#5686. Theoretical insights into the crystal and fundamental properties of MgAl9Zn compound: First-Principles calculations

August 2026publication date
Proposal available till 23-05-2025
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Journal’s subject area:
Computational Mathematics;
Computer Science (all);
Physics and Astronomy (all);
Mechanics of Materials;
Chemistry (all);
Materials Science (all);
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Abstract:
Mg-Al-Zn series Alloys are a very significant class of magnesium alloys and play a vital role in future industrial and economic development due to its outstanding physical properties, such as excellent machinability, fine corrosion resistance, low cost-effectiveness, and so on. However, the structural phase transition mechanism and the evolution of electronic, mechanical and thermal properties under high pressure remain poorly known. Here, we have searched a series of crystal structures of MgAl9Zn alloy compound at pressure range from 0 GPa to 200 GPa by CALYPSO method.
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