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<p>In this work, we present a thermodynamic assessment of the praseodymium–thallium (Pr–Tl) binary system using the CALPHAD method, supported by ab initio calculations based on density functional theory (DFT) via the WIEN2k code. Due to the limited availability of experimental thermodynamic data for this system, six intermetallic compounds Pr₃Tl, Pr₂Tl, Pr₅Tl₃, PrTl, Pr₃Tl₅, and PrTl₃, were analyzed using a combined computational approach.</p><p>Their crystallographic structures were verified through comparison between DFT calculations and existing literature. Sublattice models and Gibbs energy formulations incorporating excess terms were employed to represent the compounds, five of which exhibit homogeneity ranges. The developed thermodynamic model successfully reproduces phase boundaries, solubility limits, and formation enthalpies in good agreement with both experimental observations and ab initio predictions. This integrated approach offers a consistent and reliable thermodynamic description of the Pr–Tl system and serves as a useful framework for future studies on rare-earth–thallium-based materials.</p>

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Thermodynamic Modeling of the Praseodymium–Thallium System Using CALPHAD and Ab Initio Calculations

  • 期刊论文

  • 发表日期：

    2025年11月10日

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  • Meriam Boulgana,
  • Mohamed Idbenali,
  • Najim Selhaoui,
  • Fatima-ezzahra Kerkoubi,
  • Mustapha Ait Boukideur

摘要

In this work, we present a thermodynamic assessment of the praseodymium–thallium (Pr–Tl) binary system using the CALPHAD method, supported by ab initio calculations based on density functional theory (DFT) via the WIEN2k code. Due to the limited availability of experimental thermodynamic data for this system, six intermetallic compounds Pr₃Tl, Pr₂Tl, Pr₅Tl₃, PrTl, Pr₃Tl₅, and PrTl₃, were analyzed using a combined computational approach.

Their crystallographic structures were verified through comparison between DFT calculations and existing literature. Sublattice models and Gibbs energy formulations incorporating excess terms were employed to represent the compounds, five of which exhibit homogeneity ranges. The developed thermodynamic model successfully reproduces phase boundaries, solubility limits, and formation enthalpies in good agreement with both experimental observations and ab initio predictions. This integrated approach offers a consistent and reliable thermodynamic description of the Pr–Tl system and serves as a useful framework for future studies on rare-earth–thallium-based materials.