• EDISON SW 활용 경진대회 논문집
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• 제5회(2016년)
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• pp.308-312
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• 2016

2차원 화합물 반도체인 GaS single tetralayer에 존재하는 vacancy defect의 원자구조 및 전자구조 특성을 제일원리계산을 이용하여 연구하였다. 고립된 Ga과 S vacancy를 모델링하기 위해, GaS $4{\times}4$ supercell을 이용하였고 각 vacancy에 대해 symmetry-preserving 구조와 broken symmetry 구조들의 에너지를 계산하여 가장 안정한 결함 원자 구조를 결정하였다. Ga-rich, S-rich condition에서의 formation energy 계산을 통해 vacancy 구조의 생성 가능성을 예측하였다. 안정한 vacancy 구조들에 대해 projected density of states (PDOS)를 clean GaS의 PDOS와 비교 분석함으로써 vacancy에 의한 defect states들을 찾고, 결과적으로 나타나는 전자구조 특성의 변화를 규명하였다.

• Steel and Composite Structures
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• 제29권5호
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• pp.647-657
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• 2018

Geometric imperfections may be created during the production process or setting borders of single-layer graphene sheets (SLGSs). Vacancy defects are an instance of geometric imperfection, so investigating the effect of these vacancies on the mechanical properties of single-layer graphene is extremely important. Since very few studies have been conducted on the structure of imperfect graphene (with the vacancy defect) as an anisotropic structure, further study of this defective structure seems imperative. Due to the vacancy defects and for the proper assessment of mechanical properties, the graphene structure should be considered anisotropic in certain states. The present study investigates the effects of site and size of vacancy defects on the mechanical properties of graphene as an anisotropic structure using the lekhnitskii interaction coefficients and Molecular Dynamic approach. The effect of temperature on the severity of the SLGS becoming anisotropic is also investigated in this study. The results reveal that the amount of temperature has a big effect on the severity of the structure getting anisotropic even for a graphene without any defects. The effect of aspect ratio, temperature and also size and site of vacancy defects on the material properties of the graphene are studied in this research work. According to the present study, using material properties of flawless graphene for imperfect structure can lead to inaccurate results.

• Advances in nano research
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• 제16권1호
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• pp.91-109
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• 2024

Carbon nanotubes are drawing wide attention of research communities and several industries due to their versatile capabilities covering mechanical and other multi-physical properties. However, owing to extreme operating conditions of the synthesis process of these nanostructures, they are often imposed with certain inevitable structural deformities such as single vacancy and nanopore defects. These random irregularities limit the intended functionalities of carbon nanotubes severely. In this article, we investigate the mechanical behaviour of double-wall carbon nanotubes (DWCNT) under the influence of arbitrarily distributed single vacancy and nanopore defects in the outer wall, inner wall, and both the walls. Large-scale molecular simulations reveal that the nanopore defects have more detrimental effects on the mechanical behaviour of DWCNTs, while the defects in the inner wall of DWCNTs make the nanostructures more vulnerable to withstand high longitudinal deformation. From a different perspective, to exploit the mechanics of damage for achieving defect-induced shape modulation and region-wise deformation control, we have further explored the localized longitudinal and transverse spatial effects of DWCNT by designing the defects for their regional distribution. The comprehensive numerical results of the present study would lead to the characterization of the critical mechanical properties of DWCNTs under the presence of inevitable intrinsic defects along with the aspect of defect-induced spatial modulation of shapes for prospective applications in a range of nanoelectromechanical systems and devices.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2010년도 제39회 하계학술대회 초록집
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• pp.54-55
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• 2010

Vacancy defects in graphene can be created by electron or ion irradiation and those induce ripples which can change the electronic properties of graphene. Recently, the formation of defect structures such as vacancy defects and non-hexagonal rings has been reported in the high resolution transmission electron microscope (HR-TEM) of reduced graphene oxide [1]. In those HR-TEM images, it is noticed that the dislocations with pentagon-heptagon (5-7) pairs are formed and diffuses. Interestingly, it is also observed that two 5-7 pairs are separated and diffuse far away from each other. The separation of 5-7 pairs has been known to be due to their self-diffusion. However, from our tight-binding molecular dynamics simulation, it is found that the separation of 5-7 pairs is due to the diffusion of single vacancy defects and coalescence with 5-7 pairs. The diffusion and coalescence of single vacancy defects is too fast to be observed even in HR-TEM. We also implemented Van der Waals interaction in our tight-binding carbon model to describe correctly bi-layer and multi-layer graphene. The compressibility of graphite along c-axis in our tight-binding calculation is found to be in excellent agreement with experiment. We also discuss the difference between single layer and bi-layer graphene about vacancy diffusion and reconstruction.

