Development and Testing of MEAM Potential for Al-Mg Alloys

A MEAM potential for Al-Mg alloys was developed based on the elastic and structural properties determined from ab-initio calculations. Transferability of the new potential was tested by comparing various bulk, surface, and point defect properties with ab-initio simulations. Volume-energy dependence of Al and Mg in fcc, hcp, bcc and simple cubic crystal structures from MEAM and ab-initio simulations was determined. Heat of formation for Al-Mg crystals with several different stoichiometries and structures was calculated using both methods. Surface formation, stacking faults, and adsorption energies were also compared. For point defects calculations, a close agreement of vacancy formation energies, interstitial and substitutional point defect energies was found.