Material removal and interactions between an abrasive and a SiC substrate: A molecular dynamics simulation study

Nguyen, Van-Thuc; Fang, Te‐Hua

doi:10.1016/j.ceramint.2019.11.006

Cited by 43 publications

(15 citation statements)

References 48 publications

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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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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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“…It should be noted that it is difficult for the abrasive to directly perform both translation and rotation in LAMMPS. To deal with this problem, the substrate moves with a velocity of 100 m/s along the x-axis direction while the abrasive rotates around its center in place [44]. The combined motion of the substrate and abrasive is equivalent to the abrasive rolling along the negative x-axis.…”

Section: Methodsmentioning

confidence: 99%

“…Among the various machining methods, chemical mechanical polishing (CMP) has been regarded as an effective way to obtain the surface with ultra-high quality and small subsurface damage [7]. However, as the material removal and deformation process of CMP is at nano-/ subnanometer scale, it is difficult to elucidate the material deformation mechanisms through in situ experiments [8,9].…”

Section: Introductionmentioning

confidence: 99%

Atomic Simulations of Deformation Mechanism of 3C-SiC Polishing Process with a Rolling Abrasive

Yin

Zhu

et al. 2021

Tribol Lett

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In the present study, molecular dynamics (MD) simulations are applied to investigate the polishing process of cubic silicon carbide (3C-SiC) with a rotating abrasive. The influence of abrasive rotational speed and rotation axis orientation on the friction characteristics and deformation behaviors of 3C-SiC is studied. The results show that as the rotational speed increases, the normal force first increases until it reaches its maximum at 25 rad/ns and then decreases. The evolution of transverse force with the rotational speed is more complicated and the smallest transverse force and friction coefficient are obtained at the rotational speed of 50 rad/ns. Besides, the transverse force increases while the normal force decreases with the rotation angle when the angular velocity vector of the rotational abrasive is parallel to the substrate surface. The case when the rotational speed is 25 rad/ns and the rotation angle is 0 is a significant critical situation. At the critical situation, we observe the lowest material removal rate, the deepest subsurface damage layer, the biggest high stress region and the smallest high temperature region for all rotational speeds and rotation axis orientations. Moreover, in the simulations, phase transformation (mainly amorphization) induced by high pressure is more pronounced than that by thermal effect. The results gained can shed light on the atomic-scale material removal and deformation mechanisms of 3C-SiC during polishing process.

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“…Therefore, this report surveys the effect of substrate temperature from 300 to 1200 K on the machining process. Ordinarily, most studies decide to choose a perfectly flat surface 36 – 38 , a rough surface 39 – 41 , or a surface covered by a thin amorphous/oxidation layer 42 – 44 to investigate the tribological properties. This report tries to examine both a perfect flat surface and a deformed surface by machining for one time or multi-times, as shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

Phase transformation and subsurface damage formation in the ultrafine machining process of a diamond substrate through atomistic simulation

Nguyen

Fang

2021

Sci Rep

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This report explores the effects of machining depth, velocity, temperature, multi-machining, and grain size on the tribological properties of a diamond substrate. The results show that the appearance of graphite atoms can assist the machining process as it reduces the force. Moreover, the number of graphite atoms relies on the machining speed and substrate temperature improvement caused by the friction force. Besides, machining in a machined surface for multi-time is affected by its rough, amorphous, and deformed surface. Therefore, machining in the vertical direction for multi-time leads to a higher rate of deformation but a reduction in the rate of graphite atoms generation. Increasing the grain size could produce a larger graphite cluster, a higher elastic recovery rate, and a higher temperature but a lower force and pile-up height. Because the existence of the grain boundaries hinders the force transformation process, and the reduction in the grain size can soften the diamond substrate material.

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Material removal and interactions between an abrasive and a SiC substrate: A molecular dynamics simulation study

Cited by 43 publications

References 48 publications

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

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

Atomic Simulations of Deformation Mechanism of 3C-SiC Polishing Process with a Rolling Abrasive

Phase transformation and subsurface damage formation in the ultrafine machining process of a diamond substrate through atomistic simulation

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