A convex hull algorithm for a grid minimization of Gibbs energy as initial step in equilibrium calculations in two-phase multicomponent alloys

Article ID	Journal	Published Year	Pages	File Type
1561557	Computational Materials Science	2012	13 Pages	PDF

Abstract

âº Calphad description of the Gibbs energies. âº First step: convex hull construction with Quick Hull algorithm. âº Second step: solving equilibrium equations with Newton-Raphson. âº Avoid any metastable equilibria. âº Optimal choice of the discretization ensuring fast calculations.

Keywords

Gibbs energy minimization Phase diagrams Convex hull Calphad

Related Topics

Physical Sciences and Engineering Engineering Computational Mechanics

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A convex hull algorithm for a grid minimization of Gibbs energy as initial step in equilibrium calculations in two-phase multicomponent alloys

Authors

Nataliya Perevoshchikova, BenoÃ®t Appolaire, Julien Teixeira, Elisabeth Aeby-Gautier, Sabine Denis,