A Third Generation Calphad Description of Fe: Revisions of Fcc, Hcp and Liquid

Abstract

AbstractThe thermodynamic description of pure Fe was re-assessed using updated third generation Calphad models and taking into account the most recent theoretical data. In the present re-assessment, a critical evaluation was performed for the magnetic properties of the fcc and hcp phases yielding different descriptions from those accepted in the SGTE database. The selected magnetic properties enable us to model the thermodynamic properties of fcc satisfactorily without using the magnetic two-state model. A new method was applied to extrapolate the thermodynamic data for the solid phases, i.e. a single Gibbs energy expression is used for the entire temperature range for the bcc, fcc and hcp phases. The description of the liquid phase was re-evaluated following a recent suggestion on estimating the electronic heat capacity coefficient for the liquid phase. Overall, the present Calphad description can reproduce the selected experimental and theoretical data well.