| People | Locations | Statistics |
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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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Laasonen, Kari
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Topics
Publications (14/14 displayed)
- 2024Modelling the growth reaction pathways of zincone ALD/MLD hybrid thin films : a DFT studycitations
- 2024Modelling the growth reaction pathways of zincone ALD/MLD hybrid thin films: a DFT studycitations
- 2022High-quality graphene using boudouard reactioncitations
- 2020Atomistic simulations of early stage clusters in AlMg alloyscitations
- 2019Pushing the limit of Cs incorporation into FAPbBr 3 perovskite to enhance solar cells performancescitations
- 2019Composition-Tuned Pt-Skinned PtNi Bimetallic Clusters as Highly Efficient Methanol Dehydrogenation Catalystscitations
- 2019Atomistic simulations of early stage clusters in Al–Mg alloyscitations
- 2018Experimental and Computational Investigation of Hydrogen Evolution Reaction Mechanism on Nitrogen Functionalized Carbon Nanotubescitations
- 2018Atomistic simulations of early stage clusters in AlMg alloyscitations
- 2018Atomic Layer Deposition of Zinc Oxide: Study on the Water Pulse Reactions from First Principlescitations
- 2017Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principlescitations
- 2016Maghemite nanoparticles decorated on carbon nanotubes as efficient electrocatalysts for the oxygen evolution reactioncitations
- 2011Nitrogen-Doped Single-Walled Carbon Nanotube Thin Films Exhibiting Anomalous Sheet Resistancescitations
- 2011Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growthcitations
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article
Atomistic simulations of early stage clusters in AlMg alloys
Abstract
The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for AlMg alloys with high accuracy (∼1 meV/atom). The atomistic simulations are used to model the AlMg phase diagram, phase boundaries and the initial solute clustering at different compositions and temperatures. The obtained free energies of formation for the FCC, HCP and γ-phase are in accordance with the experimental phase diagram. The calculations demonstrate the formation of Guinier-Preston (GP) zones of Al3Mg (L12 phase) within the Al matrix under varying conditions. The computed transition temperatures where the ordered structures dissolve are approximately 50K higher than experimental data. The free energy barriers associated with the formation of GP-zones increase as the solute (Mg) concentrations are reduced and the temperature is increased.