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Thermodynamic Modeling of the Al-Ba and Ba-Ge Systems Supported by First-Principles Calculations

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Abstract

The phase diagrams of Al-Ba and Ba-Ge systems are optimized by coupling the CALPHAD approach and first-principles calculations. The binary intermetallic compounds were treated as stoichiometric phases. The total energies of nine intermetallic compounds: Al4Ba, Al13Ba7, Al5Ba3, Al5Ba4, Ba2Ge, Ba5Ge3, BaGe, β-Ba3Ge4 and BaGe2 were calculated by first-principles calculation using density functional theory approximation as implemented in the VASP (Vienna Ab-initio Simulation Package) code and used in the CALPHAD approach to assess the two systems. The liquid solutions are described by the Redlich–Kister polynomial model. A set of thermodynamic parameters were obtained for the Al-Ba and Ba-Ge systems. The calculated phase diagrams and thermodynamic properties are in good agreement with most of the accuracy available data.

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Authors and Affiliations

  1. Laboratoire d’Etudes Physico-Chimiques des Matériaux (LEPCM), Département de Physique, Faculté des Sciences de la Matière, Université Batna 1, Batna, Algeria

    R. Benhafid, A. Belgacem Bouzida & Y. Djaballah

  2. Department of Machinery and Metal Technology, Ahi Evran University, 40100, Kırşehir, Turkey

    A. Candan

  3. Central Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40200, Bağbaşı-Kırşehir, Turkey

    A. İyigör

  4. Department of Physics, Faculty of Science, Gazi University, 06500, Teknikokullar, Ankara, Turkey

    G. Uğur

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  1. R. Benhafid
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Benhafid, R., Belgacem Bouzida, A., Djaballah, Y. et al. Thermodynamic Modeling of the Al-Ba and Ba-Ge Systems Supported by First-Principles Calculations. J. Phase Equilib. Diffus. 40, 195–205 (2019). https://doi.org/10.1007/s11669-019-00714-2

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