• Design & Manufacturing
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• v.12 no.1
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• pp.1-6
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• 2018

In this study, we calculated the redistribution of vacancy concentration in metal specimens induced by stress-induced diffusion at a high temperature. To deduce the governing equation, we associated the unit volume change equation of strains with a differential equation of vacancy concentration as a function of stress using the stress-strain relationship. In this governing equation, we considered stress as the only chemical potential parameter to stay in the scope of this study, which provided the vacancy concentration equation as of stress gradient in metals. The equation was then mathematically delineated to derive a analytical solution for a transient, one-dimensional diffusion case. With the help of Korhonen's approximation and the boundary conditions, we successfully deduced a general solution from the governing equation. To visualize the feasibility of our solutions, we applied the solution to two different stress-induced cases - a rod with fixed concentrated stresses at both ends and a rod with varying concentrated stresses at both ends. Although it is necessary to legitimatized the model in the future for improvement, our results showed that the model can be used to interpret the location of structural defects, the formation of vacancy, and furthermore the high temperature behavior of metals.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.9 no.1
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• pp.84-88
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• 1999

The behavior of oxygen precipitation was investigated in radial direction using Si wafers with different vacancy-related defects generation area. The behavior of oxygen precipitation in radial direction is strongly dependent on the size of vacancy rich area which is related with crystal growth condition. Oxygen precipitation rate is more enhanced in vacancy rich area than that of interstitial rich area. And anomalous oxygen precipitation is generated in the marginal bands of vacancy and interstial area. In V/I boundary, however, oxygen precipitation is suppressed to nearly perfect.

• Journal of the Korean Electrochemical Society
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• v.22 no.1
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• pp.13-21
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• 2019

Prussian blue analogues(PBAs) are comprised of cyano-bridged transition metal ions. The wide and unique open-framework structures of the PBAs enable reversible intercalation and deintercalation of various ions such as $Na^+$, $K^+$, $Mg^{2+}$, $Zn^{2+}$, etc. In addition, since PBAs are synthesized through coprecipitation reaction in aqueous solution at room temperature, they are produced economically and environmentally friendly. However, the formation of crystals proceeds rapidly, and defects such as vacancy and crystal water tend to be present in the crystals, thereby affecting key battery performance. Therefore, significant efforts to inhibit defects in PBAs have been made. In the case of vacancy, the reaction rate was controlled at the synthesis stage to reduce the formation of vacancy, and the crystal water was removed by heat treatment under vacuum. In addition, by adding transition metals that do not react within the structure of PBA, the structural instability during the electrochemical reaction was largely alleviated.

• Advances in nano research
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• v.15 no.1
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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.

• Applied Science and Convergence Technology
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• v.25 no.5
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• pp.85-87
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• 2016

Coincidence Doppler broadening and positron lifetime methods in positron annihilation spectroscopy has been used to analyze defect structures in metal, semiconductor and polycrystal, respectively. The S parameter and the lifetime (${\tau}$) value show that the defects were strongly related with vacancies. A positive relationship existed between the scanning electron microscope (SEM) images and the positron annihilation spectroscopy (PAS). According to the SEM images and PAS results, measurements of the defects with PAS indicate that it was more affected by the defect than the purity.

• Advances in nano research
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• v.7 no.3
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• pp.209-221
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• 2019

Graphene, with impressive electronic properties, have high potential in the microelectronic field. However, graphene itself is a zero bandgap material which is not suitable for digital logic gates and its application. Thus, much focus is on graphene nanoribbons (GNRs) that are narrow strips of graphene. During GNRs fabrication process, the occurrence of defects that ultimately change electronic properties of graphene is difficult to avoid. The modelling of GNRs with defects is crucial to study the non-idealities effects. In this work, nearest-neighbor tight-binding (TB) model for GNRs is presented with three main simplifying assumptions. They are utilization of basis function, Hamiltonian operator discretization and plane wave approximation. Two major edges of GNRs, armchair-edged GNRs (AGNRs) and zigzag-edged GNRs (ZGNRs) are explored. With single vacancy (SV) defects, the components within the Hamiltonian operator are transformed due to the disappearance of tight-binding energies around the missing carbon atoms in GNRs. The size of the lattices namely width and length are varied and studied. Non-equilibrium Green's function (NEGF) formalism is employed to obtain the electronics structure namely band structure and density of states (DOS) and all simulation is implemented in MATLAB. The band structure and DOS plot are then compared between pristine and defected GNRs under varying length and width of GNRs. It is revealed that there are clear distinctions between band structure, numerical DOS and Green's function DOS of pristine and defective GNRs.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2001.05b
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• pp.17-21
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• 2001

