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

Lu Xie (1) , Pascal Brault (1) , Anne-Lise Thomann (1) , Larbi Bedra (1)

1 GREMI - Groupe de recherches sur l'énergétique des milieux ionisés

In this work, we employed classical molecular dynamics simulations model to study ZrxCu100-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 ZrxCu100-x film varies from crystalline to amorphous depending on the elemental composition

Mots clés: Molecular dynamics simulation; thin film growth; metallic glass; nanoalloy; sputtering deposition

Domaines: Plasmas

Lu Xie, Pascal Brault, Anne-Lise Thomann, Larbi Bedra. Molecular dynamic simulation of binary ZrxCu100-x metallic glass thin film growth. Applied Surface Science, 2013, 274, pp.164 - 170. ⟨hal-00797237⟩