Multiscale modelling and experimental investigation of radiation effects in oxides and heavy metals

辐射对材料结构的影响是一个非常重要的科学问题，它关系到许多重要的问题。例子包括核反应堆的运行、放射性废物的长期储存和环境影响，但也有利用离子束对材料进行改性或分析的例子，如硅片加工或表面分析中的深度剖析。为了研究辐射如何影响不同的材料，经常使用原子计算机模型。过去，这样的分子动力学模拟模型通常局限于相对较小的系统和成分相当简单的材料。随着高性能计算能力的扩展和用于延长时间尺度的新算法的出现，可以进行更真实的计算机模拟。然而，许多用于延长长度和时间尺度的技术仍在开发过程中，这一建议涉及新算法技术的开发及其在实际材料科学问题上的应用，例如什么是耐辐射材料的问题？或者为什么某些材料对辐射影响的反应方式不同？通过将两个具有不同专业知识的英国小组聚集在一起，对辐射影响进行跨学科调查，并在洛斯阿拉莫斯的世界领先研究实验室之一将他们与不同的小组联系起来，将对这些重要问题有一个坚定的理解。

The way in which radiation affects the structure of materials is a very important scientific question which has bearing on a lot of important problems. Examples include the operation of nuclear reactors, the long term storage and environmental effects of radioactive waste but also examples where ion beams are used to modify or analyse materials, such as in the processing of silicon chips or in depth profiling in surface analysis. To investigate how radiation affects different materials, atomistic computer models are often used. Such molecular dynamics simulation models have often in the past been limited to relatively small systems and for materials of fairly simple composition. With the expansion of high performance computing power and new algorithms for extending time scales much more realistic computer simulations can be carried out. However many of the techniques used to extend length and time scales are still in the process of being developed and this proposal is involved with both the development of new algorithmic techniques and their application to practical materials science problems, such as the question What constitutes a radiation tolerant material? or Why do certain materials react to radiation effects in different ways? .By bringing together two UK groups with different expertise in a cross-disciplinary investigation of radiation effects and linking them with different groups at one of the world's leading research laboratories in Los Alamos, a firm understanding of these important questions will be obtained.