The Way to Analyse MD Simulation Results of Cluster Ion Bombardment

Molecular Dynamics (MD) is a simulation method commonly employed in scientific research, specifically in the field of solid state physics. In particular, MD is a valuable tool for analysing rapid processes that take place on the surface, such as the stopping and fragmentation of accelerated cluster ions, sputtering of the target material and the formation of crater and rim. These phenomena necessitate the analysis of substantial amounts of data, encompassing the velocity, coordinates, and energies of each atom in the simulation. In this contribution, we propose scalable and automated methods to analyse size of impact crater, rim characteristics, surface deformation and the energy and directions of sputtered particles. To illustrate the efficacy of these methods, we present results obtained during MD simulation of (100) Si crystal surface bombardment with accelerated C 60 molecules.