To achieve the controlled synthesis of high-quality graphene/nickel heterostructure in practice, the study of the atomistic mechanism of graphene growth on the Ni (110) facet whose lattice mismatches with graphene is indispensable. A series of molecular dynamics simulations based on the modified interatomic force field were performed to provide an insightful understanding of the process of graphene growth by chemical vapor deposition. Herein, the dissolution and precipitation mechanism of graphene in the initial stage of growth on Ni (110) has been demonstrated, followed by the dynamic evolution of graphene growth was elucidated. The effects of carbon deposit rate and annealing temperature on graphene growth were investigated in-depth, and the optimum carbon deposit rate and temperature in theory for homogeneous monolayer graphene growth on Ni (110) facet were determined. Furthermore, two self-healing routes of defects of embedded C-chain and C-heptagon for high-temperature catalyzed were analyzed. Lastly, the relevance of the chemical vapor deposition technique was discussed in terms of the actual deposition process. The theoretical investigations and practical discussions can provide an instructive reference for optimizing chemical vapor deposition processing conditions in preparing homogeneous monolayer graphene on the Ni (110) facet.

为了在实践中实现高质量石墨烯/镍异质结构的可控合成，研究石墨烯在与石墨烯晶格错配的Ni（110）晶面上生长的原子机制是必不可少的。进行了一系列基于改进的原子间力场的分子动力学模拟，以提供对石墨烯生长过程的深刻理解化学气相沉积。在此，已经证明了石墨烯在Ni（110）上生长初期的溶解和沉淀机制，随后阐明了石墨烯生长的动态演化。深入研究了碳沉积速率和退火温度对石墨烯生长的影响，确定了在Ni（110）晶面上均匀生长单层石墨烯理论上的最佳碳沉积速率和温度。此外，分析了嵌入C链和C-七边形缺陷在高温催化下的两种自愈途径。最后，从实际沉积过程的角度讨论了化学气相沉积技术的相关性。