Thermodynamic evaluation and optimization of the As–Co, As–Fe and As–Fe–S systems

Abstract

A critical evaluation of all available phase diagram and thermodynamic data for the As–Co and As–Fe binary systems as well as the As–Fe–S ternary system has been performed and thermodynamic assessments over the whole composition ranges are presented using the CALPHAD method. To predict thermodynamic properties and phase equilibria for these systems, the Modified Quasichemical Model (MQM) for short range ordering was used for the liquid phases. The Compound Energy Formalism (CEF) was used for the solid solutions. Since Co and Fe are ferromagnetic, magnetic contributions were added to describe the Gibbs energy of cobalt and iron rich solid solutions. Important uncertainties remain for the liquidus of As-rich regions in the binary subsystems.