Abstract
The calculated electron density of states of ThN at the Fermi energy is low, which is in agreement with a very low electronic heat capacity coefficient measured experimentally. Therefore, it has been claimed that the electronic thermal conductivity of ThN should be low. However, the total thermal conductivity as measured recently is high. We used Quantum Espresso and EPW codes based on density-functional theory to evaluate the electron density of states, the electronic heat capacity coefficient, and electronic heat conductivity. We confirmed that the calculated electronic heat capacity coefficient was low due to the evaluated low electron density of states of ThN at the Fermi energy while the calculated electronic thermal conductivity of ThN was found to be high. However, the method of evaluating the remaining contribution from phonons is still disputed. The calculated lattice thermal conductivity of ThN is over-predicted unless a large smearing is applied in phono3py code. ShengBTE calculations predict that the lattice thermal conductivity of a pure single crystal may be one order of magnitude higher than the currently measured relatively low conductivity (~20 Wm−1K−1) at room temperature.
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Acknowledgments
The authors acknowledge access to high-performance supercomputers at Alliance Canada (CalculQuebec, Sharcnet, and WestGrid).
Free access to Quantum Espresso, EPW, ShengBTE, phonopy, phono3py codes with technical support is acknowledged. The very helpful e-mail comments by the developers of phonopy and phono3py (A. Togo) and ShengTE (J. Carrete and A. Karttunen) are also acknowledged.
The author acknowledges a constructive discussion with Dr. S. Poncé and a very helpful 2021 EPW workshop.
This work was supported by a Discovery grant from the National Sciences and Engineering Research Council of Canada.
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Szpunar, B. (2024). ThN’s Lattice-Assisted Thermal Conductivity Revisited. In: Liu, J., Jiao, Y. (eds) Proceedings of the 2023 Water Reactor Fuel Performance Meeting. WRFPM 2023. Springer Proceedings in Physics, vol 299. Springer, Singapore. https://doi.org/10.1007/978-981-99-7157-2_13
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DOI: https://doi.org/10.1007/978-981-99-7157-2_13
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