Isotope Dependence of Chemical Erosion of Carbon

Journal Article · Fri Jan 01 00:00:00 EST 2010 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2010.03.012· OSTI ID:983137

Reinhold, Carlos O ^[1]; Krstic, Predrag S ^[1]; Stuart, S. J. ^[2]; Zhang, Hengda ^[1]; Harris, Peter R ^[1]; Meyer, Fred W ^[1]

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1. ORNL
2. Clemson University

We study the chemical erosion of hydrogen-supersaturated carbon due to bombardment by hydrogen isotopes H, D, and T at energies of 1 30 eV using classical molecular dynamics simulations. The chemical structure at the hydrogen-saturated interface (the distribution of terminal hydrocarbon moieties, in particular) shows a weak dependence on the mass of the impinging atoms. However the sputtering yields increase considerably with increasing projectile mass. We analyze the threshold energies of chemical sputtering reaction channels and show that they are nearly mass independent, as expected from elementary bond-breaking chemical reactions involving hydrocarbons. Chemical sputtering yields for D impact are compared with new experimental data. Good agreement is found for small hydrocarbons but the simulations overestimate the production of large hydrocarbons for energies larger than 15 eV. We present a thorough analysis of the dependence of our simulations on the parameters of the bombardment schemes and discuss open questions and possible avenues for development.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 983137
• Journal Information: Journal of Nuclear Materials, Vol. 401, Issue 1-3; ISSN 0022-3115
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBON
DECOMPOSITION
EROSION
CHEMICAL REACTIONS
HYDROCARBONS
HYDROGEN
SPUTTERING
DEUTERIUM
TRITIUM
MOLECULAR DYNAMICS METHOD
ISOTOPE EFFECTS