• 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.

• 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.

• Advances in concrete construction
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• 제4권4호
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• pp.305-317
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• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.

• 광물과 암석
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• 제36권2호
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• pp.95-106
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• 2023

석영(SiO₂)은 지각의 암석을 형성하는 주요 광물 중의 하나이다. SiO₂의 원자 구조는 다양한 마찰 과정에서 변화할 수 있다. 비정질화, 수화 및 실리카겔 형성을 수반하는 석영 암석의 마찰 감소는 지진 및 관련 현상에 대한 광물학적 통찰력을 제공한다. 볼 밀링과 회전 전단 실험을 이용하여 상기 현상의 광물학적 기원이 밝혀지고 있다. 본 연구에서는 밀링 과정에서의 다양한 변수를 고려하여 SiO₂의 비정질화를 위한 볼 밀링의 최적 실험 조건을 결정하였다. 높은 밀링 속도에서 볼 밀링 시간이 증가함에 따라 SiO₂의 결정도는 점차 감소하여 비정질화되었다. 밀링 매체의 마모 정도와 SiO₂의 비정질화에 미치는 영향은 서로 다른 밀링 재료(ZrO₂, stainless steel)를 사용하여 분석하였다. 밀링 시간이 증가함에 따라 볼의 마모량이 증가하였다. 또한 볼에서 마모된 스테인리스스틸 입자는 비정질화되는 SiO₂와 상호작용하여 Si-O-Cr을 형성하는 경향이 있다. 이러한 결과는 SiO₂와 같이 비교적 경도가 높은 다양한 물질들의 볼 밀링에 의한 원자 구조의 변화 과정을 이해하고, 다양한 지질학적 마찰 과정을 이해하는 데 도움이 될 것이다.

• 센서학회지
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• 제8권6호
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• pp.448-453
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• 1999

Pd-SiC 쇼트키 다이오드를 이용한 수소 가스 센서를 개발하였다. Pd-SiC 쇼트키 다이오드의 수소 가스 감지특성을 I-V 및 ${\Delta}I$-t 분석을 통하여 수소 농도와 온도 함수로서 분석하였다. 또한, 수소 흡착에 의한 Pd-SiC 쇼트키 다이오드의 장벽 높이의 변화를 조사하였다. 수소 원자의 흡착이 다이오드의 장벽 높이의 변화와 관계되는 것을 I-V 분석을 이용하여 정상 상태에서의 가스 반응 속도론에 의하여 확인하였다.

• 대한전기학회논문지:전기물성ㆍ응용부문C
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• 제49권7호
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• pp.388-393
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• 2000

Hydrogen-sensing behaviors of Pd- and Pt-SiC Schottky diodes, fabricated on the same SiC substrate, have been systematically compared and analyzed as a function of hydrogen concentration and temperature by I-V and$\DeltaI-t$ methods under steady-state and transient conditions. The effects of hydrogen adsorption on the device parameters such as the barrier height are investigated. The significant differences in their hydrogen sensing characteristics have been examined in terms of sensitivity limit, linearity of response, response rate, and response time. For the investigated temperature range, Pd-SiC Schottky diode shows better performance for H2 detection than Pt-SiC Schottky diode under the same testing conditions. The physical and chemical mechanisms responsible for hydrogen detection are discussed. Analysis of the steady-state reaction kinetics using I-V method confirmed that the atomistic hydrogen process is responsible for the barrier height change in the diodes.

• Applied Microscopy
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• 제46권4호
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• pp.206-216
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• 2016

This communication is to elucidate the state-of-the-art of techniques necessary to gather information on a new class of nanoelectronic devices known as memristors and related resistive switching devices, respectively. Unlike classical microelectronic devices such as transistors, the chemical and structural variations occurring upon switching of memristive devices require cutting-edge electron microscopy techniques. Depending on the switching mechanism, some memristors call for the acquisition of atomically resolved structural data, while others rely on atomistic chemical phenomena requiring the application of advanced X-ray and electron spectroscopy to correlate the real structure with properties. Additionally, understanding resistive switching phenomena also necessitates the application not only of pre- and post-operation analysis, but also during the process of switching. This highly challenging in situ characterization also requires the aforementioned techniques while simultaneously applying an electrical bias. Through this review we aim to give an overview of the possibilities and challenges as well as an outlook onto future developments in the field of nanoscopic characterization of memristive devices.

• 한국재료학회지
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• 제32권12호
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• pp.522-527
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• 2022

Among efforts to improve techniques for the chemical vapor deposition of large-area and high-quality graphene films on transition metal substrates, being able to reliably transfer these atomistic membranes onto the desired substrate is a critical step for various practical uses, such as graphene-based electronic and photonic devices. However, the most used approach, the wet etching transfer process based on the complete etching of metal substrates, remains a great challenge. This is mainly due to the inevitable damage to the graphene, unintentional contamination of the graphene layer, and increased production cost and time. Here, we report the systematic study of an H₂ bubbling-assisted transfer technique for graphene films grown on Cu foils, which is nondestructive not only to the graphene film but also to the Cu substrate. Also, we demonstrate the origin of the graphene film tearing phenomenon induced by this H₂ bubbling-assisted transfer process. This study reveals that inherent features are produced by rolling Cu foil, which cause a saw-like corrugation in the poly(methyl methacrylate) (PMMA)/graphene stack when it is transferred onto the target substrate after the Cu foil is dissolved. During the PMMA removal stage, the graphene tearing mainly appears at the apexes of the corrugated PMMA/graphene stack, due to weak adhesion to the target substrate. To address this, we have developed a modified heat-press-assisted transfer technique that has much better control of both tearing and the formation of residues in the transferred graphene films.