Molecular dynamics study on the deposition of Ni/graphene composite film

Yan, Rong; Zhang, Lan; He, Hangyu

doi:10.1016/j.tsf.2021.138778

Cited by 10 publications

(4 citation statements)

References 41 publications

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“…Surface roughness has been widely employed to estimate the deposit quality of thin films, which is calculated using the root-mean-square (RMS) . The RMS is defined as .…”

Section: Resultsmentioning

confidence: 99%

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Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers

Dong

Wang

et al. 2022

J. Phys. Chem. C

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Recently, graphene oxide (GO) has been taken as a host for ultra-fast self-assembly of metal nanoparticles [Nat. Commun. 2016, 7, 12332] or synthesis of ultrathin and mechanically robust lithium foils [Nat. Energy 2021, 6, 790–798]. However, the main factors dominating preparations of these nanoconfined metals are still not clear. In this study, the crystal growth mechanism of copper (Cu) nanosheet-intercalated GO interlayers has been revealed by combining theoretical models with molecular dynamics simulations. Both the interlayer spacing and oxidation degree of GO play key roles in crystal growth velocities, which increase with increasing interlayer spacings but decrease with increasing oxidation degrees. The phenomenon is found to be a consequence of crystal growth being energetically favorable and a small ratio of interfacial van der Waals-affected zones for larger crystal thicknesses and strong hydrophilic properties of GO with higher oxidation degrees. In addition, more smooth surfaces have been observed for nanoconfined metals. These insights provide an effective method for generating nanocrystalline metals in a nanoconfined environment.

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“…Surface roughness has been widely employed to estimate the deposit quality of thin films, which is calculated using the root-mean-square (RMS) . The RMS is defined as .…”

Section: Resultsmentioning

confidence: 99%

“…Surface roughness has been widely employed to estimate the deposit quality of thin films, which is calculated using the root-mean-square (RMS) . The RMS is defined as . Here, Z i and Z represent the height of the i th surface atom and mean height of all surface atoms of the metal, respectively.…”

Section: Resultsmentioning

confidence: 99%

Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers

Dong

Wang

et al. 2022

J. Phys. Chem. C

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“…Nickel has exceptional corrosion resistance, high-temperature resistance, mechanical properties, and a certain degree of oxidation resistance. 1,2) The incorporation of various solid lubricating phases (such as MoS 2 , graphite, PTFE, and WS 2 ) 3,4) in forms like thin films or bulk materials into the Ni matrix significantly enhances both the mechanical and tribological performance of nickel matrix composite materials. These reinforcing materials have been extensively applied in aerospace, electronics, automotive, and other industries.…”

Section: Introductionmentioning

confidence: 99%

Surface and interface mechanical properties of inorganic nanolayers

Huang,

Lai,

Fang

2024

Jpn. J. Appl. Phys.

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This study investigates the effects of the indenter on nickel coated by MoS2 during nanoindentation and nanoscratch through molecular dynamics (MD) simulations. The effects of indenter size, indenter shape, and scratch angle on the deformation and wear mechanisms of the material were studied. The results show that the size and shape of the indenter have significant effects under nanoindentation and scratching. A larger indenter size can lead to a larger deformation zone and more dislocations inside the workpiece, and the friction coefficient also decreases as the radius of the indenter increases. The friction coefficient at different scratch angles is not significant difference, which indicates that in the case of the monolayer of MoS2 coating has weakly dependent on the lattice orientation. In addition, different indenter shapes will cause differences in stress concentration and penetration depth inside the workpiece. The trapezoidal indenter also shows a higher friction coefficient and wear rate.

