Pohl, Johan ; Albe, Karsten (2009)
Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model.
In: Acta Materialia, 57 (14)
doi: 10.1016/j.actamat.2009.05.025
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The equilibrium phase diagram of solid Pt-Rh is calculated by means of semi-grand canonical lattice Monte Carlo simulations using thermodynamic integration. Configurational energies are described by a refined BOS model (bond-order simulation mixing), which is fitted to reference data obtained from first-principles calculations. The calculated equilibrium phase diagram shows the ordered face-centered cubic structure 40 and D0(22) structure as stable phases at low temperatures (<250 K) and has no miscibility gap at higher temperatures, which is in contrast to existing assumptions. The calculated short-range order parameters of the solid solution are in full agreement with experimental values and thus confirm that the BOS model provides a sound description of configurational energies. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2009 |
| Autor(en): | Pohl, Johan ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model |
| Sprache: | Englisch |
| Publikationsjahr: | August 2009 |
| Verlag: | Elsevier |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Materialia |
| Jahrgang/Volume einer Zeitschrift: | 57 |
| (Heft-)Nummer: | 14 |
| DOI: | 10.1016/j.actamat.2009.05.025 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S1359645409... |
| Kurzbeschreibung (Abstract): | The equilibrium phase diagram of solid Pt-Rh is calculated by means of semi-grand canonical lattice Monte Carlo simulations using thermodynamic integration. Configurational energies are described by a refined BOS model (bond-order simulation mixing), which is fitted to reference data obtained from first-principles calculations. The calculated equilibrium phase diagram shows the ordered face-centered cubic structure 40 and D0(22) structure as stable phases at low temperatures (<250 K) and has no miscibility gap at higher temperatures, which is in contrast to existing assumptions. The calculated short-range order parameters of the solid solution are in full agreement with experimental values and thus confirm that the BOS model provides a sound description of configurational energies. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| Freie Schlagworte: | Platinum-group alloys, Intermetallic phases, Order–disorder phenomena, Phase diagrams, Monte Carlo techniques |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 22 Feb 2012 16:17 |
| Letzte Änderung: | 05 Mär 2013 09:59 |
| PPN: | |
| Sponsoren: | We acknowledge generous grants of computer time by the Center for Scientific Computing at the Johann Wolfgang Goethe-University, Frankfurt, Germany. |
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