Graphene Growth on Copper Substrate by LAMMPS Simulation

We learned the atomic deposition simulation of LAMMPS independently, referenced and optimized the modeling ideas of several papers, used the (1 1 1) crystalline surface of Cu atoms as a substrate, deposited C atoms produced by methane cleavage to obtain graphene flakes, and analyzed the deposition rate and deposition quality at three temperatures, obtaining conclusions consistent with the process flow. We found that there were obvious problems in previous papers. After a certain period, the overall system pressure became excessively high, causing simulation crashes and preventing analysis of subsequent results. In addition, understanding of potential function selection was incomplete. Therefore, after correcting these issues, a simulation system with relatively stable pressure was constructed. In addition to the result analysis, a potential-function selection table is provided, with some parameters taken from prior experimental calculations and others obtained via DFT calculations.