| Summary: | 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 Mg<sub>23</sub>Al<sub>30</sub> 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 Mg<sub>23</sub>Al<sub>30</sub> under pressure. The decreasing range of <i>c</i> is greater than that of <i>a</i>, which indicates that the material has anisotropy. Mg and Al atoms in the Mg<sub>23</sub>Al<sub>30</sub> structure are characterized by metal bonds. It can be concluded that Mg<sub>23</sub>Al<sub>30</sub> not only behaves as a stable crystal structure but also has good elastic stability. After determined the ratio of the <i>G</i>/<i>B</i> criterion, Mg<sub>23</sub>Al<sub>30</sub> belongs to the ductile materials. When treated with pressure in the range of 0–6 GPa, the volume modulus <i>B</i>, Young’s modulus <i>E</i> and shear modulus <i>G</i> of Mg<sub>23</sub>Al<sub>30</sub> materials all increase with the pressure, which show its excellent mechanical stability.
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