Implementation of hybrid Monte Carlo and molecular dynamics in nickel carbide production: recipe for graphene growth formation

This study concerns hybrid Monte Carlo and molecular dynamics (MD/MC) methods involving a recipe for creating nickel carbide that can be applied to the graphene growth process. The time-stamped force-bias Monte Carlo (tfMC) method was used for taking care of the bond switching (BS) rate due to the concentration of carbon atoms in the nickel catalyst. It was found that the hybrid MD/MC method promotes the nickel carbide system to vibrational bond switching. This study also revealed that carbon atoms in metal catalyst are not spread randomly but rather prefer to gather in groups. This phenomenon is not caused by the BS rate only, but also by cohesive–adhesive competition between carbon and nickel atoms.