Properties of fusion-relevant liquid Li-Sn alloys: An ab initio molecular-dynamics study

Plasma-facing conditions in a fusion reactor present challenges of erosion and brittleness for solid materials; a liquid metal alternative potentially could provide a self-healing and replenishing first wall. Among the most promising candidates, Li-Sn alloys have desirable characteristics derived from both of their elemental constituents. However, their deployment has been limited due to a lack of experimental data for many properties at the concentration ratios of interest (Li₃₀Sn₇₀ and Li₂₀Sn₈₀). Here, we present ab initio molecular-dynamics studies of this alloy at both concentration ratios and evaluate relevant properties, including static structure factors and diffusion coefficients of bulk alloys, as well as density profiles and surface segregation of the liquid Li₃₀Sn₇₀ film.