• Journal of computational fluids engineering
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• v.19 no.4
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• pp.29-36
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• 2014

A computational study of a thermal striping in the upper plenum of PGSFR(Prototype Generation-IV Sodium-cooled Fast Reactor) being developed at the KAERI(Korea Atomic Energy Research Institute) is presented. The LES(Large Eddy Simulation) approach is employed for the simulation of thermal striping in the upper plenum of the PGSFR. The LES is performed using the WALE (Wall-Adapting Local Eddy-viscosity) model. More than 19.7 million unstructured elements are generated in upper plenum region of the PGSFR using the CFX-Mesh commercial code. The time-averaged velocity components and temperature field in the complicated upper plenum of the PGSFR are presented. The time history of temperature fluctuation at the eight locations of solid walls of UIS(Upper Internal Structure) and IHX(Intermediate Heat eXchanger) are additionally stored. It has been confirmed that the most vulnerable regions to thermal striping are the first plate of UIS. From the temporal variation of temperature at the solid walls, it was possible to find the locations where the thermal stress is large and need to assess whether the solid structures can endure the thermal stress during the reactor life time.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.3 no.4
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• pp.301-307
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• 2005

The morphology of the high burnup $UO_2$ spent fuel, which was oxidized and annealed in a PIA (Post Irradiation Annealing) apparatus, has been observed. The high burnup fuel irradiated in Ulchin Unit 2, average rod burnup 57,000 MWd/tU, was transported to the KAERI's PIEF. The test specimen was used with about 200 mg of the spent $UO_2$ fuel fragment of the local burnup 65,000 MWd/tU. This specimen was annealed at $1400^{\circ}C$ for 4hrs after the oxidation for 3hrs to grain boundary using the PIA apparatus in a hot-cell. In order to oxidize the grain boundary, the oxidation temperature increased up to $500^{\circ}C$ and held for 3hrs in the mixed gas (60 ml He and 100 ml STD-air) atmosphere. The amount of 85Kr during the whole test process was measured to know the fission gas release behavior using the online system of a beta counter and a gamma counter. The detailed micro-structure was observed by a SEM to confirm the change of the fuel morphology after this test. As the annealing temperature increased, the fission products were observed to move to the grain surface and grain boundary of the $UO_2$ matrix. This specimen was re-structured through the reduction process, and the grain sizes were distributed from 5 to $10\;{\mu}m$.

• Journal of the Mineralogical Society of Korea
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• v.24 no.4
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• pp.289-300
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• 2011

Atomistic origins of carbon solubility into silicates are essential to understand the effect of carbon on the properties of silicates and evolution of the Earth system through igneous and volcanic processes. Here, we investigate the atomic structure and NMR properties of dissolved carbon in enstatite using Raman spectroscopy and quantum chemical calculations. Raman spectrum for enstatite synthesized with 2.4. wt% of amorphous carbon at 1.5 GPa and $1,400^{\circ}C$ shows vibrational modes of enstatite, but does not show any vibrational modes of $CO_2$ or ${CO_3}^{2-}$. The result indicates low solubility of carbon into enstatite at a given pressure and temperature conditions. Because $^{13}C$ NMR chemical shift is sensitive to local atomic structure around carbon and we calculated $^{13}C$ NMR chemical shielding tensors for C substituted enstatite cluster as well as molecular $CO_2$ using quantum chemical calculations to give insights into $^{13}C$ NMR chemical shifts of carbon in enstatite. The result shows that $^{13}C$ NMR chemical shift of $CO_2$ is 125 ppm, consistent with previous studies. Calculated $^{13}C$ NMR chemical shift of C is ~254 ppm. The current calculation will alllow us to assign potential $^{13}C$ NMR spectra for the enstatite dissolved with carbon and thus may be useful in exploring the atomic environment of carbon.

