• Steel and Composite Structures
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• v.29 no.5
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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.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.340-340
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• 2010

Various structures of vacancy defects in graphene layers and carbon nanotubes have been reported by high resolution transmission electron microscope (HR-TEM) and those arouse an interest of reconstruction processes of vacancy defects. In this talk, we present reconstruction processes of vacancy defects in a graphene and a carbon nanotube by tight-binding molecular dynamics (TBMD) simulations and by first principles total energy calculations. We found that a structure of a dislocation defect with two pentagon-heptagon (5-7) pairs in graphene becomes more stable than other structures when the number of vacancy units is ten and over. The simulation study of scanning tunneling microscopy reveals that the pentagon-heptagon pair defects perturb the wavefunction of electrons near Fermi level to produce the $\sqrt{3}\;{\times}\;\sqrt{3}$ superlattice pattern, which is in excellent agreement with experiment. It is also observed in our tight-binding molecular dynamics simulation that 5-7 pair defects play a very important role in vacancy reconstruction in a graphene layer and carbon nanotubes.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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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.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.11 no.3
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• pp.89-95
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• 2001

The CZ-silicon crystal was annealed at $1350^{\circ}C$ to dissolve the vacancy type grown-in defects. A this temperature, the equilibrium concentration of the oxygen in the silicon crystal is around $1.7{\times}10^{18}$ which induces the oxygen undersaturation in the silicon crystal. This situation results in the faster dissolution of the grown-in defects in the bulk of the silicon wafer than near the surface. This indicates the possibility that the presence of the higher concentration of silicon interstitial hinders the dissolution of the grown-in defects, which were known to compose of the vacancy clusters with surrounding silicon oxide film. This expectation was confirmed by the observation that the slower dissolution of the grown-in defects near the surface of the silicon wafer in the oxygen atmosphere than in the argon atmosphere. This result is quite opposite to the previous argument hat presence of the excess silicon interstitial leads to faster dissolution of the vacancy type defects.

• Nuclear Engineering and Technology
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• v.51 no.5
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• pp.1398-1405
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• 2019

We use a molecular dynamics simulation to explore thermal transport in oxide nuclear fuels with point defects. The effect of vacancy and substitutional defects on the thermal conductivity of plutonium dioxide and uranium dioxide is investigated. It is found that the thermal conductivities of these fuels are reduced significantly by the presence of small amount of vacancy defects; 0.1% oxygen vacancy reduces the thermal conductivity of plutonium dioxide by more than 10%. The missing of larger atoms has a more detrimental impact on the thermal conductivity of actinide oxides. In uranium dioxide, for example, 0.1% uranium vacancies decrease the thermal conductivity by 24.6% while the same concentration of oxygen vacancies decreases the thermal conductivity by 19.4%. However, uranium substitution has a minimal effect on the thermal conductivity; 1.0% uranium substitution decreases the thermal conductivity of plutonium dioxide only by 1.5%.

• Advances in nano research
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• v.16 no.1
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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.

• Steel and Composite Structures
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• v.34 no.2
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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.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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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.

• Journal of the Korean Ceramic Society
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• v.56 no.3
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• pp.302-307
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• 2019

The intrinsic oxygen-vacancy defects in ZnO have prevented the preparation of p-type ZnO with high carrier concentration. Therefore, in this work, the effect of the concentration of H₂O₂ (used as an oxygen source) on the oxygen-vacancy concentration in ZnO prepared by atomic layer deposition was investigated. The results indicated that the oxygen-vacancy concentration in the ZnO film decreased by the oxygen-rich growth conditions when using H₂O₂ as the oxygen precursor instead of a conventional oxygen source such as H₂O. The suppression of oxygen vacancies decreased the carrier concentration and increased the resistivity. Moreover, the growth orientation changed to the (002) plane, from the combined (100) and (002) planes, with the increase in H₂O₂ concentration. The passivation of oxygen-vacancy defects in ZnO can contribute to the preparation of p-type ZnO.

• Proceeding of EDISON Challenge
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• 2016.03a
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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.