Structural characteristics of CuxZr100-x metallic glasses by Molecular Dynamics Simulations

We present Molecular Dynamics Simulations results on the micro-structural characteristics of the CuxZr100-x metallic glasses. In all stoichiometries studied, we found that the Cu-centered small icosahedral clusters (ICO) are a basic structured object present in the systems, while their number and their Cu content increases with Cu concentration. In addition, it came out that the solidification process upon cooling correlates with the ICO number evolution. These results are compared with ab-initio calculations within the Density Functional Theory for the clusters found. We anticipate that the present findings could help in understanding the micro-structure and the solidification processes in metallic glasses. (C) 2008 Elsevier B.V. All rights reserved.