Quantitative Predictions from Solid-State Physics - What do Phase Diagram Calculators Want?

ABSTRACTThe types of information required for the calculation of phase diagrams are discussed by considering the computation of typical ternary sections from the constituent binary systems. Such calculations require a knowledge of the Gibbs energy of transformation (lattice stabilities) and Gibbs energies of mixing of wholly metastable, as well as the stable phases in binary systems. Similarly, the stabilities of metastable compounds such as Fe7C3 would be required for computations in the C-Cr-Fe system.These requirements are compared to the information provided by solid-state theoreticians. Essentially such calculations provide enthalpy values at 0 K (or some unspecified temperature for semi-empirical models); however the lattice dynamics and configurational entropy of simple phases have been included in some recent computations. The importance of predicting the entropy and thus heat capacity of metallic phases - particularly metastable phases - is therefore emphasized. Identification of those contributions to the heat capacity which are responsible for the differences between metal polymorphs is discussed, particularly the formalism for magnetic and atomic ordering phenomena. Predictions of ordering temperatures and magnetic moments as a function of composition would be of considerable help for phase diagram calculations.Ab-initio calculations already have considerable success in predicting molar volumes of both stable and metastable phases, so that such information will undoubtedly be of considerable value in studying alloy behaviour at high pressures.