• Interaction and multiscale mechanics
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• 제1권4호
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• pp.411-422
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• 2008

Atomistic simulation of nanoindentation with spherical indenters was carried out to study dislocation structures, mean contact pressure, and nanohardness of Au and Al thin films. Slip vectors and atomic stresses were used to characterize the dislocation processes. Two different characteristics were found in the induced dislocation structures: wide-spread slip activities in Al, and confined and intact structures in Au. For both samples, the mean contact pressure varied significantly during the early stages of indentation but reached a steady value soon after the first apparent load drop. This indicates that the nanohardness of Al and Au is not affected by the indentation depth for spherical indenters, even at the atomistic scale.

• 한국전기전자재료학회논문지
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• 제17권3호
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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.

• 한국전기전자재료학회논문지
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• 제17권2호
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• pp.127-137
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• 2004

We have investigated the structures, the energetic, and the nanomechanics of the single-wall boron-, aluminum-, and gallium-nitride nanotubes using atomistic simulations based on the Tersoff-type potential. The Tersoff-type potential for the III-nitride materials has effectively described the properties of the III-nitride nanotubes. Nanomechanics of boron-, aluminum-, and gallium-nitride nanotubes under the compression loading has been investigated and their Young's moduli were calculated.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.425.1-425.1
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• 2014

Thermal transport in nanomaterials is not only scientifically interesting but also technological important for various future electronic, bio, and energy device applications. Among the various computation approaches to investigate lattice thermal transport phenomena in nanoscale, the atomistic nonequilibrium Green's function approach based on first-principles density functional theory calculations appeared as a promising method given the continued miniaturization of devices and the difficulty of developing classical force constants for novel nanoscale interfaces. Among the nanometerials, carbon atomic chains, namely the cumulene (all-doulble bonds, ${\cdots}C=C=C=C{\cdots}$) and polyyne (alternation of single and triple bonds, ${\cdots}C{\equiv}C-C{\equiv}C{\cdots}$) can be considered as the extream cases of interconnction materials for nanodevices. After the discovery and realization of carbon atomic chains, their electronic transport properties have been widely studied. For the thermal transport properties, however, there have been few literatures for this simple linear chain system. In this work, we first report on the development of a non-equilibrium Green's function theory-based computational tool for atomistic thermal transport calculations of nanojunctions. Using the developed tool, we investigated phonon dispersion and transmission properties of polyethylene (${\cdots}CH2-CH2-CH2-CH2{\cdots}$) and polyene (${\cdots}CH-CH-CH-CH{\cdots}$) structures as well as the cumulene and polyyne. The resulting phonon dispersion from polyethylene and polyene showed agreement with previous results. Compared to the cumulene, the gap was found near the ${\Gamma}$ point of the phonon dispersion of polyyne as the prediction of Peierls distortion, and this feature was reflected in the phonon transmission of polyyne. We also investigated the range of interatomic force interactions with increase in the size of the simulation system to check the convergence criteria. Compared to polyethylene and polyene, polyyne and cumulene showed spatially long-ranged force interactions. This is reflected on the differences in phonon transport caused by the delicate differences in electronic structure.

• 폴리머
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• 제30권6호
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• pp.453-463
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• 2006

분자 모델에 의한 전산 모사는 단백질 접힘, 미셀화, 블록공중합체의 규칙구조화 등 다양한 고분자 계의 자기조립 현상을 예측하거나 그 조립 메커니즘을 밝히는 데 특별히 유용한 연구방법이다. 자기조립 현상은 분자 수, 분자 크기 등, 계의 속성에 따라 나노미터 이하의 현상으로부터 마이크론이나 그 이상의 길이 스케일의 현상까지 조립 구조의 길이 스케일이 매우 광범위하기 때문에 다양한 계의 모든 조립 현상을 양자역학적 방법과 같은 궁극의 근본원칙에 의해 모사하는 것은 현실적인 시간 내에서 불가능하다. 이러한 문제들을 해결하기 위해 계를 기술하는 과정에서 필요 이상으로 세밀한 표현을 생략하여 모델을 다른 관점에서 재구성하는 방법이 있는데 재구성된 모델은 그 관점에 따라 크게 '원자 수준'의 모델과 '메조 스케일 수준'의 모델로 분류할 수 있다. 본 총론에서는 고분자 자기조립 현상과 관련하여 이 두 가지 관점에 따른 모델과 모사 방법들에 대해 살펴보고자 한다.

