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Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part II: Modeling of osmium-platinum system at high pressure/high temperature

  • In Part I of this paper, we have described a modification brought to the model of Lu (X.-G. Lu et al., Comput. Coupling Phase Diagr. Thermochem. 29 (2005) 49–55) in order to avoid extrapolation problems at high pressure and temperature. We now extend this approach to the study of a binary system: Os–Pt. For this, a complete description (equation of state) of Os at high pressure/high temperature is provided including the liquid phase. The thermodynamic assessment of the system Os–Pt has been carried out at ambient pressure by the Calphad method. All this study has been supported by first principles, special quasi-random structure (including under high pressure) and phonon calculations. Finally, using the high pressure description of metastable structures (hcp Pt and fcc Os), we have been able to obtain by extrapolation a complete description of Os–Pt system up to 500 GPa. Recent experimental data for Os–Pt system obtained up to 50 GPa at various temperatures up to 2300 °C may us allowIn Part I of this paper, we have described a modification brought to the model of Lu (X.-G. Lu et al., Comput. Coupling Phase Diagr. Thermochem. 29 (2005) 49–55) in order to avoid extrapolation problems at high pressure and temperature. We now extend this approach to the study of a binary system: Os–Pt. For this, a complete description (equation of state) of Os at high pressure/high temperature is provided including the liquid phase. The thermodynamic assessment of the system Os–Pt has been carried out at ambient pressure by the Calphad method. All this study has been supported by first principles, special quasi-random structure (including under high pressure) and phonon calculations. Finally, using the high pressure description of metastable structures (hcp Pt and fcc Os), we have been able to obtain by extrapolation a complete description of Os–Pt system up to 500 GPa. Recent experimental data for Os–Pt system obtained up to 50 GPa at various temperatures up to 2300 °C may us allow to validate our modeling approach.zeige mehrzeige weniger

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Metadaten
Autor*innen:J.M. Joubert, J.C. Crivello, Kirill YusenkoORCiD
Dokumenttyp:Zeitschriftenartikel
Veröffentlichungsform:Verlagsliteratur
Sprache:Englisch
Titel des übergeordneten Werkes (Englisch):Calphad-Computer Coupling of Phase Diagrams and Thermochemistry
Jahr der Erstveröffentlichung:2021
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.3 Strukturanalytik
Verlag:Elsevier
Jahrgang/Band:74
Erste Seite:102311
DDC-Klassifikation:Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten
Freie Schlagwörter:High-pressure; Phase diagrams
Themenfelder/Aktivitätsfelder der BAM:Material
DOI:10.1016/j.calphad.2021.102311
Verfügbarkeit des Dokuments:Datei im Netzwerk der BAM verfügbar ("Closed Access")
Datum der Freischaltung:13.12.2021
Referierte Publikation:Ja
Datum der Eintragung als referierte Publikation:13.12.2021
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