Study on mechanical behavior and electronic structures of Al–Cu intermetallic compounds based on first-principles calculations

In this paper, we use first-principles calculations to study the correlation between mechanical behaviors and electronic structures of Al–Cu intermetallic compounds. We find that in general, the ductility of intermetallic compounds decreases with the increase in Cu content, while the corresponding work function increases but densities of states decrease. Moreover, homogeneous and symmetrical or small anisotropic charge distributions correspond to small brittleness. The present study therefore suggests that the primary origin of brittleness in intermetallic compounds can be well related to their electronic structures.