Low-cost thermal/environmental barrier coatings: A first-principles study

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

doi:10.1016/j.commatsci.2023.112541

Low-cost thermal/environmental barrier coatings: A first-principles study

Journal Article · Mon Oct 02 00:00:00 EDT 2023 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2023.112541· OSTI ID:2281720

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

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

Development of low-cost advanced thermal/environmental barrier coating (T/EBC) materials with acceptable thermal and mechanical properties is essential for safeguarding ceramic composites substrate against thermal and chemical degradation, thereby enhancing the efficiency of components in the high-temperature section of gas turbine engines. To this end, here we employed density functional theory-based approaches to predict the thermodynamic, mechanical, and thermal properties of rare earth disilicates based on abundant rare earth elements, namely La₂Si₂O₇ and Ce₂Si₂O₇, as potential alternatives to the current-state-of-the-art ytterbium disilicate EBCs that uses expensive and scarce element Yb. The present study predicts that G-phase Ce₂Si₂O₇ has an ultralow thermal conductivity (0.26 W/m/K at 1500 K) and the apparent bulk coefficient of thermal expansion (ABCTE) (≈6.9x10^-6 K^-1) slightly higher than SiC, demonstrating great potential as low-cost high-performance T/EBC. However, La₂Si₂O₇ and Ce₂Si₂O₇ undergo an A- to G-phase polymorphic transition at around 1470 K, resulting in significant changes to crystal structure and lattice parameters, and accordingly CTE and lattice thermal conductivity.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2281720

Report Number(s):: DOE/NETL--2023/3920

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 230; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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