• Korean Journal of Metals and Materials
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• v.49 no.6
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• pp.425-439
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• 2011

A review of the development history of interatomic potential models for ionic materials was carried out paying attention to the way of future development of an interatomic potential model that can cover ionic, covalent and metallic bonding materials simultaneously. Earlier pair potential models based on fixed point charges with and without considering the electronic polarization effect were found to satisfactorily describe the fundamental physical properties of crystalline oxides (Ti oxides, $SiO_2$, for example) and their polymorphs, However, pair potential models are limited in dealing with pure elements such as Ti or Si. Another limitation of the fixed point charge model is that it cannot describe the charge variation on individual atoms depending on the local atomic environment. Those limitations lead to the development of many-body potential models(EAM or Tersoff), a charge equilibration (Qeq) model, and a combination of a many-body potential model and the Qeq model. EAM+Qeq can be applied to metal oxides, while Tersoff+Qeq can be applied to Si oxides. As a means to describe reactions between Si oxides and metallic elements, the combination of 2NN MEAM that can describe both covalent and metallic elements and the Qeq model is proposed.

• Journal of the Korean Chemical Society
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• v.36 no.5
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• pp.627-631
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• 1992

A simple one dimensional model was proposed to describe a hydrogen bonding in crystals, which was based on the Lippincott's empirical potential. The model was used to calculate internal stretching vibrational frequencies of $NH_4I$ crystal at high pressures. The calculated results were in agreement with Raman experimental results qualitatively. At relatively lower high pressures, as pressure increases internal stretching vibrational frequencies shift lower due to increase of the hydrogen bonding effect. At higher pressures, the frequencies shift higher due to the repulsive contribution of interatomic potential induced by the reduction of interatomic distance as pressure increases.

• The Journal of Engineering Geology
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• v.11 no.3
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• pp.269-278
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• 2001

We describe the calculation of thermal expansion coefficients of $\alpha$-quartz, muscovite and albite using a MD simulation method. The selection of interatomic potentials is important for the MD calculation, and we used the 2-body interatomic potential function. The coefficients are calculated using a differential operation of the temperature dependence of the lattice constant obtained from the NPT-ensemble molecular dynamics simulation. Reasonable agreement is found between the analytical results and measured data.

• Journal of the Korean Physical Society
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• v.73 no.10
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• pp.1541-1545
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• 2018

We study lattice thermal conductivity of $Sb_2Te_3$ using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of $Sb_2Te_3$ decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of $Sb_2Te_3$ is higher than cross-plane lattice thermal conductivity of $Sb_2Te_3$, as in the case of $Bi_2Te_3$, which is consistent with the anisotropy of the elastic constants.

• Journal of Magnetics
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• v.20 no.1
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• pp.11-20
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• 2015

In this work, Monte Carlo simulation was employed to model the stretchable Ising monolayer film to investigate the effect of the spatial distance variation among magnetic atoms on magnetic behavior of the film. The exchange interaction was considered as functions of initial interatomic distance and the stretched distance (or the strain). Following Bethe-Slater picture, the magnetic exchange interaction took the Lennard-Jones potential-like function. Monte Carlo simulations via the Wolff and Metropolis algorithms were used to update the spin systems, where equilibrium and dynamic magnetic profiles were collected. From the results, the strain was found to have strong influences on magnetic behavior, especially the critical behavior. Specifically, the phase transition point was found to either increase or decrease depending on how the exchange interaction shifts (i.e. towards or away from the maximum value). In addition, empirical functions which predict how the critical temperatures scale with initial interatomic distance and the strain were proposed, which provides qualitatively view how to fine tune the magnetic critical point in monolayer film using the substrate modification induced strain.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2007.10a
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• pp.348-351
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• 2007

Simulations of the buckling behavior of a single wall carbon nanotube(SWCNT) was carried out using molecular dynamics simulation. Molecular dynamics simulations were done with 1fs of time step. Tersoff's potential function was used as the interatomic potential function since it has been proved to be reliable to describe the C-C bonds in carbon nanotubes. Compressive force was applied by moving the top end of the nanotube at a constant velocity. Buckling behavior under compressive load was observed for (15,15) armchair SWCNTs with 2nm of diameter and 24.9nm of length. Buckling load and critical strain is obtained from the MD simulation. Deformation occurred on the top region of the CNT because of fast downward velocity.

• Journal of the Mineralogical Society of Korea
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• v.30 no.4
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• pp.161-172
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• 2017

Clay minerals play a major role in the geochemical cycles of metals in the Critical Zone, the Earth surface-layer ranging from the groundwater bottom to the tree tops. Atomistic scale research of the very fine particles can help understand the fundamental mechanisms of the important geochemical processes and possibly apply to development of hybrid nanomaterials. Molecular dynamics (MD) simulations can provide atomistic level insights into the crystal structures of clay minerals and the chemical reactivity. Classical MD simulations use a force field which is a parameter set of interatomic pair potentials. The ClayFF force field has been widely used in the MD simulations of dioctahedral clay minerals as the force field was developed mainly based on dioctahedral phyllosilicates. The ClayFF is often used also for trioctahedral mineral simulations, but disagreement exits in selection of the interatomic potential parameters, particularly for Mg atom-types of the octahedral sheet. In this study, MD simulations were performed for trioctahedral clay minerals such as brucite, lizardite, and talc, to test how the two different Mg atom types (i.e., 'mgo' or 'mgh') affect the simulation results. The structural parameters such as lattice parameters and interatomic distances were relatively insensitive to the choice of the parameter, but the vibrational power spectra of hydroxyls were more sensitive to the choice of the parameter particularly for lizardite.

• Interaction and multiscale mechanics
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• v.1 no.2
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• pp.303-315
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• 2008

In this paper, thermodynamical properties of crystalline silicon under strain are calculated using classical molecular dynamics (MD) simulations based on the Tersoff interatomic potential. The Helmholtz free energy of the silicon crystal under strain is calculated by using the ensemble method developed by Frenkel and Ladd (1984). To account for quantum corrections under strain in the classical MD simulations, we propose an approach where the quantum corrections to the internal energy and the Helmholtz free energy are obtained by using the corresponding energy deviation between the classical and quantum harmonic oscillators. We calculate the variation of thermodynamic properties with temperature and strain and compare them with results obtained by using the quasi-harmonic model in the reciprocal space.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2003.05a
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• pp.111-115
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• 2003

Nanoindentation is simply an indentation test in which the length scale of the penetration is measured in nanometres rather than microns or millimetres, the latter being common in conventional hardness tests. Three-dimensional molecular dynamics simulations have been conducted to evaluate the nanoindentation test. Molecular dynamics simulations were carried out on single crystal copper by varying crystal orientations to investigate nano-behavior of material beneath an indenter in nanoindentation. Morse potential function was used as an interatomic force between indenter and thin film. The result of the simulation shows that crystal orientation significantly influenced the slip system, dislocation nucleation and dislocation behavior.

• 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.