Computer calculations of phase diagrams

Abstract

The thermodynamic route of establishing phase diagrams is a relatively recent activity, considering that till about the fifties most phase diagrams were determined by the measurement of certain physical property or quantitative microscopy using light optics or x-ray diffraction. The thermodynamic formalism used by Kaufman and Bernstein is explained and illustrated with examples of the development of hypothetical binary phase diagrams. The calculation of ternary phase diagrams can begin with the binary phase diagram data as a first approximation. However, to calculate a reasonably accurate ternary phase diagram a certain amount of ternary solution data is necessary. Various empirical equations have been proposed in the literature to express ternary thermodynamic data.

Calculation of simple ternary isothermal sections is illustrated with the examples of Mo-V-W and Cd-Sn-Pb systems. The numerical techniques which involve the differentiation of thermodynamic parameters with respect to composition get more involved with the number of components becoming 3 or more. A simpler approach has been applied recently to find the minimum position on the Gibbs free energy surface.