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二價稀土鹵化物與堿金屬鹵化物相圖的模式識別評估

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

  • 摘要: 針對相圖模式識別評估,給出了一種新方法來計算預報中間化合物的生成與否和中間化合物的種類以及數量.利用構成二元系相圖的純組分的離子的微觀參數(半徑和電負性)作為原始變量,經過特征變換和歸一化處理,建立判別函數,計算并預報了二價稀土鹵化物與堿金屬鹵化物構成的二元系相圖按中間化合物信息進行的結果.

     

    Abstract: 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).

     

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