Abstract
Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li-C-O-H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.
| Original language | English |
|---|---|
| Pages (from-to) | 1732-1736 |
| Number of pages | 5 |
| Journal | Fusion Engineering and Design |
| Volume | 87 |
| Issue number | 10 |
| DOIs | |
| State | Published - Oct 2012 |
| Externally published | Yes |
Funding
The authors are grateful to K. Morokuma and S. Maeda for useful discussions on the SCC-DFTB method and for providing the DFTB parameters for interaction of lithium with C, H and O. PSK acknowledges support from the US DOE, Office of Fusion Energy Sciences, and the LDRD program of the Oak Ridge National Laboratory (PSK and JD), of DOE INCITE program (PSK) and NSF TERA-GRID program (PSK, JD). JJ acknowledges NSF support through the EPSCoR program. The data were obtained at the ORNL computational resources of the National Center of Computational Sciences and at NSF computational resources of the National Institute for Computational Sciences. Allain and Taylor's work was supported by U.S. DOE Contract DE-FG02-08ER54990.
| Funders | Funder number |
|---|---|
| National Science Foundation | 0963199 |
| U.S. Department of Energy | DE-FG02-08ER54990 |
| Office of Experimental Program to Stimulate Competitive Research | |
| Fusion Energy Sciences | |
| Oak Ridge National Laboratory |
Keywords
- Dynamics
- Fusion
- Hydrogen retention
- Lithiated carbon
- Quantum-mechanical
- Reflection
- Sputtering
