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, 57 (14), pp. 4140-4147. Elsevier, [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 |
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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 |
Journal 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 |
Corresponding Links: | |
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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