Computational design of high-entropy rare earth aluminum garnets for advanced thermal and environmental barrier coatings

Hao, Shiqiang; Oleksak, Richard P.; Doğan, Ömer N.; Gao, Michael C.

doi:10.1103/physrevmaterials.8.103604

Computational design of high-entropy rare earth aluminum garnets for advanced thermal and environmental barrier coatings

Journal Article · Tue Oct 08 00:00:00 EDT 2024 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.8.103604· OSTI ID:2570539

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National Energy Technology Laboratory (NETL), Albany, OR (United States); NETL Support Contractor, Albany, OR (United States)
National Energy Technology Laboratory (NETL), Albany, OR (United States)

To enhance the protection of Ni-based superalloys in gas turbine engines’ high-temperature environments, it’s crucial to develop advanced thermal/environmental barrier coating (T/EBC) materials with a balanced combination of thermal and mechanical properties. This optimization is essential to safeguard against chemical and thermal challenges. Here, in this study, we harness the power of density functional theory (DFT) in conjunction with combinatorial chemistry methodologies to engineer high-performance high-entropy rare earth disilicates of the RE₃Al₅O₁₂ family (where RE denotes Y, Gd, Er, and Yb). These materials are meticulously designed to exhibit superior phase stability, a targeted coefficient of thermal expansion (CTE), low lattice thermal conductivity, and robust mechanical properties. The determination of CTE values is accomplished through phonon calculations at various volume settings within the quasi-harmonic approximation, while lattice thermal conductivities are rigorously assessed employing the Debye-Callaway model, accounting for three distinct phonon processes. Our findings highlight the remarkable attributes of the solid solution (Y_1/4Gd_1/4Er_1/4Yb_1/4)₃Al₅O₁₂, which displays a reduction in lattice thermal conductivity compared to its individual constituents while maintaining a favorable range of CTE values. The novel T/EBC material, distinguished by their multifaceted functionalities, are poised to use in substantial enhancements in the performance of engines.

View Accepted Manuscript (DOE)

Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2570539

Alternate ID(s):: OSTI ID: 2473843

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (28)

