the mechanical properties, thermal conductivity, and electronic structures of Gd2Zr2O7. J Alloys Compd 2019, 776:306-318.
[13]
Zhang Y, Guo L, Zhao XX, et al. Toughening effect of Yb2O3 stabilized ZrO2 doped in Gd2Zr2O7 ceramic for thermal barrier coatings. Mater Sci Eng: A 2015, 648:385-391.
[14]
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.
[15]
Doleker KM, Karaoglanli AC. Comparison of oxidation behavior of YSZ and Gd2Zr2O7 thermal barrier coatings (TBCs). Surf Coat Technol 2017, 318:198-207.
[16]
Vaßen R, Bakan E, Mack D, et al. Performance of YSZ and Gd2Zr2O7/YSZ double layer thermal barrier coatings in burner rig tests. J Eur Ceram Soc 2020, 40:480-490.
[17]
Sayed FN, Grover V, Bhattacharyya K, et al. Sm2-xDyxZr2O7 pyrochlores: Probing Order-Disorder dynamics and multifunctionality. Inorg Chem 2011, 50:2354-2365.
[18]
Kutty KVG, Rajagopalan S, Mathews CK, et al. Thermal expansion behaviour of some rare earth oxide pyrochlores. Mater Res Bull 1994, 29:759-766.
[19]
Lee KS, Jung KI, Heo YS, et al. Thermal and mechanical properties of sintered bodies and EB-PVD layers of Y2O3 added Gd2Zr2O7 ceramics for thermal barrier coatings. J Alloys Compd 2010, 507:448-455.
[20]
Wang CM, Guo L, Zhang Y, et al. Enhanced thermal expansion and fracture toughness of Sc2O3-doped Gd2Zr2O7 ceramics. Ceram Int 2015, 41:10730-10735.
[21]
Guo L, Zhang Y, Wang CM, et al. Phase structure evolution and thermal expansion variation of Sc2O3 doped Nd2Zr2O7 ceramics. Mater Des 2015, 82:114-118.
[22]
Zhang CL, Li MZ, Zhang YC, et al. Hot corrosion behavior of (Gd0.9Sc0.1)2Zr2O7 in V2O5 molten salt at 700-1000 ℃. Ceram Int 2017, 43:9041-9046.
[23]
Karabaş M. Production and characterization of Nd and Dy doped lanthanum zirconate-based thermal barrier coatings. Surf Coat Technol 2020, 394:125864.
[24]
Zhang HL, Guo L, Ma Y, et al. Thermal cycling behavior of (Gd0.9Yb0.1)2Zr2O7/8YSZ gradient thermal barrier coatings deposited on Hf-doped NiAl bond coat by EB-PVD. Surf Coat Technol 2014, 258:950-955.
[25]
Bahamirian M, Hadavi SMM, Farvizi M, et al. Thermal durability of YSZ/nanostructured Gd2Zr2O7 TBC undergoing thermal cycling. Oxid Met 2019, 92:401-421.
[26]
Shen ZY, He LM, Xu ZH, et al. LZC/YSZ DCL TBCs by EB-PVD: Microstructure, low thermal conductivity and high thermal cycling life. J Eur Ceram Soc 2019, 39:1443-1450.
[27]
Zhou FF, Wang Y, Cui ZY, et al. Thermal cycling behavior of nanostructured 8YSZ, SZ/8YSZ and 8CSZ/8YSZ thermal barrier coatings fabricated by atmospheric plasma spraying. Ceram Int 2017, 43:4102-4111.
[28]
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.
[29]
Li YM, Meng X, Chen Q, et al. Electronic structure and thermal properties of Sm3+-doped La2Zr2O7: First-principles calculations and experimental study. J Am Ceram Soc 2021, 104:1475-1488.
[30]
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter 1996, 54:11169-11186.
[31]
Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 1996, 6:15-50.
[32]
Perdew JP, Burke K, Wang Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys Rev B Condens Matter 1996, 54:16533-16539.
[33]
Zhao FA, Xiao HY, Bai XM, et al. Effects of Nd doping on the mechanical properties and electronic structures of Gd2Zr2O7: A first-principles-based study. J Mater Sci 2018, 53:16423-16438.
[34]
