The role of alloying elements on the structural, mechanical and thermodynamic properties of Al₃X binary alloy system (X  =  Mg, Sc and Zr): first principle calculations

Ab inito calculations for the total energy and bulk properties of Al 3 X (X = Mg, Sc and Zr) have been carried out using the projected augmented-wave (PAW) method within the generalized gradient approximation (GGA). The structural, mechanical and thermodynamic properties are also determined using the Voigt–Reuss–Hill approximation. The present results are in good agreement with the experimental and other theoretical calculations obtained by other methods. The comparative study between aluminium and the aforementioned Al 3 X binary alloy system shows that the best combinations of mechanical and thermodynamic properties are realized with the transition metal aluminides (Al 3 Sc and Al 3 Zr). More specifically, Al 3 Zr tends to be more mechanically stable, while Al 3 Sc is convincingly the most thermally stable phase. On the other hand, Al 3 Mg stands out only in terms of ductility.