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Magnesium aluminum alloy has a broad potential utilization because of its high specific stiffness, specific strength, excellent anti-vibration performance and good impact resistance. The main reason for the weakness of the welding strength of magnesium/aluminum as dissimilar metals during the welding process is the Mg23Al30 intermetallic compound. In the present article, first principle calculation methods are introduced to study the thermodynamic properties, structural stability, electronic structure, elastic properties and performance of Mg23Al30 under pressure. The decreasing range of c is greater than that of a, which indicates that the material has anisotropy. Mg and Al atoms in the Mg23Al30 structure are characterized by metal bonds. It can be concluded that Mg23Al30 not only behaves as a stable crystal structure but also has good elastic stability. After determined the ratio of the G/B criterion, Mg23Al30 belongs to the ductile materials. When treated with pressure in the range of 0–6 GPa, the volume modulus B, Young’s modulus E and shear modulus G of Mg23Al30 materials all increase with the pressure, which show its excellent mechanical stability.

The Electronic Structural and Elastic Properties of Mg23Al30 Intermediate Phase under High Pressure