Feng J, Xiao B, Wan CL, et al. Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7 (Ln = La, Pr, Nd, Sm, Eu and Gd) pyrochlore. Acta Mater 2011, 59:1742-1760.
[35]
Yang L, Wang PY, Zhang CG, et al. Composition-dependent intrinsic defect structures in pyroclore RE2B2O7 (RE = La, Nd, Gd; B = Sn, Hf, Zr). J Am Ceram Soc 2020, 103:645-655.
[36]
Guo L, Li G, Gan ZL. Effects of surface roughness on CMAS corrosion behavior for thermal barrier coating applications. J Adv Ceram 2021, 10:472-481.
[37]
Zhu RB, Zou JP, Mao J, et al. Fabrication and growing kinetics of highly dispersed gadolinium zirconate nanoparticles. Res Appl Mater Sci 2019, 1:45-54.
[38]
Lumpkin GR, Pruneda M, Rios S, et al. Nature of the chemical bond and prediction of radiation tolerance in pyrochlore and defect fluorite compounds. J Solid State Chem 2007, 180:1512-1518.
[39]
Jiang C, Stanek CR, Sickafus KE, et al. First-principles prediction of disordering tendencies in pyrochlore oxides. Phys Rev B 2009, 79:104203.
[40]
Luo F, Li BS, Guo ZC, et al. Ab initio calculation of mechanical and thermodynamic properties of Gd2Zr2O7 pyrochlore. Mater Chem Phys 2020, 243:122565.
[41]
Wang XJ, Xiao HY, Zu XT, et al. Study of cerium solubility in Gd2Zr2O7 by DFT + U calculations. J Nucl Mater 2011, 419:105-111.
[42]
Lu XR, Shu XY, Wang L, et al. Microstructure evolution of rapidly fabricated Gd2-xNdxZr2O7 (0.0 ≤ x ≤ 2.0) by spark plasma sintering. Ceram Int 2018, 44:2458-2462.
[43]
Lu XR, Dong FQ, Song GB, et al. Phase and rietveld refinement of pyrochlore Gd2Zr2O7 used for immobilization of Pu (IV). J Wuhan Univ Technol Mater Sci Ed 2014, 29:233-236.
[44]
Wang YH, Li YH, Liu CG, et al. First-principles study of plutonium and cerium solubility in Gd2Sn2O7 pyrochlore. Nucl Instrum Methods Phys Res Sect B: Beam Interact Mater Atoms 2018, 436:211-216.
[45]
Van de Walle CG, Neugebauer J. First-principles calculations for defects and impurities: Applications to III-nitrides. J Appl Phys 2004, 95:3851-3879.
[46]
Zhang J, Chen X, Deng M, et al. Effects of native defects and cerium impurity on the monoclinic BiVO4 photocatalyst obtained via PBE+U calculations. Phys Chem Chem Phys 2020, 22:25297-25305.
[47]
Wang JH, Yip S, Phillpot SR, et al. Crystal instabilities at finite strain. Phys Rev Lett 1993, 71:4182-4185.
[48]
Wan CL, Pan W, Xu Q, et al. Effect of point defects on the thermal transport properties of(LaxGd1-x)2Zr2O7: Experiment and theoretical model. Phys Rev B 2006, 74:144109.
[49]
Thompson JA, Clyne TW. The effect of heat treatment on the stiffness of zirconia top coats in plasma-sprayed TBCs. Acta Mater 2001, 49:1565-1575.
[50]
Pugh SF. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 1954, 45:823-843.
[51]
Haines J, Léger JM, Bocquillon G. Synthesis and design of superhard materials. Annu Rev Mater Res 2001, 31:1-23.
[52]
Shimamura K, Arima T, Idemitsu K, et al. Thermophysical properties of rare-earth-stabilized zirconia and zirconate pyrochlores as surrogates for actinide-doped zirconia. Int J Thermophys 2007, 28:1074-1084.
[53]
Childress JR, Chien CL, Zhou MY, et al. Lattice softening in nanometer-size iron particles. Phys Rev B 1991, 44:11689-11696.
[54]
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.
[55]
Maloney MJ. Thermal barrier coating systems and materials. United States Patent 6,177,200, Jan. 2001.
[56]
