Energetics of gaseous and volatile fission products in molten U–10Zr alloy: A density functional theory study

Abstract Gaseous and volatile fission products have a number of adverse effects on the safety and efficiency of the U–10Zr alloy fuel. The theoretical calculations were applied to investigate the energetics related to the formation, nucleation, and degassing of gaseous and volatile fission products (Kr, Xe and I) in molten U–10Zr alloy. The molecular dynamics (MD) simulations were applied to generate equilibrium configurations. The density functional theory (DFT) calculations were used to build atomistic models including molten U–10Zr alloy as well as its fission products substituted systems. The vacancy formation in liquid U–10Zr alloy were studied using DFT calculations, with average Gibbs free formation energies at 8.266 and 6.333 eV for U- and Zr-vacancies, respectively. And the interaction energies were −1.911 eV, −2.390 eV, and −1.826 eV for the I–I, Xe–Xe, and Kr–Kr interaction in lattice when two of the adjacent uranium atoms were substituted by gaseous atoms. So it could be concluded that the interaction between I, Kr, and Xe in lattice is powerful than the interaction between these two atoms and the other lattice atoms in U–10Zr.