Thermodynamic Modeling of the Praseodymium-Thallium System Using CALPHAD and Ab Initio Calculations

Meriam Boulgana

doi:10.1007/s11669-025-01216-0

Thermodynamic Modeling of the Praseodymium-Thallium System Using CALPHAD and Ab Initio Calculations

2025-11-01

0

PRE

AI

M

Meriam Boulgana *

M

Mohamed Idbenali

N

N. Selhaoui

F

Fatima-ezzahra Kerkoubi

M

Mustapha Ait Boukideur

DOI：10.1007/s11669-025-01216-0

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Abstract

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In this work, we present a thermodynamic assessment of the praseodymium-thallium (Pr-Tl) binary system using the CALPHAD method, supported by ab initio calculations based on density functional theory (DFT) via the WIEN2k code. Due to the limited availability of experimental thermodynamic data for this system, six intermetallic compounds Pr3Tl, Pr2Tl, Pr5Tl3, PrTl, Pr3Tl5, and PrTl3, were analyzed using a combined computational approach.Their crystallographic structures were verified through comparison between DFT calculations and existing literature. Sublattice models and Gibbs energy formulations incorporating excess terms were employed to represent the compounds, five of which exhibit homogeneity ranges. The developed thermodynamic model successfully reproduces phase boundaries, solubility limits, and formation enthalpies in good agreement with both experimental observations and ab initio predictions. This integrated approach offers a consistent and reliable thermodynamic description of the Pr-Tl system and serves as a useful framework for future studies on rare-earth-thallium-based materials.

Keywords:

Thermodynamic modeling

CALPHAD method

Ab initio calculations

Rare-earth alloys

Enthalpy of formation

Thermodynamic Modeling of the Praseodymium-Thallium System Using CALPHAD and Ab Initio Calculations

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