Abstract
In an effort to reveal the common local structural feature associated with the off-stoichiometry in Mg–Al intermetallic compounds, the occupation mechanism of anti-site defects in Mg17Al12 and MgAl2-C36 are investigated via the first-principles method concentrated on both energetics and electronic structures. Combined the energetic effect of anti-site defects on the structural stability with bonding characteristics in the off-stoichiometric compositions, the common local structural feature is exhibited by the structural motif that Al bonded skeleton perpendicular to the Mg hexagon. Further, such structural motif is embedded into both fcc-Al and hcp-Mg to construct Mg–Al supersaturated solid solution system, and the obtained formation energies in these cases are favored over the corresponding special quasi-random structures. Thus, we suggest that the local structural feature shared by the two off-stoichiometric compounds might be universal in Mg–Al alloys, from the intermetallic compounds to supersaturated solid solutions.
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