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

需要解决长期储存通过核循环形成的高放射性废物的问题，以允许继续安全使用核能。储存高放射性废物的长期解决办法必须是稳定的，能够承受辐射损害，结构组成不会发生破坏性变化。各种形式的固体储存装置已经被考虑过，例如允许固定放射性物质的玻璃和陶瓷。陶瓷锆英石（CaZrTi2O7）几十年来一直是实验研究的焦点，随着时间的推移，其作为潜在核废物形式的候选资格已经发展，并考虑了系统对放射性衰变的长期损伤反应的实验证据。天然存在的锆英石已被发现含有锕系元素，如铀和钚，取代到阳离子位点。涉及使用DFT和混合DFT的方法，将被用来确定钚和铈的锆沸石晶格的不同阳离子位点上的取代后的锆沸石系统的变化。

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.