• 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.

• Nuclear Engineering and Technology
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• 제41권1호
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• pp.11-20
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• 2009

Radiation effects on materials are inherently multiscale phenomena in view of the fact that various processes spanning a broad range of time and length scales are involved. A multiscale modeling approach to embrittlement of pressure vessel steels is presented here. The approach includes an investigation of the mechanisms of defect accumulation, microstructure evolution and the corresponding effects on mechanical properties. An understanding of these phenomena is required to predict the behavior of structural materials under irradiation. We used molecular dynamics (MD) simulations at an atomic scale to study the evolution of high-energy displacement cascade reactions. The MD simulations yield quantitative information on primary damage. Using a database of displacement cascades generated by the MD simulations, we can estimate the accumulation of defects over diffusional length and time scales by applying kinetic Monte Carlo simulations. The evolution of the local microstructure under irradiation is responsible for changes in the physical and mechanical properties of materials. Mechanical property changes in irradiated materials are modeled by dislocation dynamics simulations, which simulate a collective motion of dislocations that interact with the defects. In this paper, we present a multi scale modeling methodology that describes reactor pressure vessel embrittlement in a light water reactor environment.

• 한국전산구조공학회논문집
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• 제35권6호
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• pp.325-331
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• 2022

금속의 취성화는 수소와 접촉하는 구조물을 안정적으로 설계하는데 있어서 큰 문제가 되어왔다. 본 논문에서는 분자동역학 해석을 통해 균열선단 주변에 모인 수소원자들이 전위 이동 현상을 억제하고, 이로 인해 벽개 파괴 현상이 발생하는 것을 확인하였다. 다양한 수소 농도, 하중 속도, 수소 확산 속도 등을 바꾸어가며 분자동역학 해석을 수행하였고, 이에 따른 수소 취성화를 최소화시킬 수 있는 조건들을 조사하였다. 분자동역학 해석 결과는 기존의 실험결과와 잘 일치하였으며 이를 바탕으로 수소 취성화 현상을 정량화하여 평가하였다.

• Nuclear Engineering and Technology
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• 제56권6호
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• pp.2282-2291
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• 2024

In this work we study the effects of different factors of dislocation loop on its obstacle strength when interacting with an edge dislocation. At first, the interaction model for dislocation and dislocation loop is established and the full and partial absorption mechanism is obtained. Then, the effect of temperature, size and burgers vector of dislocation loop are investigated. The relation between the obstacle strength and irradiation dose has been established, which bridges the irradiation source and microscale properties. Except that, the obstacle strength of C, Cr, Ni, Mn, Mo and P decorated dislocation loop is studied. Results show that the obstacle strength for dislocation loop decorated by alloy element decreases in the sequence of Cr, Ni, Mn, C, P and Mo, which could be used to help parameterize and validate crystal plasticity finite element model and therein integrated constitutive laws to enable accounting for irradiation-induced chemical segregation effects.

• 한국윤활학회:학술대회논문집
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• 한국윤활학회 2004년도 학술대회지
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• pp.215-220
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• 2004

Molecular Dynamics(MD) method was used to investigate the change of friction force due to interaction between dislocations and a grain boundary when a Ni tip was scratched on a Cu bicrystal. The substrate comprised a Cu bicrystal containing a vertical$\Sigma=5(210)$ grain boundary. The moving tip for scratching simulation was consisted of fixed Ni atoms emulating a rigid tip. The indentation depth was $3.6\AA$ and the scratching was performed along <110>direction in the first grain. As the scratching was continued, nucleation and propagation of dislocations were observed. In the early stage, the grain boundary played as a barrier to moving dislocations and interrupting further dislocation movement with no dislocation resulting in no propagation across the grain boundary. As the Ni tip approached the grain boundary, dislocations were nucleated at the grain boundary and propagated to the second grain. However, stick-slip phenomena that were observed on a single crystal scratching were not observed in the bicrystal. And, instead, irregular oscillation of friction force was observed during the scratching due to the presence of a grain boundary.

• 한국재료학회지
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• 제4권5호
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• pp.590-599
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• 1994

취성재료의 균열첨단에서 전위의 이동에 대한 거동을 이해하기 위하여 단결정의 알루미나에 대한 취성-연성 전이(BDT)에 대한 한 연구가 진행되었다. 여러 온도에서, 예비균열된 시편으로 4점 굽힘시험을 이용하여 임계응력확대계수와 항복강도가 측정되었다. 그 결과로, BDT온도는 변형속도와 시편 방향에 따라 달랐다.:(1120)파단면에 대하여 $4.2 \times 10^{-6}$와 $4.2 \times 10^{-7}s^{-1}$에서 BDT온도는 각각$1034^{\circ}C$, $1150^{\circ}C$이었다. 또한 4점굽힘 시험을 이용하여 연성영역에서 균열첨단으로 부터 방출된 전위의 이동거리과 방향은 에칭 피트법에 의해서 측정되었다. 이중 에칭법을 이용하여 즉정된 사파이어에서 전위의 이동속도는 모델링 연구에 응용되었다.