• Proceedings of the KIEE Conference
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• 1994.07b
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• pp.1333-1335
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• 1994

The nitrification of pure iron powders is found to occur even at room temperature by high energy ball milling in $NH_3$ gas atmosphere. The powders of metastable iron nitrides ($0<at.%N{\le}23.3$) thus produced are identified as the super-saturated bee structure for the N content below 14.9 at.%N and the high temperature phase of the hcp structure above 19.4 at.%N. The atomic volume of Fe in the bcc phase is found to be smaller than that of the N-martensite reported in the literature. Magnetization at room temperature gradually decreases with increasing the N concentration in contrast to the enhancement reported for the bet nitrides. Neutron diffraction experiment also provide detailed information about the local structure surrounding the nitrogen atom. The coordination number of Fe atom around a nitrogen atom for the iron nitride containing 9.5 at.%N turns out to be 3.9 atoms.

• Tribology and Lubricants
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• v.11 no.5
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• pp.128-135
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• 1995

Atomic force microscopy/friction force microscopy (AFM/FFM) techniques are increasingly used for tribological studies of engineering surfaces at scales, ranging from atomic and molecular to microscales. These techniques have been used to study surface roughness, adhesion, friction, scratching/wear, indentation, detection of material transfer, and boundary lubrication and for nanofabrication/nanomachining purposes. Micro/nanotribological studies of single-crystal silicon, natural diamond, magnetic media (magnetic tapes and disks) and magnetic heads have been conducted. Commonly measured roughness parameters are found to be scale dependent, requiring the need of scale-independent fractal parameters to characterize surface roughness. Measurements of atomic-scale friction of a freshly-cleaved highly-oriented pyrolytic graphite exhibited the same periodicity as that of corresponding topography. However, the peaks in friction and those in corresponding topography were displaced relative to each other. Variations in atomic-scale friction and the observed displacement has been explained by the variations in interatomic forces in the normal and lateral directions. Local variation in microscale friction is found to correspond to the local slope suggesting that a ratchet mechanism is responsible for this variation. Directionality in the friction is observed on both micro- and macro scales which results from the surface preparation and anisotropy in surface roughness. Microscale friction is generally found to be smaller than the macrofriction as there is less ploughing contribution in microscale measurements. Microscale friction is load dependent and friction values increase with an increase in the normal load approaching to the macrofriction at contact stresses higher than the hardness of the softer material. Wear rate for single-crystal silicon is approximately constant for various loads and test durations. However, for magnetic disks with a multilayered thin-film structure, the wear of the diamond like carbon overcoat is catastrophic. Breakdown of thin films can be detected with AFM. Evolution of the wear has also been studied using AFM. Wear is found to be initiated at nono scratches. AFM has been modified to obtain load-displacement curves and for nanoindentation hardness measurements with depth of indentation as low as 1 mm. Scratching and indentation on nanoscales are the powerful ways to screen for adhesion and resistance to deformation of ultrathin fdms. Detection of material transfer on a nanoscale is possible with AFM. Boundary lubrication studies and measurement of lubricant-film thichness with a lateral resolution on a nanoscale have been conducted using AFM. Self-assembled monolyers and chemically-bonded lubricant films with a mobile fraction are superior in wear resistance. Finally, AFM has also shown to be useful for nanofabrication/nanomachining. Friction and wear on micro-and nanoscales have been found to be generally smaller compared to that at macroscales. Therefore, micro/nanotribological studies may help def'me the regimes for ultra-low friction and near zero wear.

• Journal of the Mineralogical Society of Korea
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• v.23 no.4
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• pp.403-411
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• 2010

Essentials of understanding the geochemical evolution and geophysical processes in Earth's system are macroscopic properties and atomistic (and electronic) structures of Earth materials. Recent advances in quantum calculations based on the density functional theory allow us to unveil the previously unknown details of local atomic structures in diverse silicates in Earth's interior. Here, we report the O K-edge ELNES (energy-loss near-edge structure; ELNES) spectra and PLDOS (partial local density of states) for oxygen atoms in ${\alpha}$-quartz and stishovite using the quantum calculations based on FP-LAPW (full potential linearized augmented plane wave). The calculated O K-edge ELNES spectrum of ${\alpha}$-quartz shows a strong peak at ~538 eV due to comer-sharing oxygen linking two $SiO_4$ tetrahedra and that for stishovite shows two distinct peaks at ~537 and ~543 eV corresponding to edge-sharing oxygen linking $SiO_6$ octahedra. The significant differences in spectral features of O K-edge ELNES spectra suggest that the O K-edge features can be useful indicator to distinguish various oxygen sites in diverse crystal and amorphous silicates in the Earth's interior.

