High Pressure and Temperature Dependence of the Structural, Electronic, Thermal and Transport Properties of U3Si2: Computational Insights

Abstract

Due to its advantageous thermophysical qualities, U3Si2 piques the interest of the nuclear industry as an accident‐tolerant fuel to replace uranium dioxide (UO2). Herein, the structural, electrical, thermodynamic, and transport features of the U3Si2 compound are investigated using the full‐potential linearized augmented plane wave approach within the density functional theory, and within the generalized gradient approximation related to spin orbit and Hubbard. The ground statistic parameters that are estimated, such as the lattice constants and bulk moduli, are qualitatively consistent with previous experimental and theoretical evidence. The density of states analysis reveals that U3Si2 is a metal complex. In addition, the macroscopic thermal effects of U3Si2 are calculated using the quasi‐harmonic Debye model, which includes lattice vibrations. Experimental and theoretical findings are compared with the calculated variations in volume, heat capacity, entropy, and Debye temperature as a function of temperature in the range of 0–1500 K. Some thermal properties are projected to be pressure dependent in the range of 0–20 GPa. In the temperature range of 0–1500 K, the semiclassical Boltzmann transport equation is utilized to estimate electron transport parameters such as the Seebeck coefficient, thermal and electrical conductivity.