• Proceedings of the KSME Conference
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• 2004.11a
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• pp.400-403
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• 2004

We present a coarse-graining model to describe the mechanical behaviors of multi-walled carbon nanotubes. To find the atomic configuration in membrane-like nanostructure i.e. carbon nanotube, we employ interpolation functions and the associated element-variables that are defined in the subdivided region. Tersoff-Brenner potential is adopted for interaction of bonded atoms and also van der Waals force for non-bonded interaction. Moreover, we simulate the coarse-graining multi-walled carbon nanotubes with defects and its result is compared with that of perfect multi-walled carbon nanotubes.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.33 no.8
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• pp.733-738
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• 2009

Mechanical properties of <001> silicon nanowires are presented. In particular, predictions from the calculations based on different length scales, first principles calculations, atomistic calculations, and continuum nanomechanical theory, are compared for <001> silicon nanowires. There are several elements that determine the mechanics of silicon nanowires, and the complicated balance between these elements is studied. Specifically, the role of the increasing surface effects and reduced dimensionality predicted from theories of different length scales are compared. As a prototype, a Tersoff-based empirical potential has been used to study the mechanical properties of silicon nanowires including the Young's modulus. The results significantly deviates from the first principles predictions as the size of wire is decreased.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.16 no.6
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• pp.454-459
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• 2003

We investigate the structure and properties of SiC (Silicon Carbide) nanotubes using molecular dynamics simulation based on the Tersoff bond-order potential. For small diameter tubes, the Si-C bond distance of SiC nanotubes decreases as the nanotube diameter is decreased, due to curvature of the nanotube surface. We find that Young's modulus of SiC nanotubes is somewhat smaller than that of the other nanotubes considered so far. However, Young's modulus for SiC nanotubes is larger than that of ${\beta}$-SiC and almost equal to the experimental value for SiC nanorod and SiC whisker. The strain energy of the SiC nanotubes is also lower than that of the other nanotubes. The lower strain energy of SiC nanotubes raises the possibility of synthesis of SiC nanotubes.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.16 no.12S
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• pp.1165-1174
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• 2003

The responses of hypothetical silicon nanotubes under torsion have been investigated using an atomistic simulation based on the Tersoff potential. A torque, proportional to the deformation within Hooke's law, resulted in the ribbon-like flattened shapes and eventually led to a breaking of hypothetical silicon nanotubes. Each shape change of hypothetical silicon nanotubcs corresponded to an abrupt energy change and a singularity in the strain energy curve as a function of the external tangential force, torque, or twisted angle. The dynamics o silicon nanotubes under torsion can be modelled in the continuum elasticity theory.

• Proceedings of the IEEK Conference
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• 2006.06a
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• pp.567-568
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• 2006

We investigate the structures and the formation energy of inversion domain boundaries (IDBs) using the Tersoff empirical potential. Four kinds of IDBs ( A and B types for IDB* and Holt ) are considered. The IDBs with A type are energetically favorable compared to B type with the structural instability. The IDB* is also more stable than the Holt type in spite of fourfold and eightfold rings of bonds. We calculate the atomic configurations of the Holt IDBs induced by the interactions of the IDB* with the stacking faults $I_1$ and $I_2$. The stacking fault $I_2$ interacted with $I_1$ on the IDB induces the structural transformation from IDB* to Holt type.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.542-546
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• 2004

Fully non-local Quasicontinuum method using sub-divided region with Hermite interpolation function is proposed for simulation of carbon nanotube. Tersoff-Brenner potential is adopted for interaction of bonded atoms and also van der Waals force for non-bonded interaction. Bending of single wall carbon nanotube with chirality (20,0) and 15nm length is simulated up to 90 degree. Bending of double wall carbon nanotube with chirality (20,0) and (12,0) is simulated up to 65 degree. Bending of four wall carbon nanotube is simulated up to 45 degree.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2002.07a
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• pp.314-317
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• 2002

