Thermodynamic optimization and calculation of the YCl3-ACl (A=Li, Na, K, Rb, Cs) phase diagrams

▸ The binary phase diagrams of the YCl3-ACl (A=Li, Na, K, Rb, Cs) systems were studied using the CALPHAD technique. ▸ The new modified quasi-chemical model in the pair-approximation for short-range ordering was applied to describe the Gibbs energies of the liquid phase in these systems. ▸ The paper created, for the first time, the way of using Artificial Neural Networks-a powerful nonlinear science tool to study the interaction coefficients of two ending compounds composing the binary systems which are important for thermodynamic study of multi-elements system. ▸ Based on measured phase equilibrium data, a set of thermodynamic functions has been optimized and calculated. ▸ The effects of ionic radius, electronegativity and mole fraction of YCl3 on interaction coefficients were investigated in detail and some laws were described.