• Advances in nano research
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• 제15권1호
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• pp.59-65
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• 2023

In this present article, the mechanical behavior of single-walled black phosphorene nanotubes (SW-αPNTs) is simulated using molecular dynamics (MD). The proposed model is subjected to the axial loading and the effects of morphological parameters, such as the mono-vacancy defect and strain rate on the tensile behavior of the zigzag and armchair SW-αPNTs are studied as a pioneering work. In order to assess the accuracy of the MD simulations, the stress-strain response of the current MD model is successfully verified with the efficient quantum mechanical approach of the density functional theory (DFT). Along with reproducing the DFT results, the accurate MD simulations successfully anticipate a significant variation in the stress-strain curve of the zigzag SW-αPNTs, namely the knick point. Predicting such mechanical behavior of SW-αPNTs may be an important design factor for lithium-ion batteries, supercapacitors, and energy storage devices. The simulations show that the ultimate stress is increased by increasing the diameter of the pristine SW-αPNTs. The trend is identical for the ultimate strain and stress-strain slope as the diameter of the pristine zigzag SW-αPNTs enlarges. The obtained results denote that by increasing the strain rate, the ultimate stress/ultimate strain are respectively increased/declined. The stress-strain slope keeps increasing as the strain rate grows. It is worth noting that the existence of mono-atomic vacancy defects in the (12,0) zigzag and (0,10) armchair SW-αPNT structures leads to a drop in the tensile strength by amounts of 11.1% and 12.5%, respectively. Also, the ultimate strain is considerably altered by mono-atomic vacancy defects.

• Steel and Composite Structures
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• 제34권2호
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• pp.261-277
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• 2020

The main objective of this research paper is to consider vibration analysis of vacancy defected graphene sheet as a nonisotropic structure via molecular dynamic and continuum approaches. The influence of structural defects on the vibration of graphene sheets is considered by applying the mechanical properties of defected graphene sheets. Molecular dynamic simulations have been performed to estimate the mechanical properties of graphene as a nonisotropic structure with single- and double- vacancy defects using open source well-known software i.e., large-scale atomic/molecular massively parallel simulator (LAMMPS). The interactions between the carbon atoms are modelled using Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential. An isogeometric analysis (IGA) based upon non-uniform rational B-spline (NURBS) is employed for approximation of single-layered graphene sheets deflection field and the governing equations are derived using nonlocal elasticity theory. The dependence of small-scale effects, chirality and different defect types on vibrational characteristic of graphene sheets is investigated in this comprehensive research work. In addition, numerical results are validated and compared with those achieved using other analysis, where an excellent agreement is found. The interesting results indicate that increasing the number of missing atoms can lead to decrease the natural frequencies of graphene sheets. It is seen that the degree of the detrimental effects differ with defect type. The Young's and shear modulus of the graphene with SV defects are much smaller than graphene with DV defects. It is also observed that Single Vacancy (SV) clusters cause more reduction in the natural frequencies of SLGS than Double Vacancy (DV) clusters. The effectiveness and the accuracy of the present IGA approach have been demonstrated and it is shown that the IGA is efficient, robust and accurate in terms of nanoplate problems.

