Thermodynamic modeling of the Mo–Pt system based on the NACEF approach - Université de Lorraine
Article Dans Une Revue Calphad Année : 2024

Thermodynamic modeling of the Mo–Pt system based on the NACEF approach

J.M. Fiorani
M. Siblani
  • Fonction : Auteur
Nicolas David
M. Vilasi

Résumé

The present work reports on a thermodynamic modeling of the Mo-Pt system using a combined first-principles/ CALPHAD approach. First-Principles (FP) calculations are performed to obtain the enthalpies of formation for the four ordered phases of the system (A15, B19, D0 19 and MoPt 2 ) at 0 K. The liquid, bcc, fcc and hcp phases have been modeled as substitutional solutions where the excess term is in the form of the Redlich-Kister polynomial. The four ordered phases are modeled using the NACEF approach taking into account the three order-disorder transitions (B19/A3, D0 19 /A3 and MoPt 2 /A1). FP calculations, experimental phase equilibria and site occupancies data are used to evaluate the model parameters. The thermodynamic description of the Mo-Pt system obtained in this work agree well with all the available data with a limited number of parameters used.

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Dates et versions

hal-04687349 , version 1 (05-09-2024)

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Identifiants

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J.M. Fiorani, M. Siblani, J. -M. Joubert, C. Barreteau, J.-C. Crivello, et al.. Thermodynamic modeling of the Mo–Pt system based on the NACEF approach. Calphad, 2024, 84, pp.102665. ⟨10.1016/j.calphad.2024.102665⟩. ⟨hal-04687349⟩
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