• Advances in nano research
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• 제2권3호
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• pp.157-172
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• 2014

The three-dimensional Nano-Electronic Modeling toolkit (NEMO 3-D) is an open source software package that allows the atomistic calculation of single-particle electronic states and optical response of various semiconductor structures including bulk materials, quantum dots, impurities, quantum wires, quantum wells and nanocrystals containing millions of atoms. This paper, first, describes a software module introduced in the NEMO 3-D toolkit for the calculation of electronic bandstructure and interband optical transitions in nanowires having wurtzite crystal symmetry. The energetics (Hamiltonian) of the quantum system under study is described via the tight-binding (TB) formalism (including $sp^3$, $sp^3s^*$ and $sp^3d^5s^*$ models as appropriate). Emphasis has been given in the treatment of surface atoms that, if left unpassivated, can lead to the creation of energy states within the bandgap of the sample. Furthermore, the developed software has been validated via the calculation of: a) modulation of the energy bandgap and the effective masses in [0001] oriented wurtzite nanowires as compared to the experimentally reported values in bulk structures, and b) the localization of wavefunctions and the optical anisotropy in GaN/AlN disk-in-wire nanowires.

• 한국자기공명학회논문지
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• 제18권1호
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• pp.24-29
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• 2014

Atomistic molecular dynamics (MD) simulation has become mature enabling close approximation of the real behaviors of biomolecules. In biomolecular NMR field, atomistic MD simulation coupled with generalized implicit solvent model (GBIS) has contributed to improving the qualities of NMR structures in the refinement stage with experimental restraints. Here all-atom force fields play important roles in defining the optimal positions between atoms and angles, resulting in more precise and accurate structures. Despite successful applications in refining NMR structure, however, the research that has studied the influence of force fields in GBIS is limited. In this study, we compared the qualities of NMR structures of two model proteins, ubiquitin and GB1, under a series of AMBER force fields-ff99SB, ff99SB-ILDN, ff99SB-NMR, ff12SB, and ff13-with experimental restraints. The root mean square deviations of backbone atoms and packing scores that reflect the apparent structural qualities were almost indistinguishable except ff13. Qualitative comparison of parameters, however, indicates that ff99SB-ILDN is more recommendable, at least in the cases of ubiquitin and GB1.

• 한국전기전자재료학회논문지
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• 제19권2호
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• pp.116-125
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• 2006

We have presented a nanoelectromechanical (NEM) model based on atomistic simulations. Our models were applied to a NEM device as called a nanotube random access memory (NRAM) operated by an atomistic capacitive model including a tunneling current model. We have performed both static and dynamic analyses of a NRAM device. The turn-on voltage obtained from molecular dynamics simulations was less than the half of the turn-on voltage obtained from the static simulation. Since the suspended carbon nanotube (CNT) oscillated with the amplitude for the oscillation center under an externally applied force, the quantity of the CNT-gold interaction in the static analysis was different from that in the dynamic analysis. When the gate bias was applied, the oscillation centers obtained from the static analysis were different from those obtained from the dynamics analysis. Therefore, for the range of the potential difference that the CNT-gold interaction effects in the static analysis were negligible, the vibrations of the CNT in the dynamics analysis significantly affected the CNT-gold interaction energy and the turn-on voltage. The turn-on voltage and the tunneling resistance obtained from our tunneling current model were in good agreement with previous experimental and theoretical works.

• 한국전기전자재료학회논문지
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• 제18권5호
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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.

• 한국전산구조공학회논문집
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• 제22권4호
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• pp.331-334
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• 2009

본 논문에서는 원자적 계산(atomistic calculation)을 위한 해석적 모델로 surface relaxation model을 제시한다. 기존의 분자정역학(molecular statics)이 모든 원자의 위치를 자유도로 선정하여 사용하는데 반하여, 이 모델은 면내방향에 해당하는 두 개의 자유도로 나노박막의 원자 위치를 기술하는 매우 간단한 방법이다. 본 연구에서는 surface relaxation model을 이용하여 표면응력(surface stress)과 표면강성계수(surface stiffness tensor)와 같은 표면인자(surface parameter)의 계산을 수행하고, surface stress model을 이용하여 평형상태에서의 원자의 위치정보를 계산한다. 그리고 surface relaxation model을 검증하기 위하여 분자동역학 전산모사(molecular dynamics simulation)의 수치 결과가 제시되며, 본 연구에서 계산한 equilibrium strain과 비교 검증한다.