Thermodynamic insight into the growth of calcia inclusions at the nanoscale: the case of Fe–O–Ca melt

Abstract

A thermodynamic model was developed to investigate the relationship between the thermodynamics of nano-CaO as a deoxidation reaction product and their size in an Fe–O–Ca melt. The results of thermodynamic model coupling with DFT (density functional theory) calculation prediction showed that the solubility product of calcium and oxygen for nanoscale CaO decreased with the increase of calcia product size in an Fe–O–Ca melt. The existing experimental data about the Ca-deoxidation equilibrium in liquid iron are covered by the region between the bulk-calcia equilibrium curve and the nano-CaO of 2 nm size curve. This result indicates that the partial product in most of the Ca-deoxidation experiments could be nanoscale CaO particles. Most of the Ca-deoxidation experimental equilibrium states are not reaching the equilibrium state between bulk calcia and liquid iron but a multi-equilibria between bulk- and nano-CaO and liquid iron.