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Thermodynamic Modeling of the (Ce and Sm)-Ru Binary Systems Based on Linear, Exponential, and Combined Models Aided by Ab-Initio Calculations

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Abstract

Thermodynamic optimization of the Ln-Ru (where \({\text{Ln}} = {\text{Ce and Sm}}\)) binary systems was carried out by means of CALPHAD method. Our approach is based on the critical review of the available experimental data published in literature, including both phase equilibria and thermodynamic data. Nine intermediate phases:\({\text{Ln}}_{3} {\text{Ru}},\;{\text{Ce}}_{7} {\text{Ru}}_{3} ,\;{\text{Ce}}_{16} {\text{Ru}}_{9} ,\;{\text{Ce}}_{4} {\text{Ru}}_{3} ,\;{\text{Sm}}_{2} {\text{Ru}}_{5} ,\;{\text{Ru}}_{25} {\text{Sm}}_{44} ,\;{\text{and}}\;{\text{LnRu}}_{2}\) presented in both binary systems, were treated as stoichiometric compounds. The exponential and linear models were used to describe the temperature dependence of the excess quantities of liquid, \((\delta {\text{Ce}}),\;(\gamma {\text{Ce}}),\;(\beta {\text{Ce}}),(\alpha {\text{Sm}}),\;(\beta {\text{Sm}}),\;(\gamma {\text{Sm}})\;{\text{and}}\;({\text{Ru}})\) solid solution phases. They were compared with the combined linear–exponential temperature dependence of the resulting interaction energies. The self-consistent thermodynamic parameters used to describe the Gibbs energies of various phases in the Ln-Ru binary systems were obtained through Thermo-Calc software. The obtained calculated results are in excellent agreement with available phase equilibrium and thermodynamic data.

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  1. Equipe de Recherche en Thermique et Energie (ERTE), Ecole Nationale Supérieure d’Arts et Métiers, Université Mohammed V, Rabat, Morocco

    S. Kardellass

  2. Laboratoire de Thermodynamique et Energétique (LTE), Faculté des Sciences, Université Ibn-Zohr, Agadir, Morocco

    S. Kardellass

  3. Argentina Atomic National Commission, Buenos Aires, Argentina

    C. Corvalan-Moya

  4. National Scientific and Technical Research Council, Buenos Aires, Argentina

    C. Corvalan-Moya

  5. National University of Tres de Febrero, Caseros, Buenos Aires, Argentina

    C. Corvalan-Moya

  6. Chemistry Department, Lomonosov Moscow State University, Moscow, Russia

    V. P. Vassiliev

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Kardellass, S., Corvalan-Moya, C. & Vassiliev, V.P. Thermodynamic Modeling of the (Ce and Sm)-Ru Binary Systems Based on Linear, Exponential, and Combined Models Aided by Ab-Initio Calculations. J. Phase Equilib. Diffus. 44, 300–323 (2023). https://doi.org/10.1007/s11669-023-01043-1

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