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Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model

Pohl, Johan and 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, Elsevier, pp. 4140-4147, 57, (14), [Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645409...],
[Article]

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.

Item Type: Article
Erschienen: 2009
Creators: Pohl, Johan and Albe, Karsten
Title: Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model
Language: English
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.

Journal or Publication Title: Acta Materialia
Volume: 57
Number: 14
Publisher: Elsevier
Uncontrolled Keywords: Platinum-group alloys, Intermetallic phases, Order–disorder phenomena, Phase diagrams, Monte Carlo techniques
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 22 Feb 2012 16:17
Official URL: http://www.sciencedirect.com/science/article/pii/S1359645409...
Identification Number: doi:10.1016/j.actamat.2009.05.025
Related URLs:
Funders: 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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