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

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DOI：https://doi.org/10.1016/j.calphad.2012.06.009

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The binary phase diagrams of the YCl3–ACl (A=Li, Na, K, Rb, Cs) systems were studied using the CALPHAD technique and nonlinear mathematical method. 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. And the paper created the Artificial Neural Networks (ANN) model 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 more detail. Highlights ▸ 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.