Estimation of Activity Interaction Parameters in Fe-S-j Systems

It is important to know the activity interaction parameters between components in melts in the process of metallurgy. However, it’s considerably difficult to measure them experimentally, relying still to a large extent on theoretical calculations. In this paper, the first-order activity interaction parameter ( e s j ) of j on sulphur in Fe-based melts at 1873 K is investigated by a calculation model established by combining the Miedema model and Toop-Hillert geometric model as well as considering excess entropy and mixing enthalpy. We consider two strategies, with or without using excess entropy in the calculations. Our results show that: (1) the predicted values are in good agreement with those recommended by Japan Society for Promotion of Science (JSPS); and (2) the agreement is even better when excess entropy is considered in the calculations. In addition, the deviations of our theoretical results from experimental values | e S ( exp ) j − e S ( cal ) j | depend on the element j’s locations in the periodic table