Atomistic simulations of early stage clusters in Al Mg alloys
Source abstract
Abstract
Abstract The Cluster Expansion formalism based on Density Functional Theory (DFT) simulation data has been applied for Al Mg alloys with high accuracy ( ∼ 1 meV/atom). The atomistic simulations are used to model the Al Mg 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 Al 3 Mg (L 1 2 phase) within the Al matrix under varying conditions. The computed transition temperatures where the ordered structures dissolve are approximately 50 K 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.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Aluminum Alloy Microstructure Properties · Microstructure and mechanical properties · nanoparticles nucleation surface interactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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