Suresh G, Seenivasan G, Krishnaiah MV, et al. Investigation of the thermal conductivity of selected compounds of gadolinium and lanthanum. J Nucl Mater 1997, 249:259-261.
[57]
Han WD, Li K, Dai J, et al. Structural, mechanical, and thermodynamic properties of newly-designed superhard carbon materials in different crystal structures: A first- principles calculation. Comput Mater Sci 2020, 171:109229.
[58]
Yang J, Feng J, Zhao M, et al. Electronic structure, mechanical properties and anisotropy of thermal conductivity of Y-Si-O-N quaternary crystals. Comput Mater Sci 2015, 109:231-239.
[59]
Chong XY, Jiang YH, Zhou R, et al. Stability, chemical bonding behavior, elastic properties and lattice thermal conductivity of molybdenum and tungsten borides under hydrostatic pressure. Ceram Int 2016, 42:2117-2132.
[60]
Clarke DR. Materials selection guidelines for low thermal conductivity thermal barrier coatings. Surf Coat Technol 2003, 163-164:67-74.
[61]
Kittel C. Interpretation of the thermal conductivity of glasses. Phys Rev 1949, 75:972-974.
[62]
Wan CL, Zhang W, Wang YF, et al. Glass-like thermal conductivity in ytterbium-doped lanthanum zirconate pyrochlore. Acta Mater 2010, 58:6166-6172.
[63]
Li XB. Investigation of cold sprayed NiCoCrAlY bond coating. Adv Mater Res 2009, 79-82:863-866.
[64]
Ul-Hamid A, Dafalla H, Al-Yousef F, et al. Microstructural study of NiCrAlY electrodeposits. Prot Met Phys Chem Surf 2014, 50:679-687.
[65]
Leckie RM, Krämer S, Rühle M, et al. Thermochemical compatibility between alumina and ZrO2-GdO3/2 thermal barrier coatings. Acta Mater 2005, 53:3281-3292.
[66]
Zhao D, An Y, Zhao X, et al. Structure and properties of 8YSZ thermal barrier coatings with different thickness. Surf Technol 2020, 49:276-284.
[67]
Su L, Wu H, Lei X, et al. Effect of thickness of bond coat on the life of TBCs in EB-PVD process. Rare Met Mater Eng 2012, 41:417-420.
[68]
Jin G, Fang YC, Cui XF, et al. Effect of YSZ fibers and carbon nanotubes on bonding strength and thermal cycling lifetime of YSZ-La2Zr2O7 thermal barrier coatings. Surf Coat Technol 2020, 397:125986.
[69]
Guo L, Yan Z, Li ZH, et al. GdPO4 as a novel candidate for thermal barrier coating applications at elevated temperatures. Surf Coat Technol 2018, 349:400-406.
[70]
Liu ZG, Zhang WH, Ouyang JH, et al. Novel double- ceramic-layer (La0.8Eu0.2)2Zr2O7/YSZ thermal barrier coatings deposited by plasma spraying. Ceram Int 2014, 40:11277-11282.
[71]
Karaoglanli AC, Doleker KM, Ozgurluk Y. Interface failure behavior of yttria stabilized zirconia (YSZ), La2Zr2O7, Gd2Zr2O7, YSZ/La2Zr2O7 and YSZ/Gd2Zr2O7 thermal barrier coatings (TBCs) in thermal cyclic exposure. Mater Charact 2020, 159:110072.
Journal of Advanced Ceramics
Pages 454-469
Cite this article:
GUO L, LI B, CHENG Y, et al. Composition optimization, high-temperature stability, and thermal cycling performance of Sc-doped Gd2Zr2O7 thermal barrier coatings: Theoretical and experimental studies. Journal of Advanced Ceramics, 2022, 11(3): 454-469. https://doi.org/10.1007/s40145-021-0549-z

1963

Views

279

Downloads

62

Crossref

59

Web of Science

67

Scopus

12

CSCD

Altmetrics

Received: 28 July 2021
Revised: 29 September 2021
Accepted: 16 October 2021
Published: 19 January 2022
© The Author(s) 2021.

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.

The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

Return