Molecular dynamics simulations of iron/graphite interfacial behaviors: Influence of oxygen

Abstract

Graphite morphology and the liquid flow behaviour in lower part of blast furnace show a close relationship to the interfacial energy between iron and graphite. In this study, molecular dynamics simulations were employed to explore the position preference of an anti-spheroidizing element (such as oxygen atom) in melt cast iron as well as its influence on the iron/graphite interfacial energy. First, our results showed that oxygen atoms were more favorably adsorbed on the prism plane of graphite than on the basal plane. Second, MD study revealed that the adsorbed oxygen atoms would influence the wettability between molten iron and graphite prism plane, leading to a significant change in interfacial energy. For instance, the interfacial energy decreased with increasing number of adsorbed oxygen atoms.