Up to now, the role of particle sizes on the impact behavior of ceramic particles in aerosol deposition not yet fully understood. Hence, with the aim to supply a more general understanding, modeling series of low strain rate compression and high-speed impact were performed by molecular dynamics on single-crystalline particles in sizes of 10-300 nm that are tuned to match mechanical properties of TiO₂-anatase. The modeling results reveal that particles with original diameter of 25-75 nm exhibit three different impact behaviors that could be distinguished as (i) rebounding, (ii) bonding and (iii) fragmentation, depending on their initial impact velocity. In contrast, particles larger than 75 nm do not exhibit the bonding behavior. Detailed stress and strain field distributions reveal that combination of “localized inelastic deformation” along the slip systems and “shear localization” cause bonding of the small and large particles to the substrate. The analyses of associated temperature rise by the inelastic deformation revealed that heat diffusion at these small scales depend on size. Whereas small particles could reach a rather homogeneous temperature distribution, the evolved heat in the larger ones keeps rather localized to areas of highest deformation and may support deformation and the formation of dense layers in aerosol deposition.

迄今为止，粒径对气溶胶沉积中陶瓷粒子冲击行为的作用尚不完全清楚。因此，为了提供更一般的理解，通过分子动力学对尺寸为10-300 nm的单晶颗粒进行了一系列的低应变速率压缩和高速冲击的建模系列，这些单晶颗粒已调整为与TiO的机械性能匹配₂-锐钛矿。建模结果表明，原始直径为25-75 nm的粒子表现出三种不同的撞击行为，根据其初始撞击速度，它们可以区分为（i）反弹，（ii）结合和（iii）碎裂。相比之下，大于75 nm的颗粒则不显示键合行为。详细的应力和应变场分布表明，沿着滑移系统的“局部无弹性变形”和“剪切局部化”的组合会导致大小颗粒与基底的粘结。非弹性变形引起的相关温度升高的分析表明，在这些小尺度上的热扩散取决于尺寸。小颗粒可能会达到相当均匀的温度分布，