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Physical properties of a Y3Al5012 melt Fratello, V. J.; Brandle, C. D. Journal of Crystal Growth, Vol. 128, Issue 1-4 https://doi.org/10.1016/S0022-0248(07)80087-X	journal	March 1993
The alloy theoretic automated toolkit: A user guide van de Walle, A.; Asta, M.; Ceder, G. Calphad, Vol. 26, Issue 4 https://doi.org/10.1016/S0364-5916(02)80006-2	journal	December 2002
Computational Design of High-Entropy Rare Earth Disilicates as Next-Generation Thermal/Environmental Barrier Coatings Hao, Shiqiang; Oleksak, Richard P.; Doğan, Ömer N. Acta Materialia, Vol. 258 https://doi.org/10.1016/j.actamat.2023.119225	journal	October 2023
Effects of Yb and Sc co-doping on the thermal properties and CMAS corrosion of garnet-type (Y3-xYbx)(Al5-xScx)O12 ceramics Li, Yingxin; Qian, Wei; Hua, Yinqun Ceramics International, Vol. 49, Issue 5 https://doi.org/10.1016/j.ceramint.2022.10.285	journal	March 2023
Modeling hardness of polycrystalline materials and bulk metallic glasses Chen, Xing-Qiu; Niu, Haiyang; Li, Dianzhong Intermetallics, Vol. 19, Issue 9 https://doi.org/10.1016/j.intermet.2011.03.026	journal	September 2011
High entropy (Y1/5Ho1/5Er1/5Yb1/5Lu1/5)3Al5O12 with low thermal conductivity and high thermal stability Liao, Wei; Tan, Yongqiang; Teng, Zhen Journal of Alloys and Compounds, Vol. 949 https://doi.org/10.1016/j.jallcom.2023.169736	journal	July 2023
Crystal structure, mechanical and thermal properties of Yb4Al2O9: A combination of experimental and theoretical investigations Xiang, Huimin; Feng, Zhihai; Li, Zhongping Journal of the European Ceramic Society, Vol. 37, Issue 6 https://doi.org/10.1016/j.jeurceramsoc.2017.02.016	journal	June 2017
A review on environmental barrier coatings: History, current state of the art and future developments Tejero-Martin, Daniel; Bennett, Chris; Hussain, Tanvir Journal of the European Ceramic Society, Vol. 41, Issue 3 https://doi.org/10.1016/j.jeurceramsoc.2020.10.057	journal	March 2021
Achieving strong microwave absorption capability and wide absorption bandwidth through a combination of high entropy rare earth silicide carbides/rare earth oxides Chen, Heng; Zhao, Biao; Zhao, Zifan Journal of Materials Science & Technology, Vol. 47 https://doi.org/10.1016/j.jmst.2020.02.015	journal	June 2020
Lattice dynamics and thermodynamic properties of Y3Al5O12 (YAG) Poulos, Markos; Giaremis, Stefanos; Kioseoglou, Joseph Journal of Physics and Chemistry of Solids, Vol. 162 https://doi.org/10.1016/j.jpcs.2021.110512	journal	March 2022
Crystal chemistry of rare-earth containing garnets: Prospects for high configurational entropy Sickafus, Kurt E.; Melcher, Charles L.; Flynn-Hepford, Matthew I. Journal of Solid State Chemistry, Vol. 310 https://doi.org/10.1016/j.jssc.2022.122997	journal	June 2022
Towards multifunctional thermal environmental barrier coatings (TEBCs) based on rare-earth pyrosilicate solid-solution ceramics Turcer, Laura R.; Padture, Nitin P. Scripta Materialia, Vol. 154 https://doi.org/10.1016/j.scriptamat.2018.05.032	journal	September 2018
Computational Prediction of High Thermoelectric Performance in Hole Doped Layered GeSe Hao, Shiqiang; Shi, Fengyuan; Dravid, Vinayak P. Chemistry of Materials, Vol. 28, Issue 9 https://doi.org/10.1021/acs.chemmater.6b01164	journal	April 2016
Design Strategy for High-Performance Thermoelectric Materials: The Prediction of Electron-Doped KZrCuSe ₃ Hao, Shiqiang; Ward, Logan; Luo, Zhongzhen Chemistry of Materials, Vol. 31, Issue 8 https://doi.org/10.1021/acs.chemmater.9b00840	journal	March 2019
Structure of YAG Crystals Doped/Substituted with Erbium and Ytterbium Dobrzycki, Łukasz; Bulska, Ewa; Pawlak, Dorota Anna Inorganic Chemistry, Vol. 43, Issue 24 https://doi.org/10.1021/ic049920z	journal	October 2004
Advanced structural ceramics in aerospace propulsion Padture, Nitin P. Nature Materials, Vol. 15, Issue 8 https://doi.org/10.1038/nmat4687	journal	July 2016
Computational strategies for design and discovery of nanostructured thermoelectrics Hao, Shiqiang; Dravid, Vinayak P.; Kanatzidis, Mercouri G. npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0197-9	journal	May 2019
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method Tian, Zhiting; Esfarjani, Keivan; Chen, Gang Physical Review B, Vol. 86, Issue 23 https://doi.org/10.1103/PhysRevB.86.235304	journal	December 2012
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review Letters, Vol. 113, Issue 18 https://doi.org/10.1103/PhysRevLett.113.185501	journal	October 2014
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
A prediction of the thermodynamic, thermophysical, and mechanical properties of CrTaO₄ from first principles Hao, Shiqiang; Hong, Qi‐Jun; Gao, Michael C. Journal of the American Ceramic Society, Vol. 106, Issue 12 https://doi.org/10.1111/jace.19390	journal	August 2023
Thermal properties of a prospective thermal barrier material: Yb ₃ Al ₅ O ₁₂ Wang, Xiaofei; Xiang, Huimin; Sun, Xin Journal of Materials Research, Vol. 29, Issue 22 https://doi.org/10.1557/jmr.2014.319	journal	November 2014
Thermal Stress Analysis of Environmental Barrier Coatings Considering Interfacial Roughness Fang, Guangwu; Ren, Jiacheng; Shi, Jian Coatings, Vol. 10, Issue 10 https://doi.org/10.3390/coatings10100947	journal	September 2020
A Promising High-Entropy Thermal Barrier Material with the Formula (Y0.2Dy0.2Ho0.2Er0.2Yb0.2)3Al5O12 Li, Zhanqiang; Zheng, Junfeng; Zhang, Wenjuan Materials, Vol. 15, Issue 22 https://doi.org/10.3390/ma15228079	journal	November 2022

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