• 대한금속재료학회지
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• 제46권12호
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• pp.771-779
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• 2008

An effective way of increasing the strength and fracture toughness of reactor pressure vessel steels is to change the material specification from that of Mn-Mo-Ni low alloy steel(SA508 Gr.3) to Ni-Mo-Cr low alloy steel(SA508 Gr.4N). In this study, we evaluate the effects of alloying elements on the microstructural characteristics of Ni-Mo-Cr low alloy steel. The changes in the stable phase of the SA508 Gr.4N low alloy steel with alloying elements were evaluated by means of a thermodynamic calculation conducted with the software ThermoCalc. The changes were then compared with the observed microstructural results. The calculation of Ni-Mo-Cr low alloy steels confirms that the ferrite formation temperature decreases as the Ni content increases because of the austenite stabilization effect. Consequently, in the microscopic observation, the lath martensitic structure becomes finer as the Ni content increases. However, Ni does not affect the carbide phases such as $M_{23}C_6 $ and $M_7C_3$. When the Cr content decreases, the carbide phases become unstable and carbide coarsening can be observed. With an increase in the Mo content, the $M_2C$ phase becomes stable instead of the $M_7C_3$ phase. This behavior is also observed in TEM. From the calculation results and the observation results of the microstructure, the thermodynamic calculation can be used to predict the precipitation behavior.

• Bulletin of the Korean Chemical Society
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• 제26권1호
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• pp.32-33
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• 2005

• 한국기계기술학회지
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• 제13권2호
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• pp.115-121
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• 2011

The size of hydrogen molecule is not so small as to invade into the lattice of material, and therefore, hydrogen invades into the material as atom. Hydrogen movement is done by diffusion or dislocation movement in the near crack tip or plastic deformation. Hydrogen appeared to have many effects on the mechanical properties of the Cr-Mo steel alloys. The materials for this study are 1.25Cr-0.5Mo and 2.25Cr-1Mo steels used at high temperature and pressure. The hydrogen amount obtained by theoretical calculation was almost same with the result solved by finite element analysis. The distribution of hydrogen concentration and average concentration was calculated for a flat specimen. Also, finite element analysis was employed to simulate the redistribution of hydrogen due to stress gradient. The calculation of hydrogen concentration diffused into the material by finite element method will provide the basis for the prediction of delayed fracture of notched specimen. The distribution of hydrogen concentration invaded into the smooth and notched specimen was obtained by finite element analysis. The hydrogen amount is much in smooth specimen and tends to concentrate in the vicinity of surface. Hydrogen embrittlement susceptibility of notched specimen after hydrogen charging is more remarkable than that of smooth specimen.

• Bulletin of the Korean Chemical Society
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• 제14권4호
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• pp.476-480
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• 1993

The ab initio calculations were performed on ClO and $ClO^+$ using the configuration interaction and M${\phi}$ller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31$G^*$ and 6-311$G^*$, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of $ClO^+$ were also predicted.

• Nuclear Engineering and Technology
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• 제31권6호
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• pp.595-607
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• 1999

The reaction cross-sections of $^{nat}$Ti(p,X)$^{48}$ V, $^{nat}$Fe(p,X)$^{56}$ Co, $^{nat}$Cu(p,X)$^{65}$ Zn and $^{nat}$Mo(p,X)$^{96}$ Tc for TLA application are calculated in the frame of the ECIS-GNASH code system up to 60 MeV. The calculated results are compared with the experimental data taken from the EXFOR at the NEA Data Bank. A preliminary calculation with the global optical parameters of Varner et al. shows considerable differences from the experimental data at low energy range. The global optical parameters for the imaginary volume potential and the diffuseness of the imaginary potential are adjusted to achieve a better description of the experimental data in the vicinities of peak position below 16 MeV. 16 MeV.

