Phase equilibria and thermodynamic investigation of the In-Li system

Phase equilibria and thermodynamic properties of the In-Li system were analyzed by combining the first principles approach and Computer Coupling of Phase Diagrams and Thermochemistry (CALPHAD) methodology. The enthalpies of formation for all the stable compounds were calculated by first-principles calculations based on the density functional theory (DFT). Phase diagram of the In-Li system was calculated for the first time, and a set of self-consistent thermodynamic parameters was finally obtained by CALPHAD approach coupling experimental measurements and first-principles calculations. An associate model of (In, In2Li3, Li) was used to describe the liquid phase, and InLi and InLi2 were treated by sub-lattice models. Other intermediate phases were considered to be stoichiometric compounds. The calculated phase diagram, voltage curve and thermodynamic properties can reproduce the available experimental data reasonably.