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.

Mechanical Properties of Vacancy Tuned Carbon Honeycomb

“…MD method is widely used in many fields [ 19 , 20 ]. Here, Classical MD simulations are adopted to study the tensile behaviors by the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) package [ 21 ], while the structural analysis and post-processing are performed with OVITO [ 22 ].…”

Effect of Angle, Temperature and Vacancy Defects on Mechanical Properties of PSI-Graphene

“…MD method was widely used in many fields [29,30]. All studies in this paper were performed by MD simulations based on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) package [31].…”

Adsorption and Diffusion of Hydrogen in Carbon Honeycomb

“…The OVITO [34,35] package is used for structure and data analysis. In GCMC simulations the adsorption isotherms of hydrogen are calculated by balancing the chemical potential  with an imaginary ideal gas zone at specific temperature T and pressure P , which is defined as [36]:…”

“…After equilibrating the system at the corresponding temperature, the GCMC simulations were carried out to simulate hydrogen adsorption isotherms at 77 K, 153 K, 193 K, 253 K and 298 K by using the Large-scale Atomic Molecular Massively Parallel Simulator (LAMMPS) package (lammps-7 August 2019, Sandia National Laboratories, Albuquerque, USA) [33,34]. The Open Visualization Tool (OVITO) [35,36] package (3.0.0-dev646, the OVITO software, Darmstadt, GER) was used for structure and data analysis. In GCMC simulations the adsorption isotherms of hydrogen are calculated by balancing the chemical potential µ with an imaginary ideal gas zone at specific temperature T and pressure P, which is defined as [37]:…”