Effects of V doping on the structural and thermodynamic properties of U2Mo: A first-principles study

Uranium-molybdenum (U-Mo) alloys face challenges in reactor applications due to interfacial diffusion with aluminum cladding. Using first-principles calculations, this study investigates how vanadium (V) doping influences U2Mo’s structural and thermodynamic properties. By constructing ternary U-Mo-V models with varying V ratios, we demonstrate that V enhances structural stability and bonding strength via d-f orbital hybridization while reducing ductility. Increasing V content elevates hardness and thermal stability but lowers elastic anisotropy. Thermodynamic analyses reveal systematic trends in Gibbs free energy, thermal expansion coefficients, and heat capacity under high temperatures. These findings provide critical insights into V-doped U2Mo’s performance optimization, offering theoretical guidance for designing advanced nuclear fuels with improved irradiation resistance and thermal management.