一种计算平衡相图的新方法

A New Method for the Calculation of Stable Phase Diagram

列举了当前国际上一些主要相图计算程序的数值计算方法，即牛顿－拉夫森迭代法和单纯形法．分析了这些方法的优缺点，并提出了一种新的计算方法．该法既具有解几个变量的非线性方程组的牛顿－拉夫森法的优点，也具有可优化体系自由能的单纯形法的优点，并且避开了上述两法在计算相图时的不足之处．该法适宜于寻求复杂二、三元体系的稳定解．

Numerical methods commonly used in the world for the calculating phase diagram were listed and analyzed in the present work. A new method to calculate stable phase diagram is presented which possesses the advantages of both the Newton-Raphson method(for solving nonlinear equations of n variables) and the simplex method(for minimizing the total Gibbs energy).This method is suitable for the calculation of the stable equilibria in complicated systems.