Experimental and atomistic study of high speed collisions of gold nanoparticles with a gold substrate: Validation of interatomic potentials

The collision of nanoparticles with surfaces plays an important role in many particle processing technologies. The mechanical properties after collision are described by the atomistic structure of the particles and the surface. By means of molecular dynamics simulations and experiments we evaluate the coefficient of restitution and the critical velocity for the collision of gold nanoparticles with a non-rigid gold substrate. We use different interatomic potentials including a Lennard-Jones potential, a hybrid Lennard-Jones-EAM potential and a ReaxFF potential and compare our simulation results with experiments. Our results show that the ReaxFF potential can most adequately reproduce the experimentally determined critical rebound velocity. The coefficient of restitution is in good agreement with the experiments. Additionally ReaxFF delivers insights into the sticking probability and shows material transfer from particle to substrate and vice versa.