| 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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Akola, Jaakko
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (21/21 displayed)
- 2024Deposited PtGe clusters as active and durable catalysts for CO oxidationcitations
- 2024Graphite nucleation on (Al, Si, Mg)-nitrides : Elucidating the chemical interactions and turbostratic structures in spheroidal graphite cast ironscitations
- 2024Graphite nucleation on (Al, Si, Mg)-nitridescitations
- 2023Machine-learned model Hamiltonian and strength of spin-orbit interaction in strained Mg2X (X = Si, Ge, Sn, Pb)citations
- 2022Machine-learned model Hamiltonian and strength of spin-orbit interaction in strained Mg2X (X = Si, Ge, Sn, Pb)citations
- 2021Comparison of optical response from DFT random phase approximation and a low-energy effective modelcitations
- 2021Comparison of optical response from DFT random phase approximation and a low-energy effective model : Strained phosphorenecitations
- 2020Density functional simulations of pressurized Mg-Zn and Al-Zn alloyscitations
- 2020Strain-engineered widely tunable perfect absorption angle in black phosphorus from first principlescitations
- 2020Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenationcitations
- 2020Atomistic simulations of early stage clusters in AlMg alloyscitations
- 2019Highly ductile amorphous oxide at room temperature and high strain ratecitations
- 2019Highly ductile amorphous oxide at room temperature and high strain ratecitations
- 2019Ultrahigh-pressure form of Si O2 glass with dense pyrite-type crystalline homologycitations
- 2019Atomistic simulations of early stage clusters in Al–Mg alloyscitations
- 2018Atomistic simulations of early stage clusters in AlMg alloyscitations
- 2016Tuning electronic properties of graphene heterostructures by amorphous-to-crystalline phase transitionscitations
- 2015Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional studycitations
- 2015The Prototype Phase Change Material Ge2Sb2Te5citations
- 2003Close packing of clusterscitations
- 2001Metallic evolution of small magnesium clusters
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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.