• Nuclear Engineering and Technology
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• 제55권9호
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• pp.3464-3471
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• 2023

The Uranium/Molybdenum metallic fuel has been proposed as promising advanced fuel concept especially in the dispersed fuel geometry. The fuel is manufactured in the form of small fuel droplets (particles) placed in a fuel pin covered by a matrix. In addition to fuel particles, the pin contains voids necessary to compensate material swelling and release of fission gases from the fuel particles. When investigating this advanced fuel design, two important questions were raised. Can the dispersed fuel performance be analyzed using homogenization without significant inaccuracy and what size of fuel drops should be used for the fuel design to achieve optimal utilization? To answer, 2D burnup calculations of fuel assemblies with different fuel particle sizes were performed. The analysis was supported by an additional 3D fuel pin calculation with the dispersed fuel particle size variations. The results show a significant difference in the multiplication factor between the homogenized calculation and the detailed calculation with precise fuel particle geometry. The recommended fuel particle size depends on the final burnup to be achieved. As shown in the results, for lower burnup levels, larger fuel drops offer better multiplication factor. However, when higher burnup levels are required, then smaller fuel drops perform better.

• 한국재료학회지
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• 제25권11호
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• pp.642-646
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• 2015

Super alloys, which can be divided into three categories, i.e. Ni-base, Co-base, and Fe-base alloys, are widely used for high temperature applications. Since superalloys contain many alloying elements and precipitates, their chemistry and processing parameters need to be carefully designed. In this study, we designed a new Ni alloy to prevent corrosion due to water vapor and gases at high temperatures. The new alloy was designed using the theoretical value of the resulting energy electronic state calculation($DV-X{\alpha}$ method). The components that were finally used were Cr, Mo, and Ti, with Ni as a base. For these alloys, elements were selected in order to compare their values with that of the average theoretical basis for an Inconel 625 alloy. Finally, two kinds of Ni alloy were designed: Ni-28Cr-4Mo-2Ti and Ni-20Cr-10Mo-1Ti.

• Bulletin of the Korean Chemical Society
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• 제10권4호
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• pp.377-381
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• 1989

The spectroscopic properties of $FO^+$ and FO were investigated by ab initio calculation. Several different levels of theory, $MP3/6-31G^*,\;MP4/6-311G^*\;and\;CISD/6-31G^*$, were tried and compared with experimental results of FO. In the overall performance the CISD showed the best agreement. Based on these results the spectroscopic constants of $FO^+$ are predicted.

• EDISON SW 활용 경진대회 논문집
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• 제5회(2016년)
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• pp.373-376
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• 2016

Transition metal dichalcogenides (TMDs) such as $MoS_2$ is the thinnest semiconductor, exhibits promising prospects in the applications of optoelectronics, catalysis and hydrogen storage devices. Uniform and high quality $MoS_2$ is highly desirable in large area for its applications on commercial scale and fundamental research. Many experimental techniques i.e CVD have been developed to successfully synthesis $MoS_2$ on large scale, here in this work atomistic detail to understand the growth mechanism is addressed which was greatly overlooked. Here based on first principles calculation we found that polarity of seeding promter (crystal violet considerd in this work) controls the growth mechanism. It is also found that molybdenum destroys the precursor while sulfur adsorption with precursor is favorable.

• 한국자기학회지
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• 제26권3호
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• pp.71-75
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• 2016

단층 $MoS_2$는 1H 상을 가질 때 에너지적으로 가장 안정하다고 알려져 있지만, 전자선 등을 이용하여 에너지를 가하면 1T 상으로 상전이를 일으킬 수 있다. 1T 상도 1H 상과 마찬가지로 상자성 상태가 에너지적으로 안정하지만 1H $MoS_2$에 국소적인 1T 상이 존재하는 구조는 자성을 가질 수 있음을 알았다. 본 연구에서 도입한 ($2{\times}2$) 초격자에 2H와 1T가 3 : 1의 비율로 존재하는 국소 1T 구조 일 때 계산된 자기모멘트는 약 $0.049{\mu}_B/MoS_2$이었으며, 초격자 내의 1T 환경의 Mo 원자가 대부분의 자기모멘트를 기여하는 것으로 나타났다. 따라서 단층 $MoS_2$ 내에 자연스러운 자성/비자성 경계가 생성되므로 단층 $MoS_2$가 스핀트로닉스 소자로 응용 가능할 것으로 기대한다.