• 한국결정성장학회지
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• 제1권1호
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• pp.5-16
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• 1991

희토류 금속 산화물(RE=Ce, Pr, Nd, Eu, Er)을 1wt% 첨가한 큐빅 $ZrO_2(10 mol% Y_2O_3)$단결정을 스컬법으로 육성하였다. 육성된 단결정의 (111) 면에서의 임피던스 분석에 의한 전기적 성질을 조사하였다. 낮은 온도($500^{\circ}C$)에서 온도와 전기전도도와의 관계를 plot하였으며 $약300-400^{\circ}C$ 사이에서 전이를 관찰하였다. 저온 (전이전)과 고온(전이후 $50^{\circ}C$까지)산소 vacancy 이동에 관한 활성화 에너지를 구하였으며 전이로 인한 활성화 에너지의 차이는 안정제로 첨가한 이트륨 이온과 희토류 dopant 그리고 산소 vacancy와의 defect complexes를 붕괴하고 이온전도에 참여하게되는 산소 vacancy 형성에 관한 활성화 에너지로 볼 수 있다. yttria가 첨가됨에 따라, 또 희토류 산화물들의 첨가에 따른 활성화 에너지를 구하였으면 이온전도기구를 논의하였다. 육성된 단결정들은 첨가된 dopantdp 기인하여 Ce은 orang-red, Pr은 golden-yellow, Nd는 lilac, Eu는 옅은 pink, Er은 pink색으로 발현하였으며 가시광선 영역에서 광흡수 결과로서 나타내었다.

• 한국결정성장학회지
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• 제30권6호
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• pp.215-219
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• 2020

A-자리 결함 이중 Perovskite La1/3TaO3 단결정 시편을 제작하여 10~800 K 온도범위에서 유전특성을 조사하였다. 500 K 이하에서는 상유전성 거동이 나타났으며, 550 K 이상에서 유전이상과 유전상수의 열이력(thermal hysterisis)가 나타났다. 교류전도도 측정에 의한 활성화 에너지는 560 K 이하 영역에서 1.83 eV로 가장 크며, 560~690 K 영역에서 0.35 eV, 690 K 이상인 고온 영역에서 0.28 eV로 나타났다 이러한 결과로부터 500 K 이하 영역에서는 La3+-이온과 공공-자리가 무질서하게 배열하여 상유전상을 유지하며, 가장 높은 활성화 에너지를 나타낸 560 K 부근 영역에서는 La3+-이온이 공공-자리로의 전도 혹은 점프에 의한 재배열에 기인하여 유전이상이 나타난 것으로 판단된다.

• 한국전기전자재료학회논문지
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• 제32권4호
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• pp.276-280
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• 2019

In this study, we investigated the crystal defects and grain boundary properties in a ZZCCC ($ZnO-Zn_2BiVO_6-Co_3O_4-Cr_2O_3-CaCO_3$) varistor, with the liquid-phase sintering aid $Zn_2BiVO_6$ developed by our laboratory. The ZZCCC varistor sintered at $1,200^{\circ}C$ exhibited excellent nonlinear current-voltage characteristics (${\alpha}=63$), with oxygen vacancy ($V_o^*$ ; 0.35 eV) as a main defect, and an apparent activation energy of 1.1 eV with an electrically single grain boundary. Therefore, among the various additives to improve the electrical properties of ZnO varistors, if $Zn_2BiVO_6$ is used as a liquid phase sintering aid, it will be ideal to use Co for the oxygen vacancy and Ca for the electrically single grain boundary. This will allow the good properties of ZnO varistors to be maintained up to high sintering temperatures.

• Bulletin of the Korean Chemical Society
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• 제13권2호
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• pp.127-131
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• 1992

Changes in network structures of ${\alpha}-Nb_2O_5$ in the X MgO+(1-X) ${\alpha}-Nb_2O_5$ solid solutions occurring as the MgO doping level (X) was varied were investigated by means of infrared spectroscopy and X-ray analysis. X-ray diffraction revealed that all the synthesized specimens have the monoclinic structure. The FT-IR spectroscopy showed that the system investigated forms the solid solutions in which $Mg^{2+}$ ions occupy the octahedral sites in parent crystal lattice. Electrical conductivities were measured as a function of temperature from 600 to $1050{\circ}$ and $P_{O2}$ form $1{\times}10^{-5}$ to $2{\times}10^{-1}$ atm. The defect structure and conduction mechanism were deduced from the results. The $1}n$ value in ${\alpha}{\propto}{P_{O2}^{1}n}}$ is found to be -1/4 with single possible defect model. From the activation energy ($E{\alpha}$ = 1.67-1.73 eV) and the1/n value, electronic conduction mechanism is suggested with a doubly charged oxygen vacancy.