Molecular dynamics approach for the calculation of the surface loss probabilities of neutral species in argon-methane plasma

Molecular dynamics simulations are carried out for calculating the surface loss probabilities of neutral species from an argon-methane plasma. These probabilities are the sum of the sticking and surface recombination probabilities. This study considers both the formation of reactive and nonreactive volatile species for evaluating recombination probabilities. Results show that stable species are reflected when hydrocarbon film starts growing on the surface. CH3 is mainly lost by surface recombination leading to the formation of volatile products while very little contributes to film growth. C2H has surface loss probability in agreement with the literature. While C2H loss is usually attributed to sticking on the surface, our results show that its main loss process is due to surface recombination.

Automated summary

Molecular dynamics simulations are used to calculate the surface loss probabilities of neutral species in an argon-methane plasma. These probabilities account for both sticking and surface recombination. The study considers the formation of reactive and nonreactive volatile species and finds that stable species are reflected when a hydrocarbon film starts growing on the surface. CH3 is mainly lost through surface recombination, leading to volatile product formation rather than film growth. The surface loss probability of C2H is consistent with previous literature, but our results show that its main loss process is surface recombination rather than sticking.