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<p>This work focuses on the thermodynamic modeling of the binary indium-cerium (In-Ce) system. A thorough bibliographic review was conducted to gather relevant experimental and theoretical data. The CALPHAD (CALculation of PHAse Diagrams) approach was employed using Thermo-Calc software to develop an optimized thermodynamic description of the system. Additionally, ab initio calculations were performed with Quantum ESPRESSO to estimate the formation enthalpies of the intermetallic compounds. The resulting thermodynamic model successfully reproduces the phase diagram and key thermodynamic properties such as mixing enthalpies, partial enthalpies, activities, and compound formation enthalpies. The results are in good agreement with the available data. However, further experimental studies are recommended to improve and validate the accuracy&#xa0;of&#xa0;the&#xa0;model.</p>

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Thermodynamic Description of Ce-In Binary System by CALPHAD Supported by Ab-initio Calculations

  • 期刊论文

  • 发表日期：

    2025年8月10日

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  • Fatima-Ezzahra Kerkoubi,
  • Fatima Zahra Chrifi Alaoui,
  • Mohamed Idbenali,
  • Meriam Boulgana,
  • Nadia Namat,
  • Abdellah Iddaoudi,
  • Khadija Achgar,
  • Mustaphe Ait Boukideur,
  • Kamal Mahdouk,
  • Najim Selhaoui

摘要

This work focuses on the thermodynamic modeling of the binary indium-cerium (In-Ce) system. A thorough bibliographic review was conducted to gather relevant experimental and theoretical data. The CALPHAD (CALculation of PHAse Diagrams) approach was employed using Thermo-Calc software to develop an optimized thermodynamic description of the system. Additionally, ab initio calculations were performed with Quantum ESPRESSO to estimate the formation enthalpies of the intermetallic compounds. The resulting thermodynamic model successfully reproduces the phase diagram and key thermodynamic properties such as mixing enthalpies, partial enthalpies, activities, and compound formation enthalpies. The results are in good agreement with the available data. However, further experimental studies are recommended to improve and validate the accuracy of the model.