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

将 Pu 和 Ce 掺入锆英石等陶瓷基体中的计算研究

• 批准号: 1906051
• 金额: --
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1906051
• 关键词: Computational; studies; incorporation; Pu; Ce

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.

需要解决通过核循环形成的高放射性废物产品的长期储存问题，以允许继续安全使用核能。储存高放射性废物的长期解决方案必须是稳定的，能够承受辐射损害，而不会在结构组成上发生破坏性的变化。各种形式的固体存储设备已经被考虑过，比如玻璃和陶瓷，它们可以固定放射性物质。陶瓷锆石（CaZrTi2O7）几十年来一直是实验研究的焦点，随着时间的推移，它作为潜在核废料形式的候选资格已经发展起来，实验证据表明该系统对放射性衰变的长期损害反应被考虑在内。人们发现，自然生成的锆石含有锕系元素，如铀和钚，它们被取代在阳离子位置上。包括使用DFT和混合DFT的方法，将被用来确定在将钚和铈取代到锆石晶格的不同阳离子位点上时锆石体系的变化。