The CALPHAD (CALculation of PHAse Diagrams) approach applied to the fluoride compounds

S. Chatain (1) , J.L. Flèche (1)

1 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)

Phase diagrams are visual representations of the state of a material as a function oftemperature, pressure and concentrations of the constituent components. They are used inmaterials research and engineering to alloy design, development, processing and basicunderstanding. Industrial processes require also reliable thermodynamic data. The CALPHADapproach is based on the fact that a phase diagram is a manifestation of equilibria based onthe total Gibbs energy minimization of a system. The aim of this method is to developconsistent thermochemical representation for the phase equilibria and thermodynamicsproperties of all the phases (as well stoichiometric compounds, solution than vapor species) ofa system utilizing all available informations. It permits prediction of properties ofmulticomponent systems from those of binary and ternary subsystems, critical assessment ofdata and their incorporation into self-consistent databases. Databanks are then used forcalculations to improve understanding of various industrial and technological processes.In this lecture, we would like to present the CALPHAD methodology (Figure 1) and givesome examples with fluoride compounds.

Keywords: fluoride compounds; CALPHAD method

Domains: Nuclear Experiment [nucl-ex]; Nuclear Theory [nucl-th]

S. Chatain, J.L. Flèche. The CALPHAD (CALculation of PHAse Diagrams) approach applied to the fluoride compounds. 21th ISFC & ISOFT'15 - 21th International Symposium on Fluorine Chemistry and 6th International Symposium on Fluorous Technologies, Aug 2015, Côme, Italy. ⟨cea-02489485⟩