Large-Scale Molecular Dynamics Simulations of Energetic Ni Nanocluster Impact onto the Surface

Abstract

On the atomic scale, Molecular Dynamics (MD) Simulation of Nano Ni cluster impact on Ni (100) substrate surface have been carried out for energies of Ea = 1–5 eV/atom and total energy of ET = 195 eV (the total energy of cluster is ET = nEa, n is the number of cluster atoms) to understand quantitatively the interaction mechanisms between the cluster atoms and the substrate atoms. The many-body Embedded Atom Method (EAM) was used in this simulation. We investigated the maximum substrate temperature Tmax and the time tmax within which this temperature is reached as a function of cluster sizes and the total energy ET. The temperature Tmax is linearly proportional to total cluster energy. For the constant energy per atom and for the cluster size increase, the correlated collisions rapidly transfers energy to the substrate, and the time tmax approached a constant value. For constant total energy the temperature Tmax and the time tmax versus different cluster sizes was studied. We showed that the cluster implantation and sputtering atoms from the surface are affected by the cluster size and total kinetic energy of the clusters. Finally time dependence of the number Ndis of disordered atoms in the substrate was observed.