Complex grain boundary behaviour in ZrO2 - Impact of coolant chemistry

反应堆冷却剂的化学性质对反应堆内核燃料包壳材料的整体腐蚀行为有显著影响。通过对腐蚀机理的机械理解，可以显著帮助合金和冷却剂化学成分的有效优化。该项目将结合联合收割机尖端的原子尺度建模方法与有针对性的实验，以推进该领域。在ZrO 2中的复杂的晶界进行调查，以了解其在运输的氢对和氧化的基础Zr金属的作用。冷却剂化学对这些行为的影响将通过使用原子尺度建模技术和实验相结合来研究。其目的是提供一个机制的理解，冷却剂化学对系统的影响：潜在的稳定的非晶结构和影响缺陷的运输。

The reactor coolant chemistry has a significant effect on the overall corrosion behaviour of nuclear fuel cladding materials within a reactor. Efficient optimization of alloys and coolant chemistries can be significantly aided by gaining a mechanistic understanding of the corrosion mechanisms. This project will combine a cutting edge atomic scale modelling methodology with targeted experiments to advance the field. Complex grain boundaries in ZrO2 are to be investigated to understand their role in the transport of hydrogen towards and oxidation of the underlying Zr metal. The coolant chemistry's impact on these behaviours will be studied by using a combination of atomic scale modelling techniques and experiment. The aim will be to provide a mechanistic understanding of the effect that coolant chemistry has on the system: potentially stabilizing the amorphous structure and impacting defect transport.