Principles of Phase Diagrams

Geochemical Phase Diagrams and Gale Diagrams

The problem of predicting the possible topologies of a geochemical phase diagram, based on the chemical formula of the phases involved, is shown to be intimately connected with and aided by well-studied notions in discrete geometry: Gale diagrams, triangulations, secondary fans, and oriented matroids.

Thermodynamics From First Principles: Prediction Of Phase Diagrams And Materials Properties Using Density Functional Theory

First principles calculations have become one of the main computational methods in condensed matter physics and physical chemistry due to their high degree of accuracy without the usage of any fitting parameters. Interest has been growing in the engineering disciplines to exploit these properties to predict new materials with desired material properties, greatly accelerating the prototyping of ...

First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures

Magnetic phase diagrams of the

Phase diagrams of mesomorphic mixtures

2014 We have combined the Maier Saupe theory [1] of the nematic-isotropic transition and the Flory Huggins theory of mixtures to describe the phase diagrams of two nematogens A + B. The two components can have different order parameters SA, SB in the mixture. We can then predict the morphology of the phase diagrams in term of a relatively small number (4) of interaction parameters. The final nu...