基于化学势相等和吉布斯自由能最小原理,用正规溶液模型和修正的似化学模型计算了复杂卤化物K-Mg/Cl二元体系和Li-Na-K/F三元体系的高温熔盐相图,并首次将遗传算法应用到模型计算的最优化过程中.在K-Mg/Cl体系中,借助模型成功预测出了可作为高温熔盐储能材料的KMgCl3和K2MgCl4.在Li-Na-K/F体系中,模型预测值与实验值在固液平衡相区一致,并准确预测出可能作为高温熔盐材料的溶解度的相图微区域.
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