Investigating the β-Mg17Al12 Alloy under Pressure Using First-Principles Methods: Structure, Elastic Properties, and Mechanical Properties

Calculations of first principles were employed to explore the elastic constants of the β-Mg17Al12 intermetallic complex under pressure, along with several related physical parameters, including the bulk modulus, the shear modulus, Young’s modulus, Poisson’s ratio, and the anisotropy index. The volume of the β-Mg17Al12 crystal in the ground state was V0 = 1180.353 Å3, and the lattice parameter was 10.57 Å. This is in agreement with the available results in the literature, which indicate that the calculations were correct. The three independent elastic constants, C11, C12, and C44, increased with increasing pressure. The bulk modulus B, shear modulus G, and Young’s modulus E increased with increasing pressure, indicating that the bulk deformation resistance, shear deformation resistance, and stiffness of the β-Mg17Al12 phase increased with increasing pressure. The phase had a B/G > 1.75 and a Poisson’s ratio of ν > 0.26 and increased with pressure, indicating that the β-Mg17Al12 crystals were ductile and that the ductility increased with pressure. The Cauchy pressure C12–C44 increased with increasing pressure. The anisotropy coefficients A(100) and A(110) deviated further from 1, and the anisotropy increased. The electronic structure calculations showed that the total density of the states (TDOS) was achieved mainly by the Mg-3p and Al-3p states, and the total density of states moved toward the higher energy regions under pressure, with enhanced interatomic bonding, leading to an increase in the elastic constants and ultimately to an increase in each physical property with increasing pressure.