Linu Malakkal

We develop a theoretical model for thermal conductivity of α-U that combines density functional theory calculations and the coupled electron–phonon Boltzmann transport equation. The model incorporates both electron and phonon contributions to thermal conductivity and achieves good agreement with experimental data over a wide temperature range. The dominant scattering mechanism governing thermal transport in α-U at different temperatures is examined. By including phonon–defect and electron–defect scatterings in the model, we study the effect of point defects including U-vacancy, U-interstitial, and Zr-substitution on the thermal conductivity of α-U. The degradation of anisotropic thermal conductivity due to point defects as a function of defect concentration, defect type, and temperature is reported. This model provides insights into the impact of defects on both phonon and electron thermal transport. It will promote the fundamental understanding of thermal transport in α-U and provide a ground for investigation of coupled electron–phonon transport in metallic materials.

Cerium dioxide (CeO₂) 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 CeO₂. Since CeO₂ films find application in various industries, the dependence of thickness on the in-plane and cross-plane k_L for an infinite CeO₂ thin film was also reported.

SiC is an important multifunctional material with application in electronics and as a structural material. Many investigations of SiC have been done using both classical molecular dynamics and first principles methods. However, they are of limited scope and, in particular, SiC properties at finite temperatures have not been adequately evaluated. The good mechanical, thermal, and chemical properties of SiC such as high stiffness, high hardness, high mechanical strength at high temperature, and high thermal conductivity, make SiC a candidate for various applications in nuclear industries. In this work, we evaluated thermomechanical properties at finite temperatures obtained by LAMMPS code with traditionally used Tersoff potential (TR89 with PRB 41 correction), and the newer GW 2002 (GW02) potential. We compared them with the calculations made using MEAM 1995 (MEAM 95) and with our first principles DFT predictions. It is demonstrated that the thermal expansion and mechanical properties calculated as a function of temperature for classical potentials TR89 and GW02 do not agree well with first principles calculations while better agreement is found for the MEAM95 potential. Classical molecular dynamics calculations made with the use of two earlier potentials under‐predict thermal conductivity by one order of magnitude for the TR89 potential and by more than 30% for the GW02.

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.

In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO[Formula: see text]. Using Python programming language, our group developed qe-nipy-advanced, an interface to QE, which can evaluate the structural and thermo-mechanical properties of materials. We predicted the phonon contribution to thermal conductivity ([Formula: see text] using the Slack model. We performed the calculations within local density approximation (LDA) and generalized gradient approximation (GGA) with the recently proposed version for solids (PBEsol). We employed a Monkhorst-Pack [Formula: see text] k-points mesh in reciprocal space with a plane wave cut-off energy of 150 Ry to obtain the convergence of the structure. We calculated the dynamical matrices of the lattice on a [Formula: see text] mesh. We have predicted the heat capacity, thermal expansion and the phonon contribution to thermal conductivity, as a function of temperature up to 1400[Formula: see text]K, and compared them with the previous work and known experimental results.