• Smart Structures and Systems
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• v.25 no.4
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• pp.501-514
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• 2020

This article presents a comprehensive model to investigate a free vibration and resonance frequencies of nanostructure perforated beam element as nano-resonator. Nano-scale size dependency of regular square perforated beam is considered by using nonlocal differential form of Eringen constitutive equation. Equivalent mass, inertia, bending and shear rigidities of perforated beam structure are developed. Kinematic displacement assumptions of both Timoshenko and Euler-Bernoulli are assumed to consider thick and thin beams, respectively. So, this model considers the effect of shear on natural frequencies of perforated nanobeams. Equations of motion for local and nonlocal elastic beam are derived. After that, analytical solutions of frequency equations are deduced as function of nonlocal and perforation parameters. The proposed model is validated and verified with previous works. Parametric studies are performed to illustrate the influence of a long-range atomic interaction, hole perforation size, number of rows of holes and boundary conditions on fundamental frequencies of perforated nanobeams. The proposed model is supportive in designing and production of nanobeam resonator used in nanoelectromechanical systems NEMS.

• Electrical & Electronic Materials
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• v.8 no.6
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• pp.715-720
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• 1995

기계적 합금화법에 의한 비정질화 과정을 Ni-Ta계 및 Cu-Ta계에 대하여 조사하였다. Ni-Ta합금계는 혼합엔탈피가 음이나, Cu-Ta계는 혼합엔탈피가 양인 열역학적으로 대조적인 합금계이다. 볼밀 중 발생하는 원자구조 변화를 중성자회절법을 이용하여 관찰하였다. 두 합금게에 있어서 기계적 합금화에 의한 비정질상이 생성되었다. 비정질 Cu-Ta합금의 local원자구조를 혼합엔탈피가 크게 음인 Ni-Ta계의 결과와 비교하였다. 그 결과, 대조적 특성을 가진 두 합금계임에도 불구하고 원자크기가 작은 Ni 및 Cu가 bcc Ta의 결정격자 속으로 우선적으로 침입함으로써 비정질화가 진행됨을 알 수 있었다.

• Journal of the Korean Magnetics Society
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• v.5 no.5
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• pp.376-379
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• 1995

Employing the muffin-tin-orbital theory combined with pseudo-potential concepts, we have evaluated hybridization matrix elements between R and T sites in $RT_{2}$ compounds. The matrix elements are calculated with two parameters, the interatomic distance between R and T atoms from the crystal structure data, and the expectation values of the radial distances for the radial wave functions of the ground state charge densities, which are obtained from the linearized muffin-tin orbital band method within the local density approximation. It is found that the R 4f/T 3d hybridization matrix elements decrease with an increasing atomic number from R=Ce to Gd, and that they are smaller in $RNi_{2}$ than in $RCo_{2}$, which are consistent with trends observed in recent photoemission spectroscopy experiments. It is also found that the magnitudes of the hybridization matrix elements in $RFe_{2}$ are comparable to those in $RNi_{2}$.

• Applied Microscopy
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• v.45 no.3
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• pp.107-114
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• 2015

Two-dimensional (2D) materials containing hole defects are a promising substitute for conventional nanopore membranes like silicon nitride. Hole defects on 2D materials, as atomically thin nanopores, have been used in nanopore devices, such as DNA sensor, gas sensor and purifier at lab-scale. For practical applications of 2D materials to nanopore devices, researches on characteristics of hole defects on graphene, hexagonal boron nitride and molybdenum disulfide have been conducted precisely using transmission electron microscope. Here, we summarized formation, features, structural preference and stability of hole defects on 2D materials with atomic-resolution transmission electron microscope images and theoretical calculations, emphasizing the future challenges in controlling the edge structures and stabilization of hole defects. Exploring the properties at the local structure of hole defects through in situ experiments is also the important issue for the fabrication of realistic 2D nanopore devices.