二价稀土卤化物与碱金属卤化物相图的模式识别评估

Phase Diagram Evaluation by Pattern Recognition for Divalent Rare Earth Halide and Alkali Metal Halide Binary Systems

针对相图模式识别评估，给出了一种新方法来计算预报中间化合物的生成与否和中间化合物的种类以及数量．利用构成二元系相图的纯组分的离子的微观参数（半径和电负性）作为原始变量，经过特征变换和归一化处理，建立判别函数，计算并预报了二价稀土卤化物与碱金属卤化物构成的二元系相图按中间化合物信息进行的结果．

At present CALPHAD technique is not capable of predicting even whether there exists intermediate compound and much more predicting nothing about its formula and the number of intermediate compounds. To predict the existence or not, formula and number of intermediate compounds, a new approach called the phase diagram evaluation by pattern recognition (PDEPR for short) has been proposed. The micro-para meters, such as radius and electronegativity of element were used as original features and then they were trans formed and spanned to the different features in multi-dimensional space. Then a set of classifying functions was attained to predict the intermediate compounds in the systems of the REX2-AX (RE: rare earths; A: Li, Na, K, Rb, Cs; X: F, Cl, Br, I).