• Journal of the Korean Ceramic Society
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• v.34 no.7
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• pp.713-721
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• 1997

Molecular dynamic (MD) simulations with new interatomic potential function including the covalent bond were performed on the phase transition of $\alpha$-quartz-type GeO2 under high pressure. The optimized crystal structure and the pressure dependence of the lattice constant showed higher reproducibility than the previous models and were in very good agreement with the experimental data. A phase transition of $\alpha$-quartz and $\alpha$-quartz-type GeO2 by simulation was found approximately 24 GPa and 6-7 GPa, respectively. This phase transition involved an abrupt volume shrinkage and showed 4-6 coordination mixed structure with the increasing in the coordination number of cation.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 1999.03b
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• pp.173-178
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• 1999

In this study MD simulations have been performed to observe the behavior of a grain boundary in an a-Fe plate under 2-dimensional loading. In MD simulation the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially four a-Fe rectangular plates having different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential We compared the potential energy of the grain boundary system with that of the perfect structure model. Also we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary models was applied and the behavior of grin boundary was studied. From this study it was clarified that in the case using Johnson potential the obvious fracture mechanism occurs along the grain boundary in the case of Morse potential the diffusion of the grain boundary appears instead of the grain boundary fracture.

• Nuclear Engineering and Technology
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• v.52 no.2
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• pp.337-343
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• 2020

Oxide dispersed strengthened (ODS) steel is an important candidate for Gen-IV reactors. Oxide embedded in Fe can help to trap irradiation defects and enhances the strength of steel. It was observed in this study that the size of oxide has a profound impact on the depinning mechanism. For smaller sizes, the oxide acts as a void; thus, letting the dislocation bypass without any shear. On the other hand, oxides larger than 2 nm generate new dislocation segments around themselves. The depinning is similar to that of Orowan mechanism and the strengthening effect is likely to be greater for larger oxides. It was found that higher shear deformation rates produce more fine-tuned stress-strain curve. Both molecular dynamics (MD) simulations and BKS (Bacon-Knocks-Scattergood) model display similar characteristics whereby establishing an inverse relation between the depinning stress and the obstacle distance. It was found that (110)_oxide || (111)_Fe (oriented oxide) also had similar characteristics as that of (100)_oxide || (111)_Fe but resulted in an increased depinning stress thereby providing greater resistance to dislocation bypass. Our simulation results concluded that critical depinning stress depends significantly on the size and orientation of the oxide.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2007.04a
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• pp.433-438
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• 2007

Mechanical behavior of copper Nanowire is investigated, An FCC Nanowire model composed of 1,408 atoms is used for NID simulation, Simulations are performed within NVT ensemble setting without periodic boundary conditions, Nose-Poincare MD algorithm is employed to guarantee preservation of Hamiltonian. Numerical tensile tests are carried out with constant strain rate, Stress-strain curve is constructed from the calculated Cauchy stresses and specified strain values, Non-linear behavior appears around $\varepsilon$=0.064, At this instance, starting of structural reorientations are observed.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1880-1884
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• 2004

To analyze the fluid flow and thermal characteristics in a nanoscale system, the planar Poiseuille flow of a Lennar-Jones liquid through parallel plates formed by fixed atoms is studied using nonequilibrium molecular dynamics simulations. The role of important simulation parameters such as the channel width, the magnitude of external field, the temperatures of the top and bottom plates, and the interaction potential parameter between fluid and wall atoms, which affect flow patterns and heat transfer rate inside the channel, are investigated. Under the various simulation conditions, interesting phenomena deviated from the continuum predictions have found.

• Proceedings of the Membrane Society of Korea Conference
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• 2004.05a
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• pp.33-38
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• 2004

Molecular modeling of gas permeation through zeolite membranes with/without intercrystalline region was carried out. Molecular dynamics (MD) and Monte Carlo (MC) simulations were performed to estimate the diffusion coefficient and adsorption parameters respectively, and our proposed combined method of molecular simulation techniques with a permeation theory (CMP) was used to estimate gas permeability. The calculated permeability of gases (Ar, He, Ne, $N_2$, $0_2$, $CH_4$) at 301 K for the single crystal membrane model was about one order of magnitude larger than the experiential values, although the dependence on the molecular weight of the permeating species agreed with experiments. On the other hand, the estimated permeability using the diffusivity and adsorption parameters of the intercrystalline region model was in good agreement with the experiments. The consistency between experiments and the estimated values means the importance of considering the intercrystalline region and the validity of CMP method to predict the performance of zeolite membranes.

• Journal of the Korean Ceramic Society
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• v.44 no.3 s.298
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• pp.175-181
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• 2007

Molecular dynamics simulation (MD) of $(62-x)CaO{\cdot}38Al_{2}O_{3}{\cdot}xBaO$ glasses has been carried out using empirical potentials with the covalent term. The simulations closely reproduce the total neutron correlation functions of glass with 5 mol% BaO and physical properties of these glasses such as elastic constants. For these glasses, aluminum is tetrahedrally coordinated by oxygen, but there is a part of five-fold and six-fold coordination of aluminum. There are no major changes to the mid-range structure of glass, as barium is substituted for calcium. To predict the barium coordination number, we have used the bond valence (BV) theory and also compared the results of simulation with Bond valence. The coordination number for oxygen around barium atoms is close to 8 and the average distance of barium and oxygen is nearly 2.80 A. The viscosity of these glasses increases with the content of barium oxide substituted for calcium oxide.

• 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.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.160.2-160.2
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• 2014

Recently silicon has attracted intense interest as a promising anode material of lithium-ion batteries due to its extremely high capacity of 4200 mA/g (for Li4.2Si) that is much higher than 372 mAh/g (for LiC6) of graphite. However, it seriously suffers from large volume change (even up to 300%) of the electrode upon lithiation, leading to its pulverization or mechanical failure during lithiation/delithiation processes and the rapid capacity fading. To overcome this problem, Si nanowires have been considered. Use of such Si nanowires provides their facile relaxation during lithiation/delithiation without mechanical breaking. To design better Si electrodes, a study to unveil atomic-scale mechanisms involving the volume expansion and the phase transformation upon lithiation is critical. In order to investigate the lithiation mechanism in Si nanowires, we have developed a reactive force field (ReaxFF) for Si-Li systems based on density functional theory calculations. The ReaxFF method provides a highly transferable simulation method for atomistic scale simulation on chemical reactions at the nanosecond and nanometer scale. Molecular dynamics (MD) simulations with the ReaxFF reproduces well experimental anisotropic volume expansion of Si nanowires during lithiation and diffusion behaviors of lithium atoms, indicating that it would be definitely helpful to investigate lithiation mechanism of Si electrodes and then design new Si electrodes.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1382-1387
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• 2004

From the viewpoint of a macro state, there is no thermal boundary resistance (TBR) at an interface if both surfaces at an interface are perfectly contacted. However, recent molecular dynamics (MD) studies reported that there still exists the TDR at the interface in an ideal epitaxial superlttice. Our previous studies suggested the model to predict the TBR not only quantitatively also qualitatively in superlattices. The suggested model was based on the classical theory of a wave reflection, and provided highly satisfactory results for an engineering purpose. However, it was not the complete model because our previous model was derived by considering only the effects from a mass ratio and a potential ratio of two species. The interaction of two species presented by the Lennard-Jones (L-J) potential is governed by the mutual ratio of the masses, the potential well depths, and the diameters. In this study, we performed the preliminary simulations to investigate the effect resulting from the diameter ratio of two species for the completion of our model and confirmed that it was also a ruling factor to the TBR at an interface in superlattices.