Dynamics of deuterium retention and sputtering of Li-C-O surfaces

Predrag S. Krstic, Jean Paul Allain, Alain Allouche, Jacek Jakowski, Jonny Dadras, Chase N. Taylor, Zhangcan Yang, Keiji Morokuma, Satoshi Maeda

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)1732-1736
Number of pages5
JournalFusion Engineering and Design
Volume87
Issue number10
DOIs
StatePublished - Oct 2012
Externally publishedYes

Fingerprint

Spontaneous Fractures
Bile Pigments
Traffic Accidents
Sputtering
Hydrogen
Carbon
Edema Disease of Swine
Common Bile Duct Diseases
Adnexal Diseases
Acetyl-CoA C-Acetyltransferase
Leghemoglobin
Community Psychiatry
Quantum theory
Discrete Fourier transforms
Atoms
Electrons
Deuterium
Hydrogen bonds
Mechanics
Experiments

Keywords

  • Dynamics
  • Fusion
  • Hydrogen retention
  • Lithiated carbon
  • Quantum-mechanical
  • Reflection
  • Sputtering

ASJC Scopus subject areas

  • Nuclear Energy and Engineering
  • Materials Science(all)
  • Civil and Structural Engineering
  • Mechanical Engineering

Cite this

Krstic, P. S., Allain, J. P., Allouche, A., Jakowski, J., Dadras, J., Taylor, C. N., ... Maeda, S. (2012). Dynamics of deuterium retention and sputtering of Li-C-O surfaces. Fusion Engineering and Design, 87(10), 1732-1736. DOI: 10.1016/j.fusengdes.2011.07.009

Dynamics of deuterium retention and sputtering of Li-C-O surfaces. / Krstic, Predrag S.; Allain, Jean Paul; Allouche, Alain; Jakowski, Jacek; Dadras, Jonny; Taylor, Chase N.; Yang, Zhangcan; Morokuma, Keiji; Maeda, Satoshi.

In: Fusion Engineering and Design, Vol. 87, No. 10, 10.2012, p. 1732-1736.

Research output: Contribution to journalArticle

Krstic, PS, Allain, JP, Allouche, A, Jakowski, J, Dadras, J, Taylor, CN, Yang, Z, Morokuma, K & Maeda, S 2012, 'Dynamics of deuterium retention and sputtering of Li-C-O surfaces' Fusion Engineering and Design, vol 87, no. 10, pp. 1732-1736. DOI: 10.1016/j.fusengdes.2011.07.009
Krstic PS, Allain JP, Allouche A, Jakowski J, Dadras J, Taylor CN et al. Dynamics of deuterium retention and sputtering of Li-C-O surfaces. Fusion Engineering and Design. 2012 Oct;87(10):1732-1736. Available from, DOI: 10.1016/j.fusengdes.2011.07.009

Krstic, Predrag S.; Allain, Jean Paul; Allouche, Alain; Jakowski, Jacek; Dadras, Jonny; Taylor, Chase N.; Yang, Zhangcan; Morokuma, Keiji; Maeda, Satoshi / Dynamics of deuterium retention and sputtering of Li-C-O surfaces.

In: Fusion Engineering and Design, Vol. 87, No. 10, 10.2012, p. 1732-1736.

Research output: Contribution to journalArticle

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