Thermodynamic remodeling of the Al–Pt system towards an assessment of the Al–Ni–Pt system

Xuan L. Liu, Greta Lindwall, Richard Otis, Hojong Kim, Zi-kui Liu

Research output: Contribution to journalArticle

Abstract

The thermodynamic CALPHAD description of the Al–Pt system is remodeled. The four sub-lattice (4SL) model for the ordered/disordered fcc and bcc phases is adopted resulting in improved agreement with experiment and first-principles information compared to previous descriptions. First-principles calculations are performed and the results are used in addition to available experimental data as input for the modeling. Modeling results agree well with most experimental phase equilibria and thermochemical data compiled. Special attention is also paid to the metastable phase diagrams to ensure that the parameters obtained in the modeling do not present unphysical results in the metastable regime. The obtained fcc and bcc descriptions are converted to two sublattice (2SL) models to enable combination with available multi-component Ni-base superalloy descriptions. The converted Al–Pt system is extended into the Al–Ni–Pt ternary system to study its extrapolation characteristics using available thermodynamic and thermochemical data. It is found that the 2SL model is not adequate in capturing the thermodynamic behavior of the fcc-based phases found in the ternary Al–Ni–Pt system. Possible approaches for future work is discussed.

Original languageEnglish (US)
Pages (from-to)88-102
Number of pages15
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume55
DOIs
StatePublished - Dec 1 2016

Fingerprint

Thermodynamics
Ternary systems
Metastable phases
Superalloys
Extrapolation
Phase equilibria
Phase diagrams
Experiments

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

@article{81b4a62983a047fe9c0becdf7c5892c0,
title = "Thermodynamic remodeling of the Al–Pt system towards an assessment of the Al–Ni–Pt system",
abstract = "The thermodynamic CALPHAD description of the Al–Pt system is remodeled. The four sub-lattice (4SL) model for the ordered/disordered fcc and bcc phases is adopted resulting in improved agreement with experiment and first-principles information compared to previous descriptions. First-principles calculations are performed and the results are used in addition to available experimental data as input for the modeling. Modeling results agree well with most experimental phase equilibria and thermochemical data compiled. Special attention is also paid to the metastable phase diagrams to ensure that the parameters obtained in the modeling do not present unphysical results in the metastable regime. The obtained fcc and bcc descriptions are converted to two sublattice (2SL) models to enable combination with available multi-component Ni-base superalloy descriptions. The converted Al–Pt system is extended into the Al–Ni–Pt ternary system to study its extrapolation characteristics using available thermodynamic and thermochemical data. It is found that the 2SL model is not adequate in capturing the thermodynamic behavior of the fcc-based phases found in the ternary Al–Ni–Pt system. Possible approaches for future work is discussed.",
author = "Liu, {Xuan L.} and Greta Lindwall and Richard Otis and Hojong Kim and Zi-kui Liu",
year = "2016",
month = "12",
day = "1",
doi = "10.1016/j.calphad.2016.08.002",
language = "English (US)",
volume = "55",
pages = "88--102",
journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",
issn = "0364-5916",
publisher = "Elsevier Limited",

}

Thermodynamic remodeling of the Al–Pt system towards an assessment of the Al–Ni–Pt system. / Liu, Xuan L.; Lindwall, Greta; Otis, Richard; Kim, Hojong; Liu, Zi-kui.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 55, 01.12.2016, p. 88-102.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Thermodynamic remodeling of the Al–Pt system towards an assessment of the Al–Ni–Pt system

AU - Liu, Xuan L.

AU - Lindwall, Greta

AU - Otis, Richard

AU - Kim, Hojong

AU - Liu, Zi-kui

PY - 2016/12/1

Y1 - 2016/12/1

N2 - The thermodynamic CALPHAD description of the Al–Pt system is remodeled. The four sub-lattice (4SL) model for the ordered/disordered fcc and bcc phases is adopted resulting in improved agreement with experiment and first-principles information compared to previous descriptions. First-principles calculations are performed and the results are used in addition to available experimental data as input for the modeling. Modeling results agree well with most experimental phase equilibria and thermochemical data compiled. Special attention is also paid to the metastable phase diagrams to ensure that the parameters obtained in the modeling do not present unphysical results in the metastable regime. The obtained fcc and bcc descriptions are converted to two sublattice (2SL) models to enable combination with available multi-component Ni-base superalloy descriptions. The converted Al–Pt system is extended into the Al–Ni–Pt ternary system to study its extrapolation characteristics using available thermodynamic and thermochemical data. It is found that the 2SL model is not adequate in capturing the thermodynamic behavior of the fcc-based phases found in the ternary Al–Ni–Pt system. Possible approaches for future work is discussed.

AB - The thermodynamic CALPHAD description of the Al–Pt system is remodeled. The four sub-lattice (4SL) model for the ordered/disordered fcc and bcc phases is adopted resulting in improved agreement with experiment and first-principles information compared to previous descriptions. First-principles calculations are performed and the results are used in addition to available experimental data as input for the modeling. Modeling results agree well with most experimental phase equilibria and thermochemical data compiled. Special attention is also paid to the metastable phase diagrams to ensure that the parameters obtained in the modeling do not present unphysical results in the metastable regime. The obtained fcc and bcc descriptions are converted to two sublattice (2SL) models to enable combination with available multi-component Ni-base superalloy descriptions. The converted Al–Pt system is extended into the Al–Ni–Pt ternary system to study its extrapolation characteristics using available thermodynamic and thermochemical data. It is found that the 2SL model is not adequate in capturing the thermodynamic behavior of the fcc-based phases found in the ternary Al–Ni–Pt system. Possible approaches for future work is discussed.

UR - http://www.scopus.com/inward/record.url?scp=84996538245&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84996538245&partnerID=8YFLogxK

U2 - 10.1016/j.calphad.2016.08.002

DO - 10.1016/j.calphad.2016.08.002

M3 - Article

VL - 55

SP - 88

EP - 102

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

SN - 0364-5916

ER -