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Updated: Nov 27, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Estimation of Activity Interaction Parameters in Fe-S-j Systems.

Tianhua Ju1, Xueyong Ding1, Yingyi Zhang2

  • 1School of Metallurgy, Northeastern University, Shenyang 110004, China.

Entropy (Basel, Switzerland)
|December 3, 2020
PubMed
Summary
This summary is machine-generated.

Calculating activity interaction parameters for sulfur in iron-based melts is crucial for metallurgy. This study developed a model showing better accuracy when including excess entropy, aiding theoretical predictions.

Keywords:
desulphurization thermodynamicsinteraction parameter modeliron-based meltsmiedema model

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Area of Science:

  • Metallurgical Engineering
  • Computational Materials Science

Background:

  • Accurate activity interaction parameters are vital for metallurgical processes.
  • Experimental measurement of these parameters in melts is challenging, necessitating theoretical approaches.

Purpose of the Study:

  • To calculate the first-order activity interaction parameter (e_S^j) of various elements on sulfur in Fe-based melts at 1873 K.
  • To evaluate the impact of including excess entropy in theoretical calculations.

Main Methods:

  • A calculation model combining the Miedema and Toop-Hillert models was employed.
  • Excess entropy and mixing enthalpy were considered in the computational framework.
  • Two calculation strategies were tested: with and without excess entropy.

Main Results:

  • The model's predicted parameters showed good agreement with JSPS recommended values.
  • Incorporating excess entropy significantly improved the accuracy of the calculated parameters.
  • Deviations between theoretical and experimental values correlated with the element's position in the periodic table.

Conclusions:

  • The developed model provides reliable theoretical predictions for activity interaction parameters.
  • Considering excess entropy is essential for enhancing the accuracy of these calculations.
  • The findings contribute to a better understanding of component interactions in metallurgical melts.