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Cerium dioxide (CeO 2 ) is a surrogate material for traditional nuclear fuels and an essential material for a wide variety of industrial applications both in its bulk and nanometer length scale. Despite this fact, the underlying physics of thermal conductivity ( k L ), a crucial design parameter in industrial applications, has not received enough attention. In this article, a systematic investigation of the phonon transport properties was performed using ab initio calculations unified with the Boltzmann transport equation. An extensive examination of the phonon mode contribution, available three-phonon scattering phase space, mode Grüneisen parameter and mean free path (MFP) distributions were also conducted. To further augment theoretical predictions of the k L , measurements were made on specimens prepared by spark plasma sintering using the laser flash technique. Since the sample porosity plays a vital role in the value of measured k L , the effect of porosity on k L by molecular dynamics (MD) simulations were investigated. Finally, we also determined the nanostructuring effect on the thermal properties of CeO 2 . Since CeO 2 films find application in various industries, the dependence of thickness on the in-plane and cross-plane k L for an infinite CeO 2 thin film was also reported.

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The understanding of the radial distribution of temperature in a fuel pellet, under normal operation and accident conditions, is important for a safe operation of a nuclear reactor. Therefore, in this study, we have solved the steady-state heat conduction equation, to analyze the temperature profiles of a 12 mm diameter cylindrical dispersed nuclear fuels of U3O8-Al, U3Si2-Al, and UN-Al operating at 597 °C. Moreover, we have also derived the thermal conductivity correlations as a function of temperature for U3Si2, uranium mononitride (UN), and Al. To evaluate the thermal conductivity correlations of U3Si2, UN, and Al, we have used density functional theory (DFT) as incorporated in the Quantum ESPRESSO (QE) along with other codes such as Phonopy, ShengBTE, EPW (electron-phonon coupling adopting Wannier functions), and BoltzTraP (Boltzmann transport properties). However, for U3O8, we utilized the thermal conductivity correlation proposed by Pillai et al. Furthermore, the effective thermal conductivity of dispersed fuels with 5, 10, 15, 30, and 50 vol %, respectively of dispersed fuel particle densities over the temperature range of 27–627 °C was evaluated by Bruggman model. Additionally, the temperature profiles and temperature gradient profiles of the dispersed fuels were evaluated by solving the steady-state heat conduction equation by using Maple code. This study not only predicts a reduction in the centerline temperature and temperature gradient in dispersed fuels but also reveals the maximum concentration of fissile material (U3O8, U3Si2, and UN) that can be incorporated in the Al matrix without the centerline melting. Furthermore, these predictions enable the experimental scientists in selecting an appropriate dispersion fuel with a lower risk of fuel melting and fuel cracking.