Ab initio study of Cs-containing uranium oxides

We have investigated Cs-containing uranium-oxides using density functional theory (DFT) in order to understand spent nuclear fuel (SNF) in long-term storage conditions. Predicting the chemical arrangement of molecular or crystal structures allows researchers a unique insight into the chemical behavior of many atomic frameworks. Those that have been studied extensively use empirical findings as a form of validation, tweaking and improving on the methodology for close accuracy and efficiency. These improvements are important for work on atomic systems that have yet to have been investigated experimentally due to legitimate safety concerns associated with radioisotopes. DFT is a tool used to investigate the ground state of an atomic system and is utilized in this research. The structure and physicochemical properties of pristine and Cs-containing uranium-oxides are the main focused of the study. There is yet any experimental data that can be used to validate our ongoing experimental results, so this research aims at providing it as well. Validity of both theory and experiment will be confirmed using various characterization methods, such as x-ray diffraction (XRD) or scanning electron microscopy (SEM).