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Kleiven, David
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Publications (5/5 displayed)
- 2022Thermodynamic investigation of phase transformation in Sn anode for magnesium batteriescitations
- 2020Density functional simulations of pressurized Mg-Zn and Al-Zn alloyscitations
- 2020Atomistic simulations of early stage clusters in AlMg alloyscitations
- 2019Atomistic simulations of early stage clusters in Al–Mg alloyscitations
- 2018Atomistic simulations of early stage clusters in AlMg alloyscitations
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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.