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 |
|---|---|
| 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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