Computational studies of incorporation of Pu and Ce into ceramic matrices such as zirconolite

点击翻译按钮获取中文摘要

Solutions to the long term storage of highly radioactive waste products, formed through the nuclear cycle are required to allow for the continued safe use of nuclear energy. The long-term solution for the storage of highly radioactive waste must be stable and be able to withstand radiation damage, without destructive changes occurring in structural composition. Various forms of solid storage devices have been considered - such as glasses and ceramics which allow for the immobilisation of radioactive materials. The ceramic zirconolite (CaZrTi2O7) has been the focus of experimental research for several decades and its candidacy as a potential nuclear waste-form has developed over time, with experimental evidence of the system's long-term damage response to radioactive decay considered. Naturally occurring zirconolite has been found to contain actinides, such as uranium and plutonium, substituted onto the cationic sites. Methods involving the use of DFT and hybrid DFT, will be employed to determine the changes to the zirconolite system upon substitution of plutonium and cerium onto different cationic sites of the zirconolite lattice.