Investigation of phonon properties and thermal behavior of UO2 crystal using density-functional theory

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SHEYKHI S.; Payami Shabestar m.

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Journal: Iranian Journal of Physics Research Year:2020 | Volume:20 | Issue:1 Page(s): 65-72

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Title

Investigation of phonon properties and thermal behavior of UO2 crystal using density-functional theory

Author(s)

SHEYKHI S. | Payami Shabestar m. | Issue Writer Certificate

Keywords

uranium dioxideQ1

phononQ1

phonon scattering rateQ1

phonon mean free pathQ1

Boltzmann transport equationQ1

Abstract

Understanding thermal behavior and processes underlying the heat transport of UO2 nuclear fuel in nuclear reactor plays a key role in predicting the efficiency of the fuel. If the heat transport, which is an important parameter in temperature distribution of the fuel, does not occur properly, the continuous increase of temperature would lead to the melting of the fuel and therefore, environmental hazards. In this work, by using a non-spin-polarized calculation for the simple description of the paramagnetic state and ignoring the Hubbard correction, the thermal properties and phonon properties of bulk UO2 are calculated. These calculations are based on the density-functional theory (DFT) and density-functional perturbation theory (DFPT). To determine the lattice-vibration properties by the finite-displacement method, we have calculated the second-order and third-order force constants based on which such quantities as constant-volume specific heat, Gruneisen parameter, three-phonon scattering rate, scattering rate due to different levels of isotopic enrichment, and cumulative thermal conductivity are calculated. The results of the calculated specific heat based on the harmonic approximation show a good agreement with the experimental values, specifically for temperatures lower than 400 Kelvin. The results obtained for three-phonon scattering rate reveal that the scattering rate increases with temperature, thereby leading to the decrease of thermal conductivity. The results related to different levels of isotopic enrichments do not show any sensible changes in the scattering rates.

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APA: Copy

SHEYKHI, S., & Payami Shabestar, m.. (2020). Investigation of phonon properties and thermal behavior of UO2 crystal using density-functional theory. IRANIAN JOURNAL OF PHYSICS RESEARCH, 20(1 ), 65-72. SID. https://sid.ir/paper/1696/en

Vancouver: Copy

SHEYKHI S., Payami Shabestar m.. Investigation of phonon properties and thermal behavior of UO2 crystal using density-functional theory. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2020;20(1 ):65-72. Available from: https://sid.ir/paper/1696/en

IEEE: Copy

S. SHEYKHI, and m. Payami Shabestar, “Investigation of phonon properties and thermal behavior of UO2 crystal using density-functional theory,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 20, no. 1 , pp. 65–72, 2020, [Online]. Available: https://sid.ir/paper/1696/en

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