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Molecular dynamics simulations of amorphous hydrogenated carbon under high hydrogen fluxes

2009; Royal Society of Chemistry; Volume: 11; Issue: 42 Linguagem: Inglês

10.1039/b908389h

1463-9084

E. D. de Rooij, U. von Toussaint, Aart W. Kleyn, W. J. Goedheer,

Ion-surface interactions and analysis

We study the flux dependence of the carbon erosion yield and the hydrogen enrichment of the surface in the high flux regime at 1028 ions per m2 s and higher by using molecular dynamics (MD). We simulate an amorphous hydrogenated carbon sample exposed to high flux hydrogen bombardment with a hydrogen energy of 10 eV at surface temperatures of 700 and 1000 K. As interaction potential the reactive empirical bond order potential of Brenner–Beardmore is taken and energy dissipation is simulated with the Berendsen thermostat. The simulation results show that the carbon erosion yield is higher for higher sample temperatures but does not show a strong dependence on the hydrogen flux. Hence, the hydrogen enrichment in the upper surface layer observed in the simulations most likely does not contribute to the erosion yield reduction in the experiments. Furthermore, the composition of the eroded material shows a slight increase in CH, C2H and C2H2 for higher fluxes, whereas species with more hydrogen, C atoms and C2 are decreased. However, the H : C ratio in the eroded material shows no flux dependence.