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

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...