Since the early work of Tersoff and Hamann on the theory of the scanning tunneling microscope (STM), many theoretical approaches have been developed in order to gain further physical insight into the real space image that this technique provides. In this Paper, the STM image of Carbon nanotubes (CNT's) was calculated through the theoretical study. The optimized structure of CNT's was simulated using Brenner's hydrocarbon potential. The structure of simulation is (5. 5) armchair CNT and (10. 0) zigzag CNT. Also we have used that the extended Huckel tight binding (EHTB) theory already provides a fairly good qualitative description of the main processes that control the final contrast in the STM image. we found that the shape of the calculated images is hardly dependent on the exact electronic charge distribution at the surface. The STM images are not too sensitive to the precise electronic structure but, rather, they reflect its qualitative features. As a result of the simulation, The STM images of CNT's and the electronic density distribution were investigated. It found that the EHTB theory is appropriate for STM image calculation and that the STM images are in agreement with the result of Experiment.

• Advances in nano research
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• v.12 no.3
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• pp.253-261
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• 2022

Numerical modelling of an integrated Carbon NanoTube (CNT) membrane is only achievable if probable deformations and realistic alterations from a perfect CNT membrane are taken into account. Considering the possible forms of CNTs, bending is one of the most probable deformations in these high aspect ratio nanostructures. Hence, investigation of effect associated with bent CNTs are of great interest. In the present study, molecular dynamics simulation is utilized to investigate fluid flow dynamics in deformed CNT membranes, specifically when the tube cross section is not affected. Bending in armchair (5,5) CNT was simulated using Tersoff potential, prior to flow rate investigation. Also, to study effect of inclined entry of the CNT to the membrane wall, argon flow through generated inclined CNT membranes is examined. The results show significant variation in both cases, which can be interpreted as counter-intuitive, since the cross section of the CNT was not deformed in either case. The distribution of fluid-fluid and fluid-wall interaction potential is investigated to explain the anomalous behavior of the flow rate versus bending angle.

• Journal of the Korean Ceramic Society
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• v.47 no.6
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• pp.491-497
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• 2010

In this paper, we employed the classical molecular dynamics simulations using Tersoff's potential to calculate the elastic constants of the silicon carbide (SiC) crystal at high temperature. The elastic constants of the SiC crystal were calculated based on the stress-strain characteristics, which were drawn by the simulation using LAMMPS software. At the same time, the elastic constants of the SiC ceramics were measured at different temperatures by impulse excitation testing (IET) method. Based on the simulated stress-strain results, the SiC crystal showed the elastic deformation characteristics at the low temperature region, while a slight plastic deformation behavior was observed at high strain over $1,000^{\circ}C$ temperature. The elastic constants of the SiC crystal were changed from about 475 GPa to 425 GPa by increasing the temperature from RT to $1,250^{\circ}C$. When compared to the experimental values of the SiC ceramics, the simulation results, which are unable to obtain by experiments, are found to be very useful to predict the stress-strain behaviors and the elastic constant of the ceramics at high temperature.

• Journal of the Korean Ceramic Society
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• v.44 no.6 s.301
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• pp.319-324
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• 2007

The structural properties of $SiO_2$ liquid at finite temperatures have been investigated by molecular dynamics (MD) simulations utilizing the Tersoff interatomic potential. During cooling process, the $SiO_2$ liquid structure quenched with a cooling rate of $1.0{\times}10^{11}K/sec$ shows the traditional properties observed in the experiments. The coordination defects of system decrease with decreasing temperature up to 17%. The $SiO_2$ glass quenched up to 1600 K contains defects consisting of the fivefold coordination of Si, and the threefold coordination of O atoms. The calculated diffusion coefficients which are calculated by monitoring. the mean-square displacement of atoms drop to almost zero below 3000 K ($<10^{-6}\;cm^2/sec$) but has a fluctuations at low temperature. The structure properties of $SiO_2$ liquid shows a significant dependence on the temperature during cooling process. Bond-angle distribution at around $120^{\circ}$ originate from the O and Si atoms consisting of the over-coordinated O atoms.