First-principles density functional calculations for Mg alloys: A tool to aid in alloy development

In studying the thermodynamics and phase stability of Mg alloys, one is often confronted with the lack of accurate, quantitative experimental data. This deficiency can be partially rectified via first-principles calculations based on density functional theory. In this paper, we will illustrate the utility of first-principles energetics for Mg alloys using three case studies (i) formation energies of ordered/disordered solid phases; (ii) solute–vacancy binding energies in Mg; (iii) point defect formation energies of β-Mg17Al12. These first-principles calculations can provide highly accurate thermodynamic and kinetic information for Mg alloys.