Modeling the interaction of keV clusters with molecular solids

Abstract

The use of polyatomic (cluster) ion beams for SIMS has proven to be an efficient method for the characterization of solids. Computer simulation programs such as Molecular Dynamics (MD) are often run to gain an insight into the ion-solid interactions that take place under these circumstances; however, for simulations to be able to make accurate predictions, a massive amount of computational resources are required to be at hand. These include several months in simulation time and the use of very large targets, not to mention that a single simulation run is a representation of only a single ion trajectory. Thus, MD simulations are invaluable for gaining insight into ion-solid interactions but are less so for being able to provide information when time constraints are put in place. The work here aims to achieve a prediction model that, when completely functional, will be able to deal with the pressures of the clock. This, we believe, is achievable by employing simpler modeling criteria that are dependant upon aspects of an initial energy deposition profile within the target under irradiation. Copyright © 2010 John Wiley & Sons, Ltd

Molecular dynamics simulation of polymerlike thin films irradiated by fast ions: A comparison between FENE and Lennard-Jones potentials

“…In this respect, there are important gaps that only computer simulations can provide adequate inputs. This includes details of fast (femtosecond) energy transport by secondary electrons using Monte Carlo (MC) simulations [15], or tracking the subsequent dynamics (on a nanosecond time scale) of the atoms set in motion by molecular dynamics (MD) simulations [16][17][18][19][20][21][22][23][24][25][26].…”