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.

通过结合第一原理方法和相图与热化学的计算机耦合（CALPHAD）方法，分析了In-Li系统的相平衡和热力学性质。通过基于密度泛函理论（DFT）的第一原理计算，计算出所有稳定化合物的形成焓。首次计算了In-Li系统的相图，并通过结合实验测量和第一性原理计算的CALPHAD方法最终获得了一套自洽的热力学参数。（In，In ₂ Li ₃，Li）的关联模型用于描述液相，InLi和InLi ₂被亚晶格模型处理。其他中间相被认为是化学计量的化合物。计算出的相图，电压曲线和热力学性质可以合理地再现可用的实验数据。