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

J. M. Fiorani; M. Siblani; J. M. Joubert; C. Barreteau; J. C. Crivello; N. David; M. Vilasi

doi:10.1016/j.calphad.2024.102665

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

J. M. Fiorani, M. Siblani, J. M. Joubert, C. Barreteau, J. C. Crivello, N. David, M. Vilasi

Research output: Contribution to journal › Article › peer-review

Abstract

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, D0₁₉ and MoPt₂) 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, D0₁₉/A3 and MoPt₂/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.

Original language	English
Article number	102665
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	84
DOIs	https://doi.org/10.1016/j.calphad.2024.102665
Publication status	Published - 1 Mar 2024
Externally published	Yes

Keywords

Ab initio calculations
CALPHAD
Mo–Pt
New approach to the compound energy formalism (NACEF)
Order/disorder transitions
Thermodynamic modeling

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10.1016/j.calphad.2024.102665

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title = "Thermodynamic modeling of the Mo–Pt system based on the NACEF approach",

abstract = "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, D019 and MoPt2) 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, D019/A3 and MoPt2/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.",

keywords = "Ab initio calculations, CALPHAD, Mo–Pt, New approach to the compound energy formalism (NACEF), Order/disorder transitions, Thermodynamic modeling",

author = "Fiorani, \{J. M.\} and M. Siblani and Joubert, \{J. M.\} and C. Barreteau and Crivello, \{J. C.\} and N. David and M. Vilasi",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier Ltd",

year = "2024",

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doi = "10.1016/j.calphad.2024.102665",

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T1 - Thermodynamic modeling of the Mo–Pt system based on the NACEF approach

AU - Fiorani, J. M.

AU - Siblani, M.

AU - Joubert, J. M.

AU - Barreteau, C.

AU - Crivello, J. C.

AU - David, N.

AU - Vilasi, M.

PY - 2024/3/1

Y1 - 2024/3/1

N2 - 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, D019 and MoPt2) 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, D019/A3 and MoPt2/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.

AB - 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, D019 and MoPt2) 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, D019/A3 and MoPt2/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.

KW - Ab initio calculations

KW - CALPHAD

KW - Mo–Pt

KW - New approach to the compound energy formalism (NACEF)

KW - Order/disorder transitions

KW - Thermodynamic modeling

U2 - 10.1016/j.calphad.2024.102665

DO - 10.1016/j.calphad.2024.102665

M3 - Article

AN - SCOPUS:85183327960

SN - 0364-5916

VL - 84

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

M1 - 102665

ER -

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

Abstract

Keywords

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