Abstract
We report a Monte Carlo simulation study of the effect of sulphur on the solubility of graphite in iron melts in the temperature range 1400–1600°C. The atoms in the ternary Fe–C–S system were arranged on a graphitic hexagonal lattice and pairwise interactions between them were assumed to be short ranged. The simulations were carried out using a combination of canonical and grand canonical ensembles for a range of interaction strengths, carbon and sulphur concentrations and temperature. In all simulations, graphite solubility exhibited a linear decrease with increasing sulphur concentration with slopes ranging from −0.4 to −0.6. The experimental values of this slope range from −0.4 to −0.48. The strong bond between Fe and S, which is capable of distorting electron distribution around Fe atoms and affect other bonds made by it, appears to be one of the most important parameters in this model. With no distortion around an Fe atom, there is a general increase in slope values with increasing sulphur interaction strengths (S–S, S–C and S–Fe). However, with a medium or strong distortion around Fe atoms due to the Fe–S bond, the slopes no longer depend on the magnitude of various sulphur interactions and show a rather flat range. The simulated slopes also increase slightly with temperature. The effect of various carbon interactions is also discussed.
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