First-principles study of defects and fission product behavior in uranium diboride

Abstract A Systematic study of defects and incorporation of xenon (Xe) and zirconium (Zr) fission products in uranium diboride (UB 2 ) has been investigated using density functional theory (DFT) calculations as implemented in Quantum ESPRESSO code. The incorporation and solution energies show that both FPs (Xe and Zr) are most stable in U vacancies with Zr being more stable than Xe. A volume expansion is observed as the concentration of Xe increases in the fuel matrix while Zr incorporation leads to a contraction. Bader charge analysis is used to establish the formation of Zr-B ionic/covalent bond due to large electron transfer observed while there is only a weak electronic interaction between Xe and the UB 2 lattice. Finally, using climbing-image nudged elastic band calculation, we found that the energy barrier of U in UB 2 is 0.08 eV higher than B migration energy.