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<p>The Bi-Sm and Ge-Sm systems have been optimized using calculation of phase diagrams (Calphad) method, coupled with first-principles calculations using density functional theory (DFT), to evaluate the thermodynamic parameters of the liquid and solid solutions phases and the intermetallic compounds within both systems. Each system contains five intermetallic phases: Bi₂Sm, BiSm, Bi₃Sm₄, Bi₃Sm₅, BiSm₂, Ge₃Sm₅, Ge₄Sm₅, GeSm, Ge₅Sm₃ and Ge₃Sm₂. All intermediate phases are stoichiometric, and their enthalpies of formation are computed with VASP code. The liquid excess Gibbs energy is described by the associate model, while the primary solid solutions for both systems are modelled using the Redlich–Kister polynomial.</p>

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Thermodynamic Assessment of the Bi-Sm and Ge-Sm Systems Supported by First-Principles Calculation

  • 期刊论文

  • 发表日期：

    2025年11月26日

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  • K. Bouzgou,
  • Y. Djaballah,
  • I. Aggoun,
  • H. Righi,
  • R. Beddiaf,
  • A. Belgacem Bouzida

摘要

The Bi-Sm and Ge-Sm systems have been optimized using calculation of phase diagrams (Calphad) method, coupled with first-principles calculations using density functional theory (DFT), to evaluate the thermodynamic parameters of the liquid and solid solutions phases and the intermetallic compounds within both systems. Each system contains five intermetallic phases: Bi₂Sm, BiSm, Bi₃Sm₄, Bi₃Sm₅, BiSm₂, Ge₃Sm₅, Ge₄Sm₅, GeSm, Ge₅Sm₃ and Ge₃Sm₂. All intermediate phases are stoichiometric, and their enthalpies of formation are computed with VASP code. The liquid excess Gibbs energy is described by the associate model, while the primary solid solutions for both systems are modelled using the Redlich–Kister polynomial.