Surface properties of the Cu50Zr50 metallic glass decorated with icosahedral CuxZr100−x (0 < x < 100) clusters by molecular dynamics simulations

We present Molecular Dynamics (MD) simulations results on the stability of CuxZr100–x (0 < x < 100) icosahedral clusters (ICO), of four different sizes (147, 309, 561, 923 atoms) that were softly landed on the surface of the Cu50Zr50 metallic glass. From the calculated clusters’ geometrical characteristics of the equilibrated systems, e.g. gyration radii, locations ICOs’ center masses, etc., it came out that the deposited clusters become more stabilized preserving their initial structural symmetry as the number of Zr atoms and the cluster’s size are increasing. Moreover, we found that significant alterations in the surface energies are induced by the deposited ICOs, which depend on ICOs’ size and on their stoichiometry, the Zr-rich ICOs stabilizing the resulting systems. The Cu-based ICOs increase the surface energies by as much as 30% in the case of 923 atoms ICO. The present results may be of use in the design of coatings suitable for functional applications.