Thermodynamic description of the Bi–Cs and Bi–Tm system supported by first-principles calculations

• Published in: Calphad 2015-03, Vol.48, p.72-78
• Main Authors: Djaballah, Y., Said Amer, A., Uğur, Ş., Uğur, G., Hidoussi, A., Belgacem-Bouzida, A.
• Format: Article
• Language: English
• Subjects: Bi–Cs; Bi–Tm; CALPHAD; Computation; Computer simulation; First-principles calculations; Formations; Liquid phases; Mathematical models; Phase diagram; Phase transformations; Thermodynamics
• ISSN: 0364-5916
• DOI: 10.1016/j.calphad.2014.11.002

A combined first-principles and thermodynamic study of the Bi–Cs and Bi–Tm systems has been performed and a self-consistent thermodynamic database has been obtained. The enthalpies of formation of Bi2Cs, Bi4Cs5, Bi2Cs3, BiCs3, BiTm and Bi3Tm5 are computed via density functional theory using the VASP code. The CALPHAD assessment of Bi–Cs and Bi–Tm systems was then performed by considering both the first-principles computed enthalpies of formation and the experimental phase equilibrium data. The liquid phase of the Bi–Tm system was modeled with Redlich–Kister polynomial, while the associate model was used to describe the short-range ordering behavior of the Bi–Cs liquid phase. The six intermetallics compounds in the two systems are described as stoichiometric phases. An agreement between the calculated results and experimental data was obtained. •Enthalpies of the Bi–Cs and Bi–Tm compounds were obtained by first-principles calculations.•Bi–Cs and Bi–Tm binary systems were assessed by the CALPHAD technique.•A coherent set of thermodynamic parameters was obtained for both systems.