Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations

Yuan, Shuai; Guo, Xiaoguang; Mao, Qian; Guo, Jun; Duin, Adri C. T. van; Jin, Zhuji; Kang, Renke; Guo, Dongming

doi:10.1016/j.ijmecsci.2020.106096

Cited by 42 publications

(15 citation statements)

References 62 publications

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“…As a result, the interaction of T n and F f causes the film to change periodically. − Although there are thermal fluctuations, the late friction stage is still steady, and the DLC–DLC model can enter the steady state more quickly, as shown in Figure S1. In addition, the DLC-GR-DLC models have higher potential energies ( E p ) because they have more carbon atoms …”

Section: Resultsmentioning

confidence: 99%

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Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations

et al. 2023

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Whether a graphitization mechanism can control the low-friction behavior of DLC films is still controversial. In this paper, we establish the molecular dynamics model of the DLC film with graphene (DLC-GR-DLC) by LAMMPS and study the influence of the graphitization mechanism on the friction and wear behavior of the DLC film. The friction force of the DLC-GR-DLC model in the running-in stage is significantly smaller than that of the DLC film and then gradually increases to the same size as that of the DLC film. Further analysis indicates that the graphitization mechanism could indeed reduce the shear stress of the friction interface when graphene remains intact. However, the curling and breaking of the graphene structure will lead to an increase in shear force at the friction interface.

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Section: Resultsmentioning

confidence: 99%

“…In addition, the DLC-GR-DLC models have higher potential energies (E p ) because they have more carbon atoms. 37 Effect of the Internal Structure Change of the DLC Film. It is known that the number of C−C covalent bonds has a decisive influence on the magnitude of friction force.…”

Section: ■ Modelingmentioning

confidence: 99%

Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations

et al. 2023

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“…Therefore, ReaxFF has been widely used in various fields in recent years. [19][20][21][22][23][24][25][26] In this study, MD simulation based on ReaxFF reactive force field has been carried out to study the chemical bonds formed on the surface atoms of SiC, the details process of chemical-mechanical interaction and changes in microstructure. The mechanism of Si/C atoms oxidation and removal was revealed during the process of PCMP SiC in hydroxyl radical ÁOH aqueous.…”

Section: Introductionmentioning

confidence: 99%

Mechanism of chemical and mechanical mutual promotion in photocatalysis-assisted chemical mechanical polishing for single-crystal SiC

Yuan

Tang

et al. 2022

Proceedings of the Institution of Mechanical Engineers, Part C:

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Single-crystal SiC has become the third-generation semiconductor material with the most development potential due to its many outstanding physical and chemical properties, but excellent surface quality is the prerequisite for its application. Therefore, atomic mechanism of chemical and mechanical mutual promotion in hydroxyl radical ·OH aqueous was researched through reactive molecular dynamics simulation for obtaining nano-smoothed surface with photocatalysis-assisted chemical mechanical polishing (PCMP). The behavior of nanoparticles promoting chemical reaction during the nanofinishing process was studied vias a single abrasive sliding on the surface of SiC. A combination method of mechanical action and chemical action was adopted to compare effect of material oxidation and material removal. Si/C atoms are mainly fractured or escaped in the forms of SiO, CO, chain, SiO2, and CO2, and more residual oxidation products were observed on the substrate. Furthermore, XPS and nanoindentation results also support the mechanism of chemical and mechanical mutual promotion in PCMP through the detection of the oxidized products and surface hardness. This process activated and removed the SiC materials and generated a smooth and non-damaged surface (Ra 0.269 nm and Rmax 0.807 nm). The research results may reveal the removal mechanism of Si/C atoms, and provide new theoretical and technical support for the ultra-precision machining of single crystal sapphire, silicon nitride and diamond etc.

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“…Plus, the findings of this study can be leveraged by utilizing machine learning implementations to predict certain electromechanical properties of Cu/Si compounds based on their atomistic structures. Among various MD methods, the ReaxFF family of reactive force fields , is a powerful tool, available for a wide range of materials, including organic–inorganic, − organic–metal, − and metal–metal , hybrid materials. ReaxFF has been utilized broadly to investigate complicated combustion phenomena, − interphase chemistry, and mechanical properties of various materials and catalysts .…”

Section: Introductionmentioning

confidence: 99%

Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon

et al. 2021

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Transition-metal impurities such as nickel, copper, and iron in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits and solar cells. To study the impact of copper impurities inside bulk silicon on the electrical properties of the material, one needs to understand the configurational space of copper atoms incorporated inside the silicon lattice. In this work, we developed a ReaxFF reactive force field and used it to perform molecular dynamics simulations on models with up to 762 atoms to study the various configurations of individual and crystalline clusters of copper atoms inside bulk silicon by examining copper’s diffusional behavior in silicon. The ReaxFF Cu/Si parameter set was developed by training against density functional theory (DFT) data, including the energy barrier for an individual Cu atom traveling inside a silicon lattice. We found that the diffusion of copper atoms is dependent on temperature. Moreover, we show that individual copper atoms start to form clusters inside bulk silicon at temperatures above 500 K. Our simulation results provide a comprehensive understanding of the effects of temperature and copper concentration on the formation of copper clusters inside a silicon lattice. Finally, the stress–strain relationship of Cu/Si compounds under uniaxial tensile loading has been obtained. Our results indicate a decrease in the elastic modulus with increasing Cu-impurity concentration. We observe spontaneous microcracking of the Si during the stress–strain tests as a consequence of the formation of a small Cu cluster adjacent to the Si surface.

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Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations

Cited by 42 publications

References 62 publications

Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations

Effect of the Graphitization Mechanism on the Friction and Wear Behavior of DLC Films Based on Molecular Dynamics Simulations

Mechanism of chemical and mechanical mutual promotion in photocatalysis-assisted chemical mechanical polishing for single-crystal SiC

Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon

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