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.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.