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In this work, using the first-principles method, the alloying stability, electronic structure, and elastic properties of Al-based intermetallics were investigated. It was found that these alloys have a strong alloying ability and structural stability due to the negative formation energies and the cohesive energies. The valence bonds of these intermetallic compounds are attributed to the valence electrons of Cu 3δ states for AlCu 3 , Cu 3δ and Zr 4δ states for AlCu 2 Zr, and Al 3s, Zr 5s and 4δ states for AlZr 3 , respectively. Furthermore, the correlation between elastic properties of these intermetallic compounds and their electronic structures was revealed. The results show that structural parameters and elastic properties such as bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy agreed well with experimental results.

Theoretical investigations on correlations between elastic behavior of Al-based alloys and their electronic structures