Effect of Graphene on Nickel Surface Relaxation: Molecular Dynamics Simulation

Sergiy Konorev, Vitalii Yanchuk,Ivan Kruhlov, Andrii Orlov,Sergii Sidorenko,Igor Vladymyrskyi,Sergey Prikhodko, Svitlana Voloshko

Lubricants(2023)

引用 0|浏览1
暂无评分
摘要
The effect of graphene (GR) on Ni surface relaxation and reconstruction in three different substrate orientations, {111}, {001}, and {011}, at two different temperatures, 300 K and 400 K, was studied using molecular dynamics simulation. The change in the interplanar distances of the substrate and redistribution of Ni and C atoms in a direction perpendicular to the surface was compared with the equilibrium state of GR and bulk Ni, in the absence of the counterpart. The surface reconstruction for the GR/Ni system was analyzed based on the calculated radial pair distribution functions of Ni and C atoms. The surface roughness was visualized using 2D atomic distribution maps. The introduction of GR on the Ni surface in any crystallographic orientation decreases the maximum modification of interplanar spacing compared to the bulk by less than 1%. For the studied substrate orientations and temperatures, it was found that the most densely packed {111} orientation of the Ni base provides minimal changes in the structural parameters of both counterparts at 400 K. Additionally, the system formed by GR deposition on Ni {111} at 400 K is characterized by the least roughness.
更多
查看译文
关键词
molecular dynamic simulation,interplane distance,graphene,surface relaxation,surface reconstruction,packing density
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要