We proposed that concentrations of cartier electron as well as ionized donor defects in nonstoichiometric ZnO are proportional to $P^{-1/2}_{O_2}$, whenever they ionizes singly or doubly, by employing the Fermi-Dirac (FD) statistics for ionization of the native thermal defects $Zn_i$ and $V_o$. The effect of acceptor defect, zinc vacancy $V_{Zn}$made by the Frenkel and Schottky disorder reactions, on carrier concentrations was discussed. By application of the FD statistics law to their ionization while the formation of defects is assumed governed by the mass-action law, the calculation results indicate; 1. ZnO shows n-type conductivity with $N_D>$N_A$ and majority concentration of $n{\propto}\;P^{-1/2}_{O_2}$ in a range of $P_{O_2}$, lower than a critical value. 2. As the concentration of acceptor $V_{Zn}$ increases proportional to $P^{1/2}_{O_{2}}$, ZnO made at extremely high $P_{O_{2}}$, can have p-type conductivity with majority concentration of p ${\propto}\;P^{-1/2}_{O_{2}}$. One may not, however, obtain p-type ZnO if the pressure for $N_{D}<$N_{A}$ is too high.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.2
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• pp.109-115
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• 2005

The study of Oxygen Vacancy on SnO$_2$ thin films grown by thermal chemical vapor deposition were investigated with different substrate temperature. X-ray diffraction showed that the crystallinity of the grown thin films increased with increasing substrate temperature. Two narrow peaks and two broad peaks were observed from the photoluminescence measurements at 6 K. The intensity and shape of the broad peaks were changed with increasing substrate temperature. It was concluded that the origin of the broad peak at 2.4 eV was due to oxygen vacancies and that of peak at 3.1 eV was related to structural defects. Hall effect measurements showed that the carrier density was decreased as increasing deposition time from 10 to 30 min., but increased for the deposition of 60 min.

• Bulletin of the Korean Chemical Society
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• v.31 no.1
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• pp.162-167
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• 2010

We investigated the adsorption and desorption characteristics of benzene molecules on $Si(001)-2{\times}n$ surfaces using a variable-low temperature scanning tunneling microscopy. When benzene was adsorbed on a $Si(001)-2{\times}n$ surface at a low coverage, five distinct adsorption configurations were found: tight-binding (TB), standard-butterfly (SB), twisted-bridge, diagonal-bridge, and pedestal. The TB and SB configurations were the most dominant ones and could be reversibly interconverted, diffused, and desorbed by applying an electric field between the tip and the surface. The population ratios of the TB and SB configurations were affected by the benzene coverage: at high coverage, the population ratio of SB increased over that of TB, which was favored at low coverage. The desorption yield decreased with increasing benzene coverage and/or density of vacancy defect. These results suggest that the interaction between the benzene molecules is important at a high coverage, and that the vacancy defects modify the adsorption and desorption energies of the benzene molecules on Si(001) surface.

• Korean Chemical Engineering Research
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• v.57 no.5
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• pp.701-705
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• 2019

Oxygen-evolution reaction (OER) in alkaline media has been considered as a key process for various energy applications. Many types of catalysts have been developed to reduce high overpotential in OER, such as metal alloys, metal oxides, perovskite, or spinel. Nickel oxide (NiO) has high potential to increase OER activity according to volcano plots. The exact mechanisms for OER has not been discovered, but defects such as cation or anion vacancy typically act as an active site for diverse electrochemical reactions. In this study, nitrogen was doped into NiO by using ethylenediamine for formation of Ni vacancy, and the effects of N doping on OER activity and stability was studied.