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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Murphy, St
Lancaster University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2018Simulating electronically driven structural changes in silicon with two-temperature molecular dynamicscitations
- 2017Dislocation loop formation by swift heavy ion irradiation of metalscitations
- 2016The influence of alloying elements on the corrosion of Zr alloyscitations
- 2015Accommodation of tin in tetragonal ZrO2citations
- 2013Hydrogen solubility in zirconium intermetallic second phase particlescitations
- 2013The stability of alloying additions in Zirconiumcitations
- 2013Vacancies and defect levels in III-V semiconductorscitations
- 2013Hydrogen accommodation in Zr second phase particlescitations
Places of action
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article
The stability of alloying additions in Zirconium
Abstract
<p>The interactions of Cr, Fe, Nb, Ni, Sn, V and Y with Zr are simulated using density functional theory. Thermodynamic stabilities of various different Zr based intermetallic compounds, including multiple Laves phase structures and solutions of alloying additions in both alpha and beta-Zr were investigated. The thermodynamic driving forces in this system can be correlated with trends in atomic radii and the relative electronegativities of the different species. Formation energies of Fe, Ni and Sn based intermetallic compounds were found to be negative, and the Zr2Fe and Zr2Ni intermetallics were metastable. Most elements displayed negative energies of solution in beta-Zr but positive energies in the alpha-phase, with the exception of Sn (which was negative for both) and Y (which was positive for both). Solutions formed from intermetallics showed a similar trend. (C) 2013 Elsevier B.V. All rights reserved.</p>