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一般相图计算方法,例如公切线法靠切点确定相界,误差较大,对有些形状的自由能一成分曲线尚有困难。又如迭代法必须靠计算机计算,要求预先选定一组初始值,只有足够接近方程组的解才能迭代成功,在一定程度上无预测相平衡条件的意义。我们提出数值方向逼近法,希望克服上述两种方法的缺点。以规则溶液模型为例,在给定温度T时,若i,j二元系中α与β两相平衡,则按某组元在两相中的偏克分子自由能相等,可得到下列方程组:
General phase diagram calculation methods, such as the common tangent method to determine the phase boundary by the tangent point, the error is large, for some shapes of the free energy of a component curve is still difficult. Another example is the iterative method must rely on the computer to calculate, requiring a pre-selected group of initial values, only sufficient close to the equations of the solution can be iterative success, to a certain extent, there is no prediction of phase equilibrium conditions. We propose numerical direction approximation method, hoping to overcome the shortcomings of the above two methods. Taking a regular solution model as an example, at a given temperature T, if the equilibrium between α and β in the i, j binary system is equal, then the free energy of the partial molecule of the free radical in each phase can be equalized, and the following equation group: