Abstract DGP2026-15

Computing phase diagrams using a convex hull algorithm

C.P. Dullemond (1), E.D. Young (2)

(1) Institute for Theoretical Astrophysics, Heidelberg University, (2) Department of Earth, Planetary, and Space Sciences, University of California, Los Angeles

We present a simple universal computational algorithm and publicly available python code for computing phase diagrams of rocks, solid solutions and their melts. It makes use of the mathematical concept of the convex hull of a set of points in the space spanned by the composition and the Gibbs free energy. All the complexities of determining the stability or separation of phases, the localization of the tie lines, and the determination of the solidus, the liquidus, the solvus, the eutectic points etc, are taken care of by the algorithm that computes the convex hull, supplemented with an algorithm to physically classify the resulting simplices. For the convex hull computation, the publicly available Qhull package is used, which is available in SciPy. This makes this method accessible and intuitive for a broad set of applications.