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Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method

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Abstract

The CALPHAD method combined with first-principles calculations was used to estimate the thermodynamic properties of the intermediate phases in the Er-Bi and Er-Te systems and thermodynamic descriptions of the phase diagrams of these systems. The enthalpies of formation of the ErBi2, ErBi, Er5Bi3, ErTe3, Er2Te3, and ErTe compounds at 0 K were calculated by first-principles method to supply the thermochemical data for this optimization. The associated solution model was used to describe the Gibbs energy of the liquid phase of both systems, while the intermetallic phases were modeled as stoichiometric compounds. A set of self-consistent thermodynamic parameters of the Er-Bi and Er-Te systems is obtained.

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Acknowledgments

We acknowledge the financial assistance of the Directorate General for Research and Technological Development (DGRSDT)-Algeria (Grant No 02/UNIV-BATNA1/DGRSDT /2019), and Prof. Lorie Wood from the University of Colorado (USA) for the language help.

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  1. Laboratory of Physical and Chemical Studies of Materials (LEPCM), Physics Department, Faculty of Matter Science, University of Batna 1, Batna, Algeria

    S. Bennoui, Y. Djaballah & A. Belgacem-Bouzida

  2. Chemistry Department, Lomonosov Moscow State University, 119991, Moscow, Russia

    V. Vassiliev

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Bennoui, S., Djaballah, Y., Vassiliev, V. et al. Thermodynamic Study of Er-Bi and Er-Te Systems by Combination of First-Principles Calculations and the CALPHAD Method. J. Phase Equilib. Diffus. 43, 126–138 (2022). https://doi.org/10.1007/s11669-022-00947-8

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