Computational Design of High-Entropy Rare Earth Disilicates as Next-Generation Thermal/Environmental Barrier Coatings

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

doi:10.1016/j.actamat.2023.119225

Computational Design of High-Entropy Rare Earth Disilicates as Next-Generation Thermal/Environmental Barrier Coatings

Journal Article · Sun Aug 06 00:00:00 EDT 2023 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2023.119225· OSTI ID:1997975

^[1]; ^[2]; Doğan, Ömer N. ^[2]; Gao, Michael C. ^[2]

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

Development of advanced thermal/environmental barrier coating (T/EBC) materials possessing balanced thermal-mechanical properties is crucial to protect SiC-based ceramic composites from chemical and thermal attack for better performance of components in the hot section of gas turbine engines. In this work we utilize density functional theory (DFT) together with combinatorial chemistry methodology to design high-performance high-entropy rare earth disilicates (β-RE₂Si₂O₇ (RE=Yb, Y, Er, Lu, La, Ce,)) for enhanced phase stability, desired coefficient of thermal expansion (CTE), low lattice thermal conductivity and good mechanical properties. The CTE are determined by phonon calculations at different volumes within the quasi-harmonic approximation. The lattice thermal conductivities are evaluated by the Debye-Callaway model considering three phonon processes. We show that the solid solution of YYbSi2O7 exhibit lowered lattice thermal conductivity than pure cases and a good range of CTE. We also present good EBC candidate materials of Er_1/4Lu_1/4Y_3/4Yb_3/4Si₂O₇ and Er_1/2Lu_1/2Y_1/2Yb_1/2Si₂O₇ with very low lattice thermal conductivity < 0.23 W/m/K at 1500 K and a good match of average CTE (5.1 - 5.2 x 10^-6 K^-1) with SiC without compromising mechanical properties. These new EBC with outstanding multi-functional properties are believed to enable significant increases in the performance of protective components in gas turbines. This work also illustrates an efficient and reliable computational framework in accelerating the design of next-generation T/EBC.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE Office of Fossil Energy (FE); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1997975

Alternate ID(s):: OSTI ID: 2007306
OSTI ID: 1995038

Report Number(s):: DOE/NETL--2023/3897

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: N/A Vol. 258; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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