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“…由 sp 2 杂化碳原子组成的石墨烯是一种蜂窝网状的二维纳米结构 [1] ，具有优异的导热性、拉伸强度和高硬度，是作为表面保护涂层的理想材料 [2] 。在石墨烯的众多合成方法中 [3,4] ，化学气相沉积 [5,6] (chemical vapor deposition, CVD) 显示了巨大的应用前景 [7,8] 。CVD 法具有较多可调的实验参数，包括温度、压力、衬底表面、碳源等，改变任何一个工艺参数都将极大地改变形成石墨烯的质量，这使得依赖实验探究生长石墨烯的机理与优化实验设计带来了困难。硬质合金是以 WC 为基底，Co 作粘结剂，具有高硬度时保持一定的韧性，普遍应用于刀具行业。涂层是提高刀具寿命以及加工精度的有效方法 [9][10][11] ，由涂层的材料特性可以分为"硬"涂层和"软"涂层。其中"硬"涂层，提高刀具的硬度和良好的化学稳定性； "软"涂层通过与基材表面形成润滑层以降低摩擦系数，达到降低切削温度的目的。石墨烯的层状结构切变强度低，非常适合用于刀具的润滑涂层。Liu 等 [12] 人通过高温裂解甲烷在硬质合金表面成功沉积了石墨烯薄膜，总结了硬质合金中钴含量和甲烷流速对石墨烯生长的影响。研究表明当硬质合金的钴含量为 8 %时，可以通过调节甲烷流量得到多层石墨烯或石墨烯与 a-C:H 的混合膜，并指明了石墨烯的形成机制以直接生长为主。由于实验研究无法得到石墨烯形成过程中的微观结构，模拟计算的作用日益突出，分子动力学(molecular dynamics, MD)模拟方法可以直观的观察到石墨烯的形成过程 [13] ，是对实验的优化和理论的指导 [14] 。通过建立不同的模型模拟各种材料的沉积过程 [15] ，由模拟结果观察薄膜的生长过程，分析薄膜的结构及形成机理 [16] 。Kametani N 等 [17] 人对 DLC(diamond-like carbon, DLC)膜的沉积过程进行了分子动力学模拟，阐明了残余应力的产生机理，介绍了 sp 2 和 sp 3 与 DLC 薄膜中残余应力的关系。Nasim M 等 [18] 人模拟了石墨烯薄片在动力学喷涂的过程，研究了石墨烯颗粒在铜基底沉积与石墨烯颗粒大小和冲击速度的关系。Shibuta Y 等 [19] 人通过经典分子动力学模拟，研究了几种过渡金属作为化学气相沉积碳纳米管生长催化剂的石墨化能力。Xu 等人 [20] 研究了石墨烯在 Ni(111)表面的生长机理，讨论了石墨烯生长过程中，碳原子的沉积、溶解、不同碳链和小石墨烯畴的形成，并且研究了模拟温度和退火时间对形成高质量石墨烯的影响。本文运用 MD 模拟研究石墨烯在硬质合金表面的生长过程及机理。通过模拟结果，对实验结果达到预测作用，有助于降低在 CVD 实验过程中产生的资源消耗 [21]…”

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Molecular dynamics simulation of graphene deposition and growth on WC-Co cemented carbides

Ye-Zhang¹,

Yin²,

Li³

et al. 2023

Acta Phys. Sin.

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In this paper, molecular dynamics is used to simulate the self-assembly of carbon atoms and the growth of graphene on the surface of cemented carbide, which has some advantages, such as reducing manufacturing costs, shortening the experimental cycle, and optimizing the preparation parameters of graphene. A proper potential function was designed to simulate the formation of graphene on the WC (10<span style="text-decoration:overline">1</span>0) and Co (0001) surfaces by a single carbon atom. The growth process of graphene, such as the deposition of carbon atoms, the formation of carbon chains with different lengths, the transformation of carbon chains into polygons, and the basic units and natural defects of graphene are investigated in detail. Three processes of self-repair of graphene defects, including carbon chain rotation, splitting and embedding, are described respectively. The effects of temperature and carbon deposition rate on the growth of high-quality graphene are also studied. The simulation results show that, at low temperature, the mobility of carbon atoms is low and grown graphene contains a lot of defects, and the coverage of the substrate is low, which leads to low quality graphene to be prepared. High temperature promotes the migration of carbon atoms and help to grow high quality graphene. However, high temperature caused damage to the substrate and reduce the flatness of the growing graphene. At a higher deposition rate, the nucleation rate of graphene is higher and the distribution is more uniform. However, due to the different ability of each graphene nucleus to absorb carbon atoms, there are many macrocyclic defects in the graphene. The low deposition rate has a longer annealing time, which excessively stimulates the migration of carbon atoms. It leads to the aggregation of carbon atoms and reduces the quality of graphene. The proper deposition rate can ensure the nucleation density of graphene, at the same time, it has enough time to form six membered rings and repair defects, which is conducive to the formation of the high quality graphene. Therefore, it is significantly important to design the appropriate deposition temperature and deposition rate for the growth of high-quality graphene. After optimizing the simulation parameters, high-quality graphene was successfully grown at 1300K deposition temperature and 10ps/C deposition rate.

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Molecular dynamics study on the deposition of Ni/graphene composite film

Cited by 10 publications

References 41 publications

Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers

Nanoconfined Crystal Growth of Copper-Intercalated Graphene Oxide Interlayers

Surface and interface mechanical properties of inorganic nanolayers

Molecular dynamics simulation of graphene deposition and growth on WC-Co cemented carbides

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