First-Principles Investigation into the Elastic Anisotropy and Thermodynamic Properties of the L12-Type ScAl3 Phase in Aluminum Alloys

This study investigates the elastic anisotropy and thermodynamic properties of the L12-type ScAl3 phase under extreme conditions (0–1500 K and 0–50 GPa) using first-principles calculations. The elastic constants were determined using a precise stress–strain method, with polycrystalline moduli derived via the Voigt–Reuss–Hill (VRH) approximation. A systematic analysis was conducted to characterize the elastic anisotropy of Young’s modulus, shear modulus, and Poisson’s ratio. Results demonstrate that ScAl3 is mechanically stable and exhibits near-perfect elastic isotropy (AU = 0.0001). Thermodynamic analysis via the quasi-harmonic Debye–Grüneisen model reveals that the phase maintains its structural integrity and significant heat resistance up to 1500 K, despite thermal softening. These findings provide theoretical insights into the physical nature of ScAl3 intermetallics and offer quantitative guidance for the design and thermal treatment of Sc-reinforced aluminum alloys in high-temperature aerospace applications due to their superior combination of strength and toughness.