Ab initio evaluations of the He solubility in liquid Li

Modified embedding atom methods (MEAM) are developed to have predictions of the partial molar heat of solution (−Hs) by direct simulation of metal cohesion, He-metal and He–He interaction. Transitions from crystalline Li to configurations, having the liquid Li structureʹs factors ( h ˆ ( q ) ), are simulated ab initio. Once h ˆ ( q ) reproduced, He atoms are added, one by one, to the Li system. Parallel lines for each case, with slopes clearly independent on the number of He atoms in the system, are obtained for energy versus pressure at given temperatures. Average differences between two adjacent parallels at zero pressure, once kinetic energy of the system discounted, represents the energy gained by an He atom when added to the Li system, related to the solution energy −Hs. lar excess entropy of gas in solution ( S ¯ l ex ) is previously evaluated following diverse fundamental approaches: a “thermodynamic liquid-hole” (TL-H) model for alkali liquids and a statistical-mechanics (Neff & McQuarrieʹs) model (SMM). n 600 and 900 °C, a typical range of interest for the use of Li in fusion technology, the computed values for the (He) Henryʹs constant in Li range from 8 × 10−14 to 10−13 at. fr. Pa−1.