• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.3
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• pp.249-258
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• 2004

We investigated structural phases of potassium intercalated into carbon nanotubes using a structural optimization process applied to atomistic simulation methods. As the radius of carbon nanotubes increased, structures were found in various phases from an atomistic strand to multishell packs composed of coaxial cylindrical shells and in helical, layed, and crystalline structures. Numbers of helical atom rows composed of coaxial tubes and orthogonal vectors of a circular rolling of a triangular network could explain multishell phases of potassium in carbon nanotubes.

• Journal of the Korean Society of Manufacturing Process Engineers
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• v.8 no.1
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• pp.43-47
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• 2009

Recently, an approach for nano-scale material deformation has been developed that couples the atomistic and continuum approaches using Finite Element Method (FEM) and Molecular Dynamics (MD). However, this approach still has problems to connect two approaches because of the difference of basic assumptions, continuum and atomistic modeling. To solve this problem, an alternative way is developed that connects the QuasiMolecular Dynamics (QMD) and molecular dynamics. In this paper, we suggest the way to make and validate the MD-QMD coupled model.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.5
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• pp.414-422
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• 2005

This paper shows the results of atomistic modeling for the Interaction between spherical nano abrasive and substrate In chemical mechanical polishing processes. Atomistic modeling was achieved from 2-dimensional molecular dynamics simulations using the Lennard-jones 12-6 potentials. We proposed and investigated three mechanical models: (1) Constant Force Model; (2) Constant Depth Model, (3) Variable Force Model, and three chemical models, such as (1) Chemically Reactive Surface Model, (2) Chemically Passivating Surface Model, and (3) Chemically Passivating-reactive Surface Model. From the results obtained from classical molecular dynamics simulations for these models, we concluded that atomistic chemical mechanical polishing model based on both Variable Force Model and Chemically Passivating-reactive Surface Model were the most suitable for realistic simulation of chemical mechanical polishing in the atomic scale. The proposed model can be extended to investigate the 3-dimensional chemical mechanical polishing processes in the atomic scale.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.27 no.10
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• pp.1754-1761
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• 2003

The atomic force microscopy (AFM) based lithographic technique has been used directly to machine material surface and fabricate nano components in MEMS (micro electro mechanical system). In this paper, three-dimensional molecular dynamics (MD) simulations have been conducted to evaluate the characteristic of deformation process at atomistic scale for nano-lithography process. Effects of specific combinations of crystal orientations and cutting directions on the nature of atomistic deformation were investigated. The interatomic force between diamond tool and workpiece of copper material was assumed to be derived from the Morse potential function. The variation of tool geometry and cutting depth was also evaluated and the effect on machinability was investigated. The result of the simulation shows that crystal plane and cutting direction significantly influenced the variation of the cutting forces and the nature of deformation ahead of the tool as well as the surface deformation of the machined surface.

• Journal of Korean Vacuum Science & Technology
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• v.6 no.1
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• pp.22-29
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• 2002

The process of energetic deposition has been simulated by using molecular dynamics (W) simulation and kinetic Monte Carlo (KMC) simulation. The atomistic mechanisms of film growth in energetic deposition are discussed.

• Proceedings of the IEEK Conference
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• 2001.06b
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• pp.21-24
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• 2001

We studied aluminum cluster deposition using molecular dynamics simulation. We investigated the variations of the cluster momentum and the impulse force during collisions, and found that the close-packed cluster impact has some of properties of the single particle collision and the linear chain collisions. We also simulated the series of energetic cluster deposition with energy Per atom. When energy Per atom in cluster has some eV rather than very low, the intermixing occurred easily in growth film and we can obtain a good film without subsequent annealing process.

• Journal of the Korean Vacuum Society
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• v.7 no.s1
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• pp.183-189
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• 1998

A new computer simulation method for film growth, the kinetic Monte Carlo simulation in combination with the results obtained from molecular dynamics simulation for the transient process induced by deposited atoms, was developed. The behavior of energetic atom in Au/Au(100) thin film deposition was investigated by the method. The atomistic mechanism of energetic atom deposition that led to the smoothness enhancement and the relationship between the role of transient process and film growth mechanism were discussed. We found that energetic atoms cannot affect the film growth mode in layer-by-layer at high temperature. However, at temperature of film growth in 3-dimensional mode and in quasi-two-dimensional mode, energetic atoms can enhance the smoothness of film surface. The enhancement of smoothness is caused by the transient mobility of energetic atoms and the suppression for the formation of 3-dimensional islands.

• Journal of the Korean Ceramic Society
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• v.44 no.8
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• pp.412-418
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• 2007

The atomic scale details of the melting of solid argon were monitored with the aid of molecular dynamics simulations. The potential energy distribution is substantially disturbed by an increase in the interatomic distance and the random of set distance from the lattice points, with increasing temperature. The potential energy barriers between the lattice points decrease in magnitude with the temperature. Eventually, at the melting point, these barriers can be overcome by atoms that are excited with the entropy gain acquired when the atoms obtain rotational freedom in their atomic motion, and the rotational freedom leads to the collapse of the crystal structure. Furthermore, it was found that the surface of crystals plays an important role in the melting process: the surface eliminates the barrier for the nucleation of the liquid phase and facilitates the melting process. Moreover, the atomic structure of the surface varies with increasing temperature, first via surface roughening and then, before the bulk melts, via surface melting.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.15 no.4
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• pp.162-167
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• 2005

As the properties of porous materials during the drying process relate to the atomistic defects of heterogeneous materials such as dislocation, grain, grain boundary, pore, etc., the knowledge of nano-scale analysis is needed in order to accurately analyze the drying process for porous materials. In this study, the atomic behavior of porous materials Is statically predicted by using the molecular dynamics simulation and the nano-scale material properties are computed. The elastic modulus, thermal expansion coefficient, and volumetric heat capacity numerically found from the molecular dynamics simulation are compared with those of experiment and theory and proved the accuracy.

• Proceedings of the KIEE Conference
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• 1998.11c
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• pp.858-860
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• 1998

A Pd-SiC Schottky diode for detection of hydrogen gas operating at high temperature was fabricated. Hydrogen-sensing behaviors of Pd-SiC Schottky diode have been analyzed as a function of hydrogen concentration and temperature by I-V and ${\Delta}I$-t methods under steady-state and transient conditions. The effect of hydrogen adsorption on the barrier height was investigated. Analysis of the steady-state kinetics using I-V method confirmed that the atomistic hydrogen adsorption process is responsible for the barrier height change in the diode.