Graphene Growth on Copper Substrate by LAMMPS Simulation

TL;DR

This paper presents a LAMMPS simulation study of graphene growth on copper, addressing previous issues in pressure stability and potential function selection, and providing new insights into deposition processes at different temperatures.

Contribution

It introduces a corrected and stable simulation system for graphene growth on copper, with optimized potential functions and detailed analysis of temperature effects.

Findings

Stable pressure system achieved in simulations

Deposition quality varies with temperature

Potential function parameters aligned with experimental data

Abstract

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.