Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

Joseph R. Vella, Mohan Chen, Sven Fürstenberg, Frank H. Stillinger, Emily A. Carter, Pablo G. Debenedetti, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


An understanding of the wetting properties and a characterization of the interface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. In this work, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force field is parameterized to describe the interactions between Li and Mo. The new force field reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (1 1 0) surface. This force field is then used to study the wetting of liquid Li on the (1 1 0) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we find that liquid Li tends to completely wet the perfect Mo (1 1 0) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (1 1 0) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin-film simulations, it is observed that the first layer of Li on the Mo (1 1 0) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. These findings are consistent with temperature-programmed desorption experiments.

Original languageEnglish (US)
Article number116036
JournalNuclear Fusion
Issue number11
StatePublished - Aug 11 2017

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Condensed Matter Physics


  • liquid lithium
  • liquid metals
  • lithium wetting molybdenum
  • molecular dynamics simulations
  • molybdenum
  • plasma-facing materials


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