ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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CALPHAD-Type assessement of the Au-Cu system using the cluster variation method

B. Sundman, S. G. Fries, W. A. Oates.

Zeitschrift für Metallkunde, 90, 267-273, (1999)

A CALPHAD assessment of the Au-Cu system, based on using cluster expansion theory for the energy representation and tthe cluster variation method for the configuration entropy of the solid phase, has been carried out. This improved modelling of the solid phases has been achieved within the Thermo-Gale software package. An optimised thermodynamic description for the liquid and the disordered and ordered solid phases has been obtained. The assessment satisfactorily reproduces both the experimental phase diagram and the thermodynamic properties for the liquid and solid phases, except for the enthalpy in the ordered state. A major challenge facing CALPHAD is to develop techniques which will permit this kind of modelling to be used for multicomponent systems.

Keyword(s): model; phase
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