2022 journal article

Ab initio molecular dynamics investigation of gamma-(U,Zr) structural and thermal properties as a function of temperature and composition


By: A. Aly, B. Beeler n & M. Avramova n

author keywords: AIMD; DFT; Nuclear fuel element; Metallic Fuel; Uranium; U-Zr
Source: Web Of Science
Added: May 23, 2022

Uranium in its metallic form is considered as a fuel for sodium fast reactors due to its higher thermal conductivity and high fissile material density relative to UO 2 fuel. The metal is alloyed with zirconium to increase its stability at high temperatures and increase its solidus temperature . This work uses ab initio molecular dynamics to perform an evaluation of the mechanical and thermophysical properties of the γ -(U,Zr) system at temperatures between 1000 K and 1400 K. Among these properties are the equilibrium volume, bulk modulus , molar heat capacity , heat of formation , and the surface energy. The obtained results are compared to experimental data and previous computational work available in the literature. This is the first study of γ -(U,Zr) utilizing ab initio molecular dynamics, and reduces thermophysical property knowledge gaps that are currently present in the literature.