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

In this work, we employed classical molecular dynamics simulations model to study ZrxCu100−x (3 ≤ x ≤ 95) metallic glass films deposited on a silicon (1 0 0) 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 ZrxCu100−x film varies from crystalline to amorphous depending on the elemental composition.