• 한국결정성장학회지
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• 제11권6호
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• pp.259-263
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• 2001

The continuum model of transient point defect dynamics to predict the concentrations of interstitial and vacancy is established by estimating expressions for the thermophysical properties of intrinsic point defects. And the point defect distribution in a Czochralski-grown 200 mm silicon crystal and the location of oxidation-induced stacking fault ring(OiSF-ring) created during the cooling of crystals are calculated by using the numerical analysis. The purpose of this paper is to show that his approach lead to predictions that are consistent with experimental results. Predicted point defect distributions by transient point defect dynamic analysis are in good qualitative agreement with experimental data under widely and abruptly varying crystal pull rates when correlated with the position of the OiSF-ring .

• The Korean Journal of Ceramics
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• 제4권2호
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• pp.61-67
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• 1998

The significance of point defects as relevant centers concerning electrochemical function is highlighted. Starting from the most simple case of dilute equilibrium bulk defect chemistry, influence of defect interaction and in particular the impact of interfaces on point defect redistribution are considered. Then recent progress in the field of kinetics in bulk and at boundaries is discussed. Finally, selected applications with emphasis on battery and sensor technology are presented.

• Nuclear Engineering and Technology
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• 제36권3호
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• pp.229-236
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• 2004

Radiation hardening is a multiscale phenomenon involving various processes over a wide range of time and length. We present a multiscale model for estimating the amount of radiation hardening in pressure vessel steel in the environment of a light water reactor. The model comprises two main parts: molecular dynamics (MD) simulation and a point defect cluster (PDC) model. The MD simulation was used to investigate the primary damage caused by displacement cascades. The PDC model mathematically formulates interactions between point defects and their clusters, which explains the evolution of microstructures. We then used a dislocation barrier model to calculate the hardening due to the PDCs. The key input for this multiscale model is a neutron spectrum at the inner surface of reactor pressure vessel steel of the Younggwang Nuclear Power Plant No.5. A combined calculation from the MD simulation and the PDC model provides a convenient tool for estimating the amount of radiation hardening.

• 전자공학회논문지D
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• 제35D권3호
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• pp.18-27
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• 1998

Molecular dynamicsinvestigations of ion implantation considering point defect generation were performed with ion energies in the range of ~1keV, Simulation starts perfect diamond cubic lattice site. Stillinger-Weber potential and ZBL potential were used to calculate forces between atoms. We have simulated slowing-down of ion velocity, ion trajectory and coupled-coing between ion and silicon. We also discussed distribution of point defect using rdial distribution function. We found that interstitial produced by ion bombardment mainly formed interstitial cluster.

• 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.

• Interaction and multiscale mechanics
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• 제1권4호
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• pp.437-448
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• 2008

This paper examined the stability of high-dense dislocation substructures (HDDSs) associated with martensite laths in High Cr steels supposed to be used for FBR, based on a series of dislocation dynamics (DD) simulations. The DD simulations considered interactions of dislocations with impurity atoms and precipitates which substantially stabilize the structure. For simulating the dissociation processes, a point defect model is developed and implemented into a discrete DD code. Wall structure composed of high dense dislocations with and without small precipitates were artificially constructed in a simulation cell, and the stability/instability conditions of the walls were systematically investigated in the light of experimentally observed coarsening behavior of the precipitates, i.e., stress dependency of the coarsening rate and the effect of external stress. The effect of stress-dependent coarsening of the precipitates together with application of external stress on the subsequent behavior of initially stabilized dislocation structures was examined.

• Nuclear Engineering and Technology
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• 제41권1호
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• pp.39-52
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• 2009

Theory-based models and high performance simulations are briefly reviewed starting with atomistic methods, such as Electronic Structure calculations, Molecular Dynamics, and Monte Carlo, continuing with meso-scale methods, such as Dislocation Dynamics and Phase Field, and ending with continuum methods that include Finite Element and Finite Volume. Special attention is paid to relating thermo-mechanical and chemical properties of the fuel to reactor parameters. By inserting atomistic models of point defects into continuum thermo-chemical calculations, a model of oxygen diffusivity in $UO_{2+x}$ is developed and used to predict point defect concentrations, oxygen diffusivity, and fuel stoichiometry at various temperatures and oxygen pressures. The simulations of coupled heat transfer and species diffusion demonstrate that including the dependence of thermal conductivity and density on composition can lead to changes in the calculated centerline temperature and thermal expansion displacements that exceed 5%. A review of advanced nuclear fuel performance codes reveals that the many codes are too dedicated to specific fuel forms and make excessive use of empirical correlations in describing properties of materials. The paper ends with a review of international collaborations and a list of lessons learned that includes the importance of education in creating a large pool of experts to cover all necessary theoretical, experimental, and computational tasks.

• Korea-Australia Rheology Journal
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• 제16권1호
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• pp.27-33
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• 2004

Application of gas assisted injection molding has been expanded during last two decades because of many advantages such as design flexibility, dimensional stability, reduction of machine tonnages, and so on. However, the surface defects including hesitation mark and gloss difference are observed for thick parts. Difficulties in lay-out of the gas channel and processing condition are another disadvantages. Liquid gas assisted injection molding(LGAIM), in which a liquid with a boiling point lower than the temperature of the polymer melt is injected into the melt stream, and travels with the melt into the mold where it vaporizes and pushes the melt downstream and against the cavity walls to create hollow channels within the part, is a good alternative of the conventional gas assisted injection molding especially in manufacturing simple and very thick parts. Though this is a new frontier of the innovation in the injection molding industry, there is no guideline for the design and processing conditions. In this paper, theoretical analysis has been made to describe the hollow formation dynamics in LGAIM. This model provides an insight into LGAIM process: explains why LGAIM has advantages over conventional gas assisted injection molding, and gives a guideline for the design and processing conditions.

• 한국압력기기공학회 논문집
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• 제10권1호
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• pp.113-121
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• 2014

In this work, an integrated model including molecular dynamics and chemical rate theory was implemented to calculate the growth of point defect clusters(PDC) and copper-rich precipitates(CRP) which could change the mechanical properties of reactor pressure vessel(RPV) steels in a nuclear power plant. A number of time-dependent differential equations were established and numerically integrated to estimate the evolution of irradiation defects. The calculation showed that the concentration of the vacancies was higher than that of the self-interstitial atoms. The higher concentration of vacancies induced a formation of the CRPs in the later stage. The size of the CRPs was used to estimate the mechanical property changes in RPV steels, as is the same case with the PDCs. The calculation results were compared with the measured values of yield strength change and Charpy V-notch transition temperature shift, which were obtained from the surveillance test data of Korean light water reactors(LWRs). The estimated values were in fair agreement with the experimental results in spite of the uncertainty of the modeling parameters.

• Nuclear Engineering and Technology
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• 제41권1호
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• pp.21-38
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• 2009

The use of multi scale modeling concepts and simulation techniques to study the destabilization of an ultrathin layer of oxide interface between a metal substrate and the surrounding environment is considered. Of particular interest are chemo-mechanical behavior of this interface in the context of a molecular-level description of stress corrosion cracking. Motivated by our previous molecular dynamics simulations of unit processes in materials strength and toughness, we examine the challenges of dealing with chemical reactivity on an equal footing with mechanical deformation, (a) understanding electron transfer processes using first-principles methods, (b) modeling cation transport and associated charged defect migration kinetics, and (c) simulation of pit nucleation and intergranular deformation to initiate the breakdown of the oxide interlayer. These problems illustrate a level of multi-scale complexity that would be practically impossible to attack by other means; they also point to a perspective framework that could guide future research in the broad computational science community.