Molecular dynamic simulation of binary ZrxCu100−x metallic glass thin film growth

Abstract

In this work, we employed classical molecular dynamics simulations model to study Zr x Cu 100-x (3 ≤ x ≤ 95) metallic glass films deposited on a silicon (100) substrate. Input data were chosen to fit with the experimental operating conditions of a magnetron sputtering deposition system. The growth evolution is monitored with variable compositions of the incoming atom vapor. The Zr-Zr, Cu-Cu and Zr-Cu interactions are modeled with the Embedded Atom Method (EAM), the Si-Si interaction with Tersoff potential, the Zr-Si and Cu-Si interactions with Lennard-Jones (12-6) potential. Different film morphology and structure were detected and analyzed when the Zr to Cu ratio is varied. The results are compared with X-ray diffraction and Scanning Electron Microscopy analyses of experimentally deposited thin films by magnetron sputter deposition process. Both simulation and experiment results show that the structure of the Zr x Cu 100-x film varies from crystalline to amorphous depending on the elemental composition.

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

“…We use the modified Thompson formula (detailed in Supplementary) to calculate the mean kinetic energy [38] of the incoming Zr and Cu atoms. We examine three different experimental conditions (Table 1).…”

Toward cluster-assembled metallic glasses

“…28 29 In a recent study Xie et al also fabricated glassy films of Zr x Cu 100−x (20 < x < 80) alloys by magnetron sputtering. 30 Almyras et al have studied the deposition mechanism and the formation of glassy thin films in Cu-Zr system. They found that simultaneous deposition of both metals leads to formation of an amorphous film whereas sequential deposition results in crystalline films.…”

“…It is known that with increasing Zr content the position of the first halo in XRD patterns 30 and the crystallization temperature 49 50 of Cu x Zr 100−x glassy films is generally shifted to lower diffraction angles and temperatures, respectively. As shown in Figure 4, the strong peak of the underlying amorphous BK7 substrate dominates the range of diffraction angles ( = 10-20 degrees) in our experiments where the first halo of the Zr-rich phase would be located.…”

Tuning the antimicrobial behaviour of Cu85Zr15 thin films in “wet” and “dry” conditions through structural modifications

“…The microstructure of the thin film also depends on its chemical composition since the glass forming ability is compositiondependent. For example, co-sputtered binary Zr x Cu 100-x thin films [21] containing more than 80 at. % Zr or Cu are crystalline while for intermediate compositions they exhibit a low order phase (i.e., amorphous) according to both experimental results and molecular dynamic simulations.…”