• 대한전자공학회:학술대회논문집
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• 대한전자공학회 1998년도 하계종합학술대회논문집
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• pp.421-424
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• 1998

In this paper are presented a newly proposed 3D monte carlo (MC) damage model for the dynamic simulation in order to more accurately and consistently predict the implant-induced point defect distributions of the various ions in crystalline silicon. This model was applied to phosphorus implants for the ULSI CMOS technology developement. In additon, a newly applied 3D-trajectory split method has been implemented into our model to reduce the statistical fluctuations of the implanted impurity and the defect profiles in the relatively large implanted area as compared to 1D or 2D simulations. Also, an empirical electronic energy loss model is proposed for phosphorus and silicon implants. The 3D formations of the amorphous region and the ultra-shallow junction around the implanted region could be predicted by using our model, TRICSI(Transport ions into crystal-silicon).

• 한국세라믹학회지
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• 제44권8호
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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.

• Carbon letters
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• 제16권3호
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• pp.183-191
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• 2015

Gas transport through graphene-derived membranes has gained much interest recently due to its promising potential in filtration and separation applications. In this work, we explore Kr-85 gas radionuclide sequestration from natural air in nanoporous graphene oxide membranes in which different sizes and geometries of pores were modeled on the graphene oxide sheet. This was done using atomistic simulations considering mean-squared displacement, diffusion coefficient, number of crossed species of gases through nanoporous graphene oxide, and flow through interlayer galleries. The results showed that the gas features have the densest adsorbed zone in nanoporous graphene oxide, compared with a graphene membrane, and that graphene oxide was more favorable than graphene for Kr separation. The aim of this paper is to show that for the well-defined pore size called P-7, it is possible to separate Kr-85 from a gas mixture containing Kr-85, O₂ and N₂. The results would benefit the oil industry among others.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2003년도 하계종합학술대회 논문집 II
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• pp.731-734
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• 2003

An atomistic process modeling, Kinetic Monte Carlo simulation, has the advantage of being both conceptually simple and extremely powerful. Instead of diffusion equations, it is based on the definitions of the interactions between individual atoms and defects. Those interactions can be derived either directly from molecular dynamics, first principles calculations, or from experiment. In this paper, as a simple illustration of the kinetic Monte Carlo we simulate defects (self-interstitials and vacancies) diffusion after ion implantation in Si crystalline.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2003년도 춘계학술대회
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• pp.1083-1088
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• 2003

Molecular dynamics simulations on the deformation behavior of single-walled carbon nanotube are performed. Formation energies of CNT's by interatomic potentials are computed and compared with ab initio results. Bending and axial compression are applied under lattice statics and NVT ensemble conditions. Specifically, we focus on the mechanism of kink formation in bending. The simulation results are comprehensively explained in the framework of atomistic energetics. The effects of temperature and chirality on the deformation of carbon nanotube are also studied.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 1997년도 춘계학술대회논문집
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• pp.59-62
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• 1997

Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristic of actual size material. In quasimolecular dynamics, which is an attempt to bridge the gab between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to simulate the large scale material behavior. In this paper, a numerical simulation using quasimolecular dynamics has been performed to investigate the laminar composite material fracture and crack propagation behaviors in bending process of laminar composite material which is made of fictitious materials. The simulation of the bending of laminar composite material has clarified the effects of strength of material at outer surface upon the fracture behviors of the specimen.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2010년도 제39회 하계학술대회 초록집
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• pp.93-93
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• 2010

In this talk, I will introduce a reactive force field (ReaxFF) molecular dynamics (MD) simulation. In contrast to common MD simulations with empirical FFs, we can predict chemical reactions (bond breaking and formation) in large scale systems with the ReaxFF simulation where all of the ReaxFF parameters are from quantum mechanical calculations such as density functional theory to provide high accuracy. Accordingly, the ReaxFF simulation provides both accuracy of quantum mechanical calculations and description of large scale systems of atomistic simulations at the same time. Here, I will first discuss a theory in the ReaxFF including the differences from other empirical FFs, and then show several applications for studying chemical reactions of SiHx radicals on Si surfaces, which is an important issue in Si process.

• 한국분말재료학회지
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• 제22권4호
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• pp.247-253
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• 2015

The sintering mechanisms of nanoscale copper powders have been investigated. A molecular dynamics (MD) simulation with the embedded-atom method (EAM) was employed for these simulations. The dimensional changes for initial-stage sintering such as characteristic lengths, neck growth, and neck angle were calculated to understand the densification behavior of copper nano-powders. Factors affecting sintering such as the temperature, powder size, and crystalline misalignment between adjacent powders have also been studied. These results could provide information of setting the processing cycles and material designs applicable to nano-powders. In addition, it is expected that MD simulation will be a foundation for the multi-scale modeling in sintering process.

• Elastomers and Composites
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• 제44권2호
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• pp.112-115
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• 2009

자연계에 존재하는 다양한 생명체 중 몇몇은 벽이나 천장을 자유자재로 걸어다니거나 뛰어다닌다. 이러한 생명체 중 대표적으로 Tokay Gecko는 그 발가락 표피에 수십억개의 주걱모양의 나노헤어를 가지고 있으며, 이러한 나노헤어는 부착하고자 하는 표면과의 원자수준의 끌어당기는 힘을 발생시키게 되며 이 힘을 이용해 접착제 없이 부착력을 얻게 되는 것이다. 최근 $7{\sim}8$년 동안 많은 연구자들은 이를 모방한 건식부착물의 제작 연구를 수행하고 있으며, 본 논문에서는 이러한 연구들의 개관을 통해 향후 연구방향에 대해 논의하고자 한다.

• Interaction and multiscale mechanics
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• 제6권2호
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• pp.127-136
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• 2013

In this study, atomistic simulations are performed to study the effect of Al solute on the behaviour of edge dislocation in Mg alloys. After the dissociation of an Mg basal edge dislocation into two Shockley partials using molecular mechanics, the interaction between the dislocation and Al solute at different temperatures is studied using molecular dynamics. It appears from the simulations that the critical shear stress increases with the Al solute concentration. Comparing with the solute effect at T = 0 K, however, the critical shear stress at a finite temperature is lower since the kinetic energy of the atoms can help the dislocation conquer the energy barriers created by the Al atoms. The velocity of the edge dislocation decreases as the Al concentration increases when the external shear stress is relatively small regardless of temperature. The Al concentration effect on the dislocation velocity is not significant at very high shear stress level when the solute concentration is below 4.0 at%. Drag coefficient B increases with the Al concentration when the stress to temperature ratio is below 0.3 MPa/K, although the effect is more significant at low temperatures.