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Molecular dynamics simulations are often used to study sputtering and thinfilm growth. Compressive stresses in these thin films are generally assumed tobe caused by a combination of forward sputtered (peened) built-in particles andentrapped working gas atoms. While the former are assumed to hold a predominantrole, the effect of the latter on the interaction dynamics as well as thin filmproperties are scarcely clarified (concurrent or causative). The inherentoverlay of the ion bombardment induced processes render an isolation of theircontribution impracticable. In this work, this issue is addressed by comparingthe results of two case studies on the sputter deposition of Al thin films inAr working gas. In the first run Ar atoms are fully retained. In the second runthey are artificially neglected, as implanted Ar atoms are assumed to outgasanyhow and not alter the ongoing dynamics significantly. Both case studies havein common that the consecutive impingement of 100 particles (i.e., Ar$^+$ ions,Al atoms) onto Al(001) surfaces for ion energies in the range of 3 eV to 300 eVas well as Al/Ar$^+$ flux ratios from 0 to 1 are considered. The surfaceinteractions are simulated by means of hybrid reactive moleculardynamics/force-biased Monte Carlo simulations and characterized in terms ofmass density, Ar concentration, biaxial stress, shear stress, ring statisticalconnectivity profile, Ar gas porosity, Al vacancy density, androot-mean-squared roughness. Ultimately, implanted Ar atoms are found to formsubnanometer sized eventually outgassing clusters for ion energies exceeding100 eV. They fundamentally govern a variety of surface processes (e.g., forwardsputtering/peening) and surface properties (e.g., compressive stresses) in theconsidered operating regime.

Molecular Dynamics Study on the Role of Ar Ions in the Sputter Deposition of Al Thin Films