Cluster characteristics and physical properties of binary Al–Zr intermetallic compounds from first principles studies

Abstract

The cluster characteristics and physical properties of binary Al–Zr intermetallics have been studied in this work by performing first principles calculations. Our investigations indicate that there is a linear dependence between the mass density and Zr-content for these Al–Zr intermetallics. Besides, the coordination number of characteristic principal clusters corresponding to these Al–Zr crystalline phases varies from 10 to 16, and the local atomic structural characteristics of Al–Zr alloys can be properly reflected via the principal clusters. Results on formation energies and elastic constants reveal that these Al–Zr intermetallics are thermodynamically and mechanically stable, among which Al2Zr possesses the largest elastic modulus and the highest hardness. Except for AlZr2 and AlZr3, the other Al–Zr intermetallics are brittle phases by comparison. Furthermore, studies on electric properties suggest that all of these Al–Zr intermetallics studied here are conductive phases.