• Composites Research
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• 제22권3호
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• pp.9-17
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• 2009

본 논문에서는 분자동력학 방법을 이용하여 Ag 필름/Cu기판에 대한 나노인덴테이션 특성을 파악하였다. 필름의 강성과 경도는 필름의 두께에 관계되어있으며, 임계범위 내에서, 그래인 크기가 증기하면 강성과 경도도 증가하는 것을 확인하였다. 5nm 두께 이하의 Ag필름/Cu기판의 강성과 경도는 벌크 Ag의 경우에 비해 낮은 값을 나타내었다. 특히 4nm 두께 이하의 Ag필름/Cu기판의 인덴테이션에 있어서, 전위 집적과 불일치 전위사이의 상호작용에 의해 계면상에서 꽃모양의 전위 루프가 발생 하였다. 이는 인덴테이션 하중과 변위 커브에서 하중이 저하되는 것과 관계있는 것으로 사료되고 있다.

• 한국시스템다이내믹스연구
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• 제3권2호
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• pp.5-27
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• 2002

This paper evaluate and compare effectiveness of urban growth management measures in Korea using system dynamics model. Simple urban dynamics model was used to compare urban growth management measures. Since the late 1960s, Korean government has been implementing various urban growth management measures without much success. In the 1960s, factories, universities, and public agencies were strongly encouraged to move out to local areas. During the 1970s, regulations on greenbelt area was adopted to prevent urban sprawl. Besides, regulations to prevent location of population inducing facilities, and promoting dislocation of those facilities were implemented simultaneously. During the 1990, regulations on total number of factories in the metropolitan area, development fees were adopted. These various method of urban management were compared. Simulation results shows that promoting decentralization of population, preventing population immigration, expanding greenbelt area are effectiveness ones compared to controlling total number of population inducing facilities, and preventing construction of new industries. Some implications of the findings were discussed.

• Korean Journal of Radiology
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• 제23권6호
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• pp.674-687
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• 2022

Patellofemoral instability (PFI) is common in pediatric knee injuries. PFI results from loss of balance in the dynamic relationship of the patella in the femoral trochlear groove. Patellar lateral dislocation, which is at the extreme of the PFI, results from medial stabilizer injury and leads to the patella hitting the lateral femoral condyle. Multiple contributing factors to PFI have been described, including anatomical variants and altered biomechanics. Femoral condyle dysplasia is a major risk factor for PFI. Medial stabilizer injury contributes to PFI by creating an imbalance in dynamic vectors of the patella. Increased Q angle, femoral anteversion, and lateral insertion of the patellar tendon are additional contributing factors that affect dynamic vectors on the patella. An imbalance in the dynamics results in patellofemoral malalignment, which can be recognized by the presence of patella alta, patellar lateral tilt, and lateral subluxation. Dynamic cross-sectional images are useful for in vivo tracking of the patella in patients with PFI. Therapeutic approaches aim to restore normal patellofemoral dynamics and prevent persistent PFI. In this article, the imaging findings of PFI, including risk factors and characteristic findings of acute lateral patellar dislocation, are reviewed. Non-surgical and surgical approaches to PFI in pediatric patients are discussed.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.428-429
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• 2011

Recently, we performed ab initio total energy calculation and tight-binding molecular dynamics (TBMD) simulation to study structures and the reconstruction of native defects in graphene. In the previous study, we predicted by TBMD simulation that a double vacancy in graphene is reconstructed into a 555-777 composed of triple pentagons and triple heptagons [1]. The structural change from pentagon-octagon-pentagon (5-8-5) to 555-777 has been confirmed by recent experiments [2,3] and the detail of the reconstruction process is carefully studied by ab initio calculation. Pentagon-heptagon (5-7) pairs are also found to play an important role in the reconstruction of vacancy in graphene and single wall carbon nanotube [4]. In the TBMD simulation of graphene nanoribbon (GNR), we found the evaporation of carbon atoms from both the zigzag and armchair edges is preceded by the formation of heptagon rings, which serve as a gateway for carbon atoms to escape. In the simulation for a GNR armchair-zigzag-armchair junction, carbon atoms are evaporated row-by-row from the outermost row of the zigzag edge [5], which is in excellent agreement with recent experiments [2, 6]. We also present the recent results on the formation and development of dislocation in graphene. It is found that the coalescence of 5-7 pairs with vacancy defects develops dislocation in graphene and induces the separation of two 5-7 pairs. Our TBMD simulations also show that adatoms are ejected and evaporated from graphene surface due to large strain around 5-7 pairs. It is observed that an adatom wanders on the graphene surface and helps non-hexagonal rings change into stable hexagonal rings before its evaporation.