Abstract
Ab inito calculations for the total energy and bulk properties of Al3X (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 Al3X binary alloy system shows that the best combinations of mechanical and thermodynamic properties are realized with the transition metal aluminides (Al3Sc and Al3Zr). More specifically, Al3Zr tends to be more mechanically stable, while Al3Sc is convincingly the most thermally stable phase. On the other hand, Al3Mg stands out only in terms of ductility.
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