Effect of sulfur on the dissolution behaviour of graphite in Fe-C-S melts: A Monte Carlo simulation study

摘要

We report a Monte Carlo computer simulation study on a solid graphite/Fe-C-S melt system at 1600 deg C. Atoms in graphite and melt were arranged on a graphitic hexagonal lattice with pair-wise short-range interactions. Optimum values of various interaction parameters were used for simulation. On coming in contact with hot melt, carbon atoms from graphite dissolve into iron melt with iron penetrating the graphite lattice. However, there is no evidence of sulfur penetrating the graphite block or remaining in the interfacial region. S atoms tend to move away from graphite, going deep into the iron melt. The presence of sulfur in the melt adversely affects interfacial kinetics, mass-transfer and overall dissolution rate. These simulation results have been explained in terms of bond energy considerations.