Molecular dynamics simulation of abrasive characteristics and interfaces in chemical mechanical polishing

Nguyen, Van-Thuc; Fang, Te-Hua

doi:10.1016/j.apsusc.2019.144676

Cited by 49 publications

(20 citation statements)

References 55 publications

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“…While the first-principle is precise, however, since this method requires a high computation, so it is limited to small construction. An alternative method is molecular dynamics (MD) simulation, which can solve the above problems 31 – 34 . Besides, the MD simulations become an effective tool to analyze the mechanical behavior, heat transfer properties with the effects of various defects at the nanoscale 35 – 37 .…”

Section: Introductionmentioning

confidence: 99%

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Pham

Fang

2021

Sci Rep

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Evaluating the effect of porosity and ambient temperature on mechanical characteristics and thermal conductivity is vital for practical application and fundamental material property. Here we report that ambient temperature and porosity greatly influence fracture behavior and material properties. With the existence of the pore, the most significant stresses will be concentrated around the pore position during the uniaxial and biaxial processes, making fracture easier to occur than when tensing the perfect sheet. Ultimate strength and Young’s modulus degrade as porosity increases. The ultimate strength and Young's modulus in the zigzag direction is lower than the armchair one, proving that the borophene membrane has anisotropy characteristics. The deformation behavior of borophene sheets when stretching biaxial is more complicated and rough than that of uniaxial tension. In addition, the results show that the ultimate strength, failure strain, and Young’s modulus degrade with growing temperature. Besides the tensile test, this paper also uses the non-equilibrium molecular dynamics (NEMD) approach to investigate the effects of length size, porosity, and temperature on the thermal conductivity (κ) of borophene membranes. The result points out that κ increases as the length increases. As the ambient temperature increases, κ decreases. Interestingly, the more porosity increases, the more κ decreases. Moreover, the results also show that the borophene membrane is anisotropic in heat transfer.

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Section: Introductionmentioning

confidence: 99%

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Pham

Fang

2021

Sci Rep

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“…As an alternative approach, MD simulation can be utilized to analyze very large systems, with thousands to millions of atoms 30 . Additionally, as a complement to the experimental test, MD simulation is a helpful tool to deepen the understanding of the mechanical and thermal properties at the nanoscale [31][32][33][34][35] .…”

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confidence: 99%

Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers

Pham

Fang

2020

Sci Rep

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We conduct molecular dynamics simulations to study the mechanical and thermal properties of monolayer indium selenide (InSe) sheets. The influences of temperature, intrinsic structural defect on the tensile properties were assessed by tensile strength, fracture strain, and Young’s modulus. We found that the tensile strength, fracture strain, and Young’s modulus reduce as increasing temperature. The results also indicate that with the existence of defects, the stress is concentrated at the region around the vacancy leading to the easier destruction. Therefore, the mechanical properties were considerably decreased with intrinsic structural defects. Moreover, Young’s modulus is isotropy in both zigzag and armchair directions. The point defect almost has no influence on Young’s modulus but it strongly influences the ultimate strength and fracture strain. Besides, the effects of temperature, length size, vacancy defect on thermal conductivity (κ) of monolayer InSe sheets were also studied by using none-equilibrium molecular dynamics simulations. The κ significantly arises as increasing the length of InSe sheets. The κ of monolayer InSe with infinite length at 300 K in armchair direction is 46.18 W/m K, while in zigzag direction is 45.87 W/m K. The difference of κ values in both directions is very small, indicating the isotropic properties in thermal conduction of this material. The κ decrease as increasing the temperature. The κ goes down with the number of atoms vacancy defect increases.

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“…The indentation [1][2][3][4][5][6][7][8][9][10][11][12][13] and scratching [14][15][16][17][18][19][20][21][22][23][24] of surfaces has been intensely studied using molecular dynamics simulation. While the majority of these studies use rigid toolsin the sense that the indenter is undeformable and also non-rotating-also the effect of rotational motion has been investigated in several case studies [25][26][27][28][29][30][31][32][33][34][35][36][37]. Such a rotating tool may model processes such as surface polishing, milling or grinding, in which the orientation of the tool with respect to the surface may change during the process.…”

Section: Introductionmentioning

confidence: 99%

“…For metallic substrates [25][26][27][28][29][30], dislocation production in the sample is reduced, corresponding to a reduction of material hardness; for large rotational velocities, substrate amorphization sets in. Studies in ceramics, such as SiC and also Si, [31][32][33][34][35][36] also found that rotational motion of the tool may change the deformation mechanism in machining.…”

Section: Introductionmentioning

confidence: 99%

Indentation and Scratching with a Rotating Adhesive Tool: A Molecular Dynamics Simulation Study

Alhafez

Urbassek

2022

Tribol Lett

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For the specific case of a spherical diamond nanoparticle with 10 nm radius rolling over a planar Fe surface, we employ molecular dynamics simulation to study the processes of indentation and scratching. The particle is rotating (rolling). We focus on the influence of the adhesion force between the nanoparticle and the surface on the damage mechanisms on the surface; the adhesion is modeled by a pair potential with arbitrarily prescribed value of the adhesion strength. With increasing adhesion, the following effects are observed. The load needed for indentation decreases and so does the effective material hardness; this effect is considerably more pronounced than for a non-rotating particle. During scratching, the tangential force, and hence the friction coefficient, increase. The torque needed to keep the particle rolling adds to the total work for scratching; however, for a particle rolling without slip on the surface the total work is minimum. In this sense, a rolling particle induces the most efficient scratching process. For both indentation and scratching, the length of the dislocation network generated in the substrate reduces. After leaving the surface, the particle is (partially) covered with substrate atoms and the scratch groove is roughened. We demonstrate that these effects are based on substrate atom transport under the rotating particle from the front towards the rear; this transport already occurs for a repulsive particle but is severely intensified by adhesion.

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Molecular dynamics simulation of abrasive characteristics and interfaces in chemical mechanical polishing

Cited by 49 publications

References 55 publications

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers

Indentation and Scratching with a Rotating Adhesive Tool: A Molecular Dynamics Simulation Study

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