Numerical techniques for the calculation of binary phase diagrams

Research paper by Henri Gaye, C. H. P. Lupis

Indexed on: 01 May '75Published on: 01 May '75Published in: Metallurgical and Materials Transactions A


Numerical techniques are presented for the calculation of binary phase diagrams. Most compositions are obtained directly through a Taylor series expansion of the composition with respect to temperature. The series is limited to the second order term and analytic expressions of the slopes and curvatures of phase boundaries have been developed for its use. A Newton-Raphson iteration technique tests the convergence of the results. The method is efficient and accommodates various formalisms for the free energy functions. The series is not applicable to very dilute solutions of a component, near the critical point of a miscibility gap or in the vicinity of the congruent transformation point of a compound; in these cases, alternate equations have been derived.