2024/10/22 by Tijo Vazhappilly, Arup Kumar Pathak · 1 citation
Chemistry · Engineering · Materials Science · #Nuclear Materials and Properties #Nuclear reactor physics and engineering #Radioactive element chemistry and processing
paper · doi:10.1080/00295639.2024.2407699
crossref issued 2024/10/22 · crossref published 2024/10/22 · crossref published-online 2024/10/22 · openalex publication_date 2024/10/22 · crossref created 2024/10/22 · crossref deposited 2025/04/22 · crossref published-print 2025/06/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31 · crossref indexed 2026/07/31
Uranium-zirconium (U-Zr) alloy fuels have been taken into consideration for fast reactors because of their superior reactor safety, high uranium (U) density, and excellent thermal conductivity. In this paper, the structural and mechanical properties of metallic U and U-Zr alloy fuels are calculated at the atomic level by density functional theory–based calculations with Hubbard U (density functional theory + U) corrections. Several structure-property relations, such as lattice volume, bulk modulus, Young’s modulus, shear modulus, electronic density of states, etc. are calculated for U metal and U-Zr alloy fuels. In addition, the Zr content in metallic U fuel is adjusted from roughly 5 at. % to 15 at. % in order to determine how the Zr content affects the characteristics of U-Zr fuel material. A linear relationship between the volume and Zr concentrations is observed. The concentration of Zr in the fuel affects the mechanical characteristics of U-Zr alloy fuel. It is also observed that the electronic structure of the α-U phase is not changed significantly in the presence of Zr. Our computations provide insight into how U-Zr alloy fuels behave in reactor conditions.