Molecular dynamics simulations of amorphous hydrogenated carbon under high hydrogen fluxes

Literature Information

Publication Date 2009-08-19
DOI 10.1039/B908389H
Impact Factor 3.676
Authors

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


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Abstract

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.

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Contents list

Front/Back Matter

DOI: 10.1039/C7CP90121F

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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