Structural characteristics of liquid iron with various carbon contents based on atomic simulation

Abstract The liquid Fe-C alloy is the most important system in the metallurgical process and the molecular dynamics simulation were carried out to investigate the structure and properties of liquid Fe-C alloy using EAM and MEAM potential. The local structural order, transport properties and fluidity were analyzed. By comparison, the EAM potential is better than MEAM potential to simulate the properties of liquid Fe-C system. In the liquid state, the Fe-C alloy have a short-ranged ordered structure, accompanied by the transformation of Fe4C units to Fe6C units with the carbon content increasing. And the increase in carbon content could increase the complexity of the liquid structure. In terms of transport properties and fluidity, there is an inflection point when carbon content increases to 2 wt%. When the carbon content is less than 2%, the change of Fe atom transport performance is the main factor that leads to the increase of viscosity. On the contrary, when the carbon content is more than 2%, the transportation of C atom dominates.