[Zurück]

T. Ju, X. Ding, Y. Zhang, W. Chen, X. Cheng, B. Wang, J. Dai, X. Yan:
"Estimation of activity interaction parameters in Fe-S-J systems";
Entropy, 808 (2018), 20; S. 1 - 12.

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 ( ejs ) 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 ∣∣ejS(exp)−ejS(cal)∣∣ depend on the element j´s locations in the periodic table.

interaction parameter model, miedema model, iron-based melts, desulphurization thermodynamics

http://dx.doi.org/10.3390/e20100808