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General Information
    • ISSN: 1793-8198
    • Frequency: Quarterly
    • DOI: 10.18178/IJMMM
    • Editor-in-Chief: Prof. K. M. Gupta, Prof. Ian McAndrew
    • Executive Editor: Ms. Cherry L. Chen
    • Abstracting/Indexing: EI (INSPEC, IET), Chemical Abstracts Services (CAS), Engineering & Technology Digital Library,  ProQuest, Crossref, Ulrich's Periodicals Directory, DOAJ, and Electronic Journals Library .
    • E-mail ijmmm@ejournal.net
Editor-in-chief
Prof. Ian McAndrew
Embry Riddle Aeronautical University, UK.
It is my honor to be the editor-in-chief of IJMMM. I will do my best to help develop this journal better.

IJMMM 2016 Vol.4(2): 135-139 ISSN: 1793-8198
DOI: 10.7763/IJMMM.2016.V4.241

First-Principles Calculations and Thermodynamic Assessment of the Li-Rh and Tl-Tm Systems

Yassine Djaballah, Ahmed Said Amer, Şule Uğur, Gökay Uğur, and Aissa Belgacem-Bouzida
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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