Complex grain boundary behaviour in ZrO2 - Impact of coolant chemistry

反应堆冷却剂化学成分对反应堆内核燃料包壳材料的整体腐蚀行为有重要影响。通过从机理上了解腐蚀机理，可以有效地优化合金和冷却液化学成分。该项目将结合先进的原子尺度建模方法和有针对性的实验来推动该领域的发展。需要研究氧化锆中复杂的晶界，以了解它们在氢向下层金属的输送和氧化中的作用。冷却剂化学对这些行为的影响将通过原子尺度模拟技术和实验相结合的方法来研究。其目的是从机理上理解冷却剂化学对系统的影响：潜在地稳定非晶态结构和影响缺陷传输。

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.