Engineering topics

Kent, P.

Publications and source records attributed to Kent, P..

2 records

DOE OSTI2012

Detection of hydrogen using graphene

Irradiation dynamics of a single graphene sheet bombarded by hydrogen atoms is studied in the incident energy range of 0.1 to 200 eV. Results for reflection, transmision, and adsorption probabilities, as well as effects of a sinle adsorbed atom to the electronic properties of graphene, are obtained by the quantum-classical Monte Carlo molecular dynamics within a self-consistent-charge-density functional tight binding formalism. We compare these results with those, distinctly different, obtained by the classical molecular dynamics.

Ehemann, R. C.↗

DOE OSTI2011

Improved Hydrocarbon Potentials for Sputtering Studies

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 CxDy 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.

Kent, P.↗