Abstract—Thermodynamic modeling of the Li-Rh and Tl-Tm systems was carried out via a hybrid approach of CALPHAD (CALculation of PHAse Diagrams) and first-principles calculations. The enthalpies of formation of LiRh, LiRh3, Tl3Tm, TlTm and Tl3Tm5 are computed via first-principles calculations by using the VASP code. The CALPHAD assessment of Li-Rh and Tl-Tm systems was then performed by considering both the first-principles computed enthalpies of formation and the experimental phase equilibrium data. The liquid phase was modeled with Redlich-Kister polynomial and the five intermetallics compounds were described as stoichiometric compounds. A consistent thermodynamic data set and phase diagrams for the Li-Rh and Tl-Tm systems are obtained.
Index Terms—CALPHAD, first-principles calculations, Li-Rh system, Tl-Tm system, phase diagrams.
Yassine Djaballah, Ahmed Said Amer, and Aissa Belgacem-Bouzida are with the Laboratory of Physical and chemical study of materials (LEPCM), Physics Department, Faculty of Science, University of Batna, Algeria (e-mail: ydjaballah@yahoo.fr, ahmed.saidamer@yahoo.fr, bouzida.aissa@yahoo.fr).
Şule Uğur and Gökay Uğur are with Physics Department, Faculty of Science, Gazi University, 06500, Teknikokullar, Ankara, Turkey (e-mail: suleugur@gazi.edu.tr, gokay@gazi.edu.tr).
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Cite: Yassine Djaballah, Ahmed Said Amer, Şule Uğur, Gökay Uğur, and Aissa Belgacem-Bouzida, "First-Principles Calculations and Thermodynamic Assessment of the Li-Rh and Tl-Tm Systems," International Journal of Materials, Mechanics and Manufacturing vol. 4, no. 2, pp. 135-139, 2016.
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