Session Code: M

Minisymposium Title: Mathematical Challenges in Phase Diagram Calculation

Minisymposium Description: Phase diagrams play an important role in multicomponent materials design, where inaccurate phase information may lead to costly and even disastrous consequences. Calculation of phase boundaries is a global optimization problem that poses multiple analytical and numerical challenges. While some solutions have already been discovered through the extensive use of several existing computational software packages, there is a number of outstanding issues requiring close collaboration between mathematical and materials community. This minisymposium will bring together leading researchers working in this area with an aim of discussing recent advances in the field and sharing views on most pressing remaining challenges and promising new research directions.

Minisymposium Organizer: Maria Emelianenko, George Mason University, USA, Igor Griva, George Mason University, USA

Ray Arroyave-Exploration of Multi Phase, Multi Component Thermodynamic Spaces As Solutions to Constraint Satisfaction Problems
Ursula Kattner-Issues with the Gibbs Energy Minimization in End-User Calphad Software
Pertti Koukkari-Use of Extended Gibbs Energy Algorithms for Constrained Phase Equilibria and New Kind of Phase Diagrams"
Igor Griva, George Mason University, USA-Set Based Framework for Gibbs Energy Minimization
Markus Piro-Numerical Challenges in Computing Thermodynamic Equilibria in Large Complex Systems and Upon Integration in Multi-Physics Codes
Richard Otis-Global Energy Minimization of Multi-Component Phases with Internal Degrees of Freedom

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