Surfaces of materials subject to irradiation will be affected by sputtering, which can be a beneficial effect, like in the coating industry where a material is sputtered and redeposited on to another material to coat it. However, in most cases sputtering is an unwanted side-effect, for instance in nuclear fusion reactors, where the wall material will be degraded. This effect needs to be understood in order to be able to predict its consequences. To understand the sputtering, on an atomistic level, we have thoroughly investigated molybdenum surface sputtering by computational means. Molybdenum was chosen as detailed experimental studies have been carried out on it and it is one candidate material for the diagnostic mirrors in ITER, facing the plasma. In this study, we thoroughly investigate the molybdenum samples of different surface orientations, and their response to low energy argon plasma irradiation, by molecular dynamics simulations. We find both a surface orientation and ion energy specific sputtering yield of the samples, and a very good agreement with the experiments available in the literature. A few different setups were investigated to observe differences as well as to understand the key features affecting the sputtering events. The different simulation setups revealed the optimal one to represent the experimental conditions as well as the mechanisms behind the observed discrepancies between different modelling setups.

受到辐照的材料表面会受到溅射的影响，这可能是有益的效果，例如在涂料工业中，将一种材料溅射并重新沉积到另一种材料上进行涂覆。然而，在大多数情况下，溅射是不希望有的副作用，例如在核聚变反应堆中，壁材料将被降解。需要了解这种影响，以便能够预测其后果。为了了解溅射，在原子水平上，我们已经通过计算手段彻底研究了钼表面溅射。选择钼是因为已对其进行了详细的实验研究，它是ITER中面向等离子体的诊断镜的一种候选材料。在这项研究中，我们彻底调查了不同表面取向的钼样品，分子动力学模拟及其对低能氩等离子体辐照的响应。我们发现样品的表面取向和离子能特定的溅射产率，并且与文献中提供的实验非常吻合。研究了几种不同的设置，以观察差异并了解影响溅射事件的关键特征。不同的仿真设置揭示了一种最佳的方法来代表实验条件以及不同建模设置之间观察到的差异背后的机理。研究了几种不同的设置，以观察差异并了解影响溅射事件的关键特征。不同的仿真设置揭示了一种最佳的方法来代表实验条件以及不同建模设置之间观察到的差异背后的机理。研究了几种不同的设置，以观察差异并了解影响溅射事件的关键特征。不同的仿真设置揭示了一种最佳的方法来代表实验条件以及不同建模设置之间观察到的差异背后的机理。