Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D

P. S. Krstic, E. T. Ostrowski, S. Dwivedi, A. Maan, S. Abe, A. C. van Duin, B. E. Koel

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3 Scopus citations


Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surfaces due to impact of low energy (1–100 eV) hydrogen and deuterium atoms over the range of 0o −85o angle of incidence at 300 K surface temperature were investigated by atomistic computational methods. Classical molecular dynamics simulations were performed with improved reactive bond-order force field (ReaxFF) potentials that include long-range polarization effects. In addition to probabilities of surface processes, the energy and angular spectra of ejected particles were obtained. Comparison of these results with those previously obtained on pristine lithium surfaces indicates the importance of saturation of the Li surface and near-surface region with hydrogen. We show that such saturation, which is typical in both laboratory and fusion device experiments with lithium coating of the plasma-facing surfaces, significantly changes the surface processes with hydrogen irradiation in the understudied low-energy region of impact energies.

Original languageEnglish (US)
Article number1105194
JournalFrontiers in Physics
StatePublished - Jan 25 2023

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Materials Science (miscellaneous)
  • Mathematical Physics
  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


  • amorphous
  • irradiation by H
  • lithium hydride
  • low energy
  • molecular dynamics
  • retention
  • sputtering


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