Combined Molecular Dynamics (MD) and Monte Carlo (MC) simulations for the plasma-enhanced deposition of (ultra)nanocrystalline diamond ((U)NCD) films.

We wish to study the deposition process of (ultra)nanocrystalline diamond films, formed by microwave plasmas, by means of molecular dynamics simulations. We will use the Brenner interaction potential for hydrocarbons. To simulate the deposition process in a realistic way, we wish to develop also Monte Carlo simulations, to describe the relaxation of the system to a thermodynamically more favorable configuration. These Monte Carlo simulations will be coupled to the molecular dynamics simulations. We wish to investigate, among others, the influence of substrate temperature, applied bias to the substrate and gas mixture.

Keywords:MONTE CARLO SIMULATIONS, MOLECULAR DYNAMICS, PLASMA DEPOSITION, NANOMATERIALS, COMPUTER SIMULATIONS, NANOCRYSTALS, NANOSCIENCE

Disciplines:Applied mathematics in specific fields, Classical physics, Physics of gases, plasmas and electric discharges, Physical chemistry