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Title: Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

Because of lithium's possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. Here, we predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiD$$_{\beta}$$ , $$\beta =0.25$$ , 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid–solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. Finally, we observed the formation of some D2 molecules at high D concentrations.
 [1] ;  [2] ;  [2] ;  [3]
  1. Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering
  2. Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)
  3. Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering, Andlinger Center for Energy and the Environment, Program in Applied and Computational Mathematics
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Nuclear Fusion
Additional Journal Information:
Journal Volume: 56; Journal Issue: 1; Journal ID: ISSN 0029-5515
IOP Science
Research Org:
Princeton Univ., NJ (United States)
Sponsoring Org:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
Country of Publication:
United States
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; liquid lithium; lithium deuteride; diffusivity; phase transition; nucleation; molecular dynamics; density functional theory