• 대한금속재료학회지
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• 제49권6호
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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.

• 대한화학회지
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• 제36권5호
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• pp.627-631
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• 1992

Lippincott의 실험적 퍼텐셜을 사용하여 결정상내의 수소결합을 나타내는 간단한 1차원적 모형을 제시하였다. 이 모형에 의하여 압력의 증가에 따른 내부 대칭 신축진동수의 변화를 $NH_4I$에 대하여 계산하였다. 계산 결과는 실험치와 정성적인 일치를 보였다. 낮은 압력에서는 압력의 증가가 수소결하비의 세기를 증가시켜 N-H 진동을 약화시키고, 높은 압력에서는 이온 내의 원자간의 거리의 감소에 의하여 척력의 증가 때문에 진동수가 증가함을 보인다.

• 지질공학
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• 제11권3호
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• pp.269-278
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• 2001

MD 시뮬레이션을 이용하여 $\alpha$-quartz, 백운모, 조장석의 열팽창계수를 산정하였다. MD 시뮬레이션에서 가장 중요한 포텐셜 함수로는 부분이온성 두입자간 포텐셜을 이용하였다. 열팽창계수는 격자구조의 온도에 따라 변화를 NPT-ensemble 시뮬레이션을 통하여 계산하여 산정하였으며 그 결과를 실험결과와 비교하였다. 시뮬레이션을 통하여 산정된 열팽창계수는 시험결과와 잘 일치하고 있으며, 유효한 수준의 결과를 보이고 있다.

• Journal of the Korean Physical Society
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• 제73권10호
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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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• 제20권1호
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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.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 2007년도 추계학술대회 논문집
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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.

• 한국광물학회지
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• 제30권4호
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• pp.161-172
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• 2017

점토광물은 지하수 바닥부터 산림에 이르는 지구의 얇은 표면에 해당하는 '크리티컬존(critical zone)'에 존재하는 금속원소의 지구화학적 순환에 중요한 역할을 한다. 입자 크기가 매우 작은 점토광물에 대한 원자 수준(atomistic scale)의 연구는 지구화학적 순환 과정에 대한 정확한 기작(mechanism)을 규명할 수 있을 뿐만 아니라 재료개발과 같은 산업분야에도 응용될 수 있다. 원자 간의 페어 퍼텐셜(pair potential)을 파라미터화한 힘 장(force field)을 사용하는 분자동역학(molecular dynamics) 컴퓨터 시뮬레이션은 원자 수준의 정보를 제공할 수 있기 때문에 실험과 함께 점토광물의 결정구조와 반응도 연구에 사용된다. 점토광물 시뮬레이션을 위한 힘 장으로는 이팔면체(dioctahedral) 광물을 기반으로 만들어진 ClayFF 힘 장이 보편적으로 사용된다. 삼팔면체(trioctahedral) 광물 시뮬레이션에도 ClayFF를 사용하는 연구가 보고되고 있으나, 같은 광물을 계산하더라도 각 연구마다 다른 파라미터 값을 사용하고 있기 때문에 파리미터 선택이 시뮬레이션의 정확도에 어떤 영향을 미치는지 체계적인 테스트가 필요하다. 이번 연구에서는 삼팔면체 광물인 수활석, 리자다이트, 활석을 대상으로 팔면체 마그네슘(Mg)의 원자간 페어 퍼텐셜을 나타내는 파라미터 'mgo'와 'mgh'를 각각 사용하여 분자동역학 시뮬레이션 계산결과를 비교하였다. 격자상수, 원자 간의 거리 등 삼팔면체 점토광물의 결정구조는 주어진 두 가지 파라미터에 관계없이 거의 일정한 결과를 보여주었지만, 진동 파워 스펙트럼(vibrational power spectrum)으로 계산한 수산기의 진동수는 파라미터에 따라 상대적으로 뚜렷한 차이를 보였다.

• Interaction and multiscale mechanics
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• 제1권2호
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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.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 2003년도 춘계학술대회논문집
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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.

• 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.