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<p>The thermodynamic assessment of the Nd-Tl binary system was performed using the CALPHAD approach, supported by ab initio calculations based on density functional theory (WIEN2k). The enthalpies of formation of six stable intermetallic compounds (Nd<sub>3</sub>Tl, Nd<sub>2</sub>Tl, Nd<sub>5</sub>Tl<sub>3</sub>, NdTl, Nd<sub>3</sub>Tl<sub>5</sub>, and NdTl<sub>3</sub>) were evaluated and used to constrain the Gibbs energy models. The optimized description reproduces the available experimental phase boundaries, invariant reactions, and the measured calorimetric data for NdTl<sub>3</sub> within experimental uncertainty. Calculated lattice parameters are consistent with literature values, with deviations below 0.1&#xa0;Å. The phase diagram is well reproduced, including the congruent melting of NdTl and NdTl<sub>3</sub> and the peritectic equilibria of Nd<sub>3</sub>Tl, Nd<sub>2</sub>Tl, and Nd<sub>5</sub>Tl<sub>3</sub>. Minor discrepancies remain in the Tl-rich region, attributed to the narrow stability range of NdTl<sub>3</sub>. The present work provides the first consistent thermodynamic description of the Nd-Tl system, suitable for database development and future applications in rare-earth alloys.</p>

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CALPHAD-Based Thermodynamic Assessment of the Neodymium–Thallium System with DFT Support

  • 期刊论文

  • 发表日期：

    2026年4月13日

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  • Meriam Boulgana,
  • Mohamed Idbenali,
  • Najim Selhaoui,
  • Fatima-Ezzahra Kerkoubi,
  • Abdellah Iddaoudi,
  • Mustapha Ait Boukideur,
  • Khadija Achgar,
  • Fatima Zahra Chrifi Alaoui

摘要

The thermodynamic assessment of the Nd-Tl binary system was performed using the CALPHAD approach, supported by ab initio calculations based on density functional theory (WIEN2k). The enthalpies of formation of six stable intermetallic compounds (Nd3Tl, Nd2Tl, Nd5Tl3, NdTl, Nd3Tl5, and NdTl3) were evaluated and used to constrain the Gibbs energy models. The optimized description reproduces the available experimental phase boundaries, invariant reactions, and the measured calorimetric data for NdTl3 within experimental uncertainty. Calculated lattice parameters are consistent with literature values, with deviations below 0.1 Å. The phase diagram is well reproduced, including the congruent melting of NdTl and NdTl3 and the peritectic equilibria of Nd3Tl, Nd2Tl, and Nd5Tl3. Minor discrepancies remain in the Tl-rich region, attributed to the narrow stability range of NdTl3. The present work provides the first consistent thermodynamic description of the Nd-Tl system, suitable for database development and future applications in rare-earth alloys.