Improved hydrocarbon potentials for sputtering studies

P. R.C. Kent; J. Dadras; P. S. Krstic

doi:10.1016/j.jnucmat.2010.08.051

Improved hydrocarbon potentials for sputtering studies

P. R.C. Kent, J. Dadras, P. S. Krstic

Computational Chemistry and Nanomaterial

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Abstract

We refit the REBO hydrocarbon potentials by reparameterizing the bond lengths and energies of hydrocarbons with recent data, using systematic addition of the parameters of all hydrocarbons C_xD_y with x equal or less than four. In addition we also refit the short-distance potentials to reproduce a repulsive ZBL term. To test the improved potential, we performed large scale molecular dynamics calculations of amorphous deuterated carbon bombarded by deuterium, and compare our results with data obtained using the REBO potential as well as with recent experiments.

Original language	English
Pages (from-to)	S183-S186
Journal	Journal of Nuclear Materials
Volume	415
Issue number	1 SUPPL
DOIs	https://doi.org/10.1016/j.jnucmat.2010.08.051
State	Published - Aug 1 2011

Funding

We acknowledge support by the OBES and OFES of the US DoE under Contract No. DE-AC05 00OR22725 with UT-Battelle, LLC, and partial support through the Center for Nanophase Materials Sciences User Program and SciDAC. This research used resources of the Oak Ridge Leadership Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US Department of Energy.

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10.1016/j.jnucmat.2010.08.051

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Improved hydrocarbon potentials for sputtering studies

Abstract

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