Structural properties of ZrxCu90−xAl10 metallic glasses investigated by molecular dynamics simulations

In this work, we employed classical molecular dynamics simulations to study ZrxCu90−xAl10 metallic glasses with a wide metallic compositions ranging from 20% to 70%. Radial distribution functions were used to determine interactions between like and unlike bonds and the corresponding interatomic distances. The results showed evidence of short-range order (SRO) in Cu–Al and Al–Zr pairs. The average interatomic distance of the Cu–Al bond was observed to be shortened by 6% in all the systems studied. Analysis of coordination numbers (CNs) indicated that the total CN is nearly invariant in these systems. Finally, common neighbor analysis was conducted to determine icosahedral ordering. The result revealed that the addition of a low Al concentration to Zr–Cu alloys exhibits more prominent icosahedral ordering, except at the Zr-rich end.

► Six amorphous Zr–Cu–Al metals have been investigated by MD simulations.
► It has been found that the interactions of Al–Zr and Al–Cu are intensive.
► Zr–Cu–Al MGs have good icosahedral formation ability except for in the Zr-rich end.