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Argon Gas Cluster-Ion Beam sources have become widely-used on x-rayphotoelectron spectroscopy (XPS) and secondary ion mass spectrometry (SIMS)instruments in recent years, but there is little reference data on sputteryields in the literature as yet. Total sputter yield reference data is neededin order to plan, and later calibrate the depth scale, of XPS or SIMS depthprofiles. We previously published a semi-empirical Threshold equation forestimating cluster total sputter yield from the energy-per-atom of the clusterand the effective monatomic sputter threshold of the material. This has alreadybeen shown to agree extremely well with sputter yield measurements on a rangeof organic and inorganic materials for clusters of around a thousand atoms.Here we use the molecular dynamics (MD) approach to explore a wider range ofenergy and cluster size than is easy to do experimentally to high precision. Wehave performed MD simulations using the Large-scale Atomic/Molecular MassivelyParallel Simulator (LAMMPS) parallel MD code on high-performance computer (HPC)systems at Cincinnati and Newcastle. We performed 1,150 simulations ofindividual collisions with a silicon (100) surface as an archetypal inorganicsubstrate, for cluster sizes between 30 and 3,000 argon atoms and energies inthe range 5 to 40eV per atom. This corresponds to the most important regime forexperimental cluster depth-profiling in SIMS and XPS. Our MD results show adependence on cluster size as well as energy-per-atom. Using the exponentpreviously suggested by Paruch et al, we modified the Threshold model equationpublished previously to take this into account. The modified Threshold equationfits all our MD results extremely well, building on its success in fittingexperimental sputter yield measurements.

Argon Cluster-Ion Sputter Yield: Molecular Dynamics Simulations on Silicon and an Equation for Estimating Total Sputter Yield