Sensitive Five-Fold Local Symmetry to Kinetic Energy of Depositing Atoms in Cu-Zr Thin Film Growth

Abstract

We have investigated the glass formation ability of Cu-Zr alloy by molecular dynamics simulation of the deposition process. The atomistic structures of ZrxCu100−x metallic glass films have been systematically examined under the growth conditions of hypereutectic-eutectic, near-eutectic, and hypoeutectic regions by the radial distribution function and simulated X-ray diffraction. The structure analysis using Voronoi polyhedron index method demonstrates the variations of short-range order and five-fold local symmetry in ZrxCu100−x metallic glass films with respect to the growth conditions. We manifest that the five-fold local symmetry is sensitive to the kinetic energy of the depositing atoms. There is positive correlation between the degree of five-fold local symmetry and glass forming ability. Our results suggest that sputtering conditions greatly affect the local atomic structures and consequential properties. The glass forming ability could be scaled by the degree of five-fold local symmetry. Our study might be useful in optimizing sputtering conditions in real experiments, as well as promising implications in material design of advanced glassy materials.

Keywords

• molecular dynamics simulation
• metallic glasses
• glass forming ability
• thin film growth
• five-fold local symmetry