Electronic approach to understand the wettability of surface treated titanium with liquid sodium

Namie, Masanari ; Saito, Junichi  ; Oka, Ryotaro*; Kim, J.-H.*

Wettability of titanium (Ti) and surface-modified (Oxidized or Fluorinated) Ti with liquid sodium (Na) were investigated via experiments and theoretical calculations. From the experimental results, a sliding angle of Na droplet on oxidized Ti was smaller than that on untreated Ti, indicating the worsening of wettability by oxidation. In contrast, the sliding angle of Na droplet on fluoridated Ti was larger than that on untreated Ti, indicating an improvement in wettability by fluorination. Additionally, the cluster models for the interface between Na droplets and treated or untreated Ti were constructed for theoretical calculations of electronic states at the interface, covalent and ionic bonds at the interface were evaluated from the calculation results. The sliding angles obtained in the wettability tests and the strength of covalent bonding at the interface showed no correlation, but good correlation was observed between the sliding angles and ionic bonding at the interface. Thus, the wettability of surface-modified Ti with liquid Na can be theoretically understood based on the atomic interactions at the interface.