Enhancing the accuracy and generality of the Debye–Grüneisen Model: Optimizing the volume dependence for accurate predictions across varied compositions

Wang, Yi; Tan, Xingru; San, Saro; Hu, Shanshan; Gao, Michael C.

doi:10.1016/j.mtla.2024.102299

Enhancing the accuracy and generality of the Debye–Grüneisen Model: Optimizing the volume dependence for accurate predictions across varied compositions

Journal Article · Wed Nov 27 00:00:00 EST 2024 · Materialia

DOI:https://doi.org/10.1016/j.mtla.2024.102299· OSTI ID:2998575

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National Energy Technology Lab. (NETL), Albany, OR (United States); National Energy Technology Lab. (NETL) Support Contractor, Albany, OR (United States)
West Virginia Univ., Morgantown, WV (United States)
National Energy Technology Lab. (NETL), Albany, OR (United States)

In this work, we have introduced an optimized Debye-Grüneisen model that revolutionizes the determination of the Debye temperature and Grüneisen parameters. Unlike conventional methods, our model requires only the 0 K energy volume data for a material as input, eliminating the need to determine the bulk modulus and its pressure derivative, which often pose challenges due to numerical uncertainties. This unique feature sets our model apart from existing approaches and streamlines the process, enabling accurate predictions of thermal expansion behavior across various materials. To demonstrate its effectiveness, we showcase its excellent agreement with measured coefficients of thermal expansion (CTE) for the nickel-cobalt-chromium-aluminum-yttrium (Ni-Co-Cr-Al-Y) bond-coating system. Additionally, we apply our approach by conducting a high-throughput search for potential bond-coating materials among 90,000 compositions within the aluminum-cobalt-chromium-iron-nickel (Al-Co-Cr-Fe-Ni) system. From this extensive search, four compositions are synthesized, and the measured CTE values agree very well with theoretical predictions, hence validating our approach. In conclusion, the current optimized Debye-Grüneisen model combined with Density Functional Theory (DFT)-based thermodynamic database enables reliable and efficient high-throughput calculations of CTE of of a material without expensive phonon calculations.

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:: EE0010214

OSTI ID:: 2998575

Alternate ID(s):: OSTI ID: 2479972

Journal Information:: Materialia, Journal Name: Materialia Vol. 38; ISSN 2589-1529

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

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Bond coating materials
Coefficient of thermal expansion
Debye temperature
Debye-Grüneisen model
Density functional theory
Grüneisen parameters

Enhancing the accuracy and generality of the Debye–Grüneisen Model: Optimizing the volume dependence for accurate predictions across varied compositions

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