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.

Graphical abstractSnapshot showing an equilibrated 923 atoms Zr Icosahedral cluster on the glassy surface. It can be seen that the cluster preserves its structural characteristics exhibiting high aspect ratio.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Cu50Zr50 metallic glass modifications induced by deposited icosahedral CuxZr(1–x) clusters. ► Zr-rich clusters are more stable than Cu-rich and stabilize the glassy surface. ► Zr-rich clusters increase the effective surface area and decrease the surface energy. ► Indication of possible activation of the glassy surface. ► These findings may be of use for the design of selective catalysts.