• 제목/요약/키워드: FE calculation

검색결과 222건 처리시간 0.023초

이중 철 효소의 전자구조 및 자기구조 계산 (Electronic and Magnetic Structure Calculations of Diiron Enzymes)

  • 박기택
    • 한국자기학회지
    • /
    • 제25권4호
    • /
    • pp.106-110
    • /
    • 2015
  • Fe 원자 2개를 포함한 2종류의 이중 철 효소의 전기구조 및 자기적 성질을 제1원리의 범밀도함수법을 이용하여 계산하였다. 계산 된 결과, 전자구조는 주위 6개의 배위 원자로 인해 비슷한 모습을 보이고 있었다. 총 에너지 계산에서는 두 종류 모두 반강자성적 상호작용이 낮은 에너지를 가지고 있었다. 계산 된 $Fe^{+3}$ 원자 사이의 교환상호작용 크기는 diiron-4가 diiron-2보다 한 단위 큰 값을 얻었고, 실험과 잘 일치하였다. 이 원인은 diiron-4가 더 가까운 Fe-O 원자거리를 가지고 있었고, Fe 사이 산소 매개 원자의 2p 준위가 높아 강한 초교환상호작용을 일으켰다. 또한, 직각에 가까운 diiron-2 Fe-O-Fe 각도보다 커서 Fe-O의 강한 ${\sigma}$ 결합으로 인한 초교환상호작용의 결과이다.

페로브스카이트 구조를 가지는 Ti0.96Co0.02Fe0.02O2의 전자구조와 자성 (A First-principles Study on the Electronic Structures and Magnetism of Antiperovskite Ti0.96Co0.02Fe0.02O2)

  • 송기명;;이재일
    • 한국자기학회지
    • /
    • 제18권3호
    • /
    • pp.85-88
    • /
    • 2008
  • 페로브스카이트 구조를 가지는 전이금속 질화물인 $FeCo_3N$$NiCo_3N$의 전자구조를 전전자 총퍼텐셜선형보강평면파(all electron FLAPW) 방법에 의해 계산하고, 그 결과를 $Co_4N$의 전자구조와 비교함으로써 꼭지점에 위치한 Co 원자(CoI)를 Fe과 Ni 원자로 대치하였을 때의 영향을 탐구하였다. CoI원자를 각기 Fe와 Ni 원자로 대치한 경우에 면심위치의 CoII 원자의 자기모멘트는 1.458과 $1.494\;{\mu}_B$으로 대치하지 않은 경우와 비교하여 커다란 차이가 없었다. $FeCo_3N$$NiCo_3N$에서 꼭지점에 위치한 Fe와 Ni 원자의 자기모멘트는 각기 3.086과 $0.795\;{\mu}_B$로 거의 포화된 값을 가졌으며, 국소적 자성을 나타냈다.

폐식각액 재생공정 설계를 위한 최적단수계산 프로그램 개발 (Development of Optimal Stage Calculation Program for the Design of Waste Etchant Recovering Process)

  • 소원섭;박진수;정재학;서길수
    • 청정기술
    • /
    • 제15권3호
    • /
    • pp.165-171
    • /
    • 2009
  • 본 연구에서는 전자산업에서 주로 사용되는 invar 강판재료를 식각한 후 생성되는 $FeCl_2$$FeCl_3$로 환원하여 회수한 후 재사용하기 위한 식각액 재생공정에서 $FeCl_3$의 회수 농도와 재생공정의 단수와의 관계를 규명하고 원하는 $FeCl_3$ 회수 농도를 얻기 위한 공정의 최적단수를 얻어낼 수 있는 simulation program을 개발하였다. 이 프로그램을 위한 여러 가지 parameter는 pilot 실험을 통해 얻었다. 개발된 프로그램에 의한 공정 모사는 폐액의 발생량 및 처리비용을 극소화할 수 있다. 또한 개발된 프로그램은 원하는 $FeCl_3$의 농도를 얻기 위한 식각액 재생시스템의 최적단수와 공정시간을 계산할 수 있다. 개발된 프로그램은 실제 전자산업에서 식각액 재생 장치의 최적 용량 산정과 식각액 회수 시스템 최적단수 계산에 활용되었다.

탄소성 변형을 고려한 연속압연시 롤스탠드간 장력해석 (Calculation of Tensile Load between Roll Stands in Continuous Rolling System considering the Elasto-Plastic Behavior)

  • 신남도;손일헌;강경필;이경훈
    • 한국소성가공학회:학술대회논문집
    • /
    • 한국소성가공학회 2008년도 추계학술대회 논문집
    • /
    • pp.286-287
    • /
    • 2008
  • The determination of roll speeds in continuous rolling system is an important factor along with the design of roll profile and roll gap. The tensile force on the workpiece induces reduced cross section area and the compressive force induces wrinkles. To determine the optimal roll speeds of current rough rolling system for wire rod, FE analysis was performed. We could predict the workpiece shape and the stress level more precisely by considering the elasto-plastic behavior of workpiece. Also the efficient analysis methodology is presented to reduce the calculation time by combining the ALE and lagrangian method.

  • PDF

편광-자기장 눈금조정 곡선 (POLARIZATION-MAGNETIC FIELD CALIBRATION CURVE)

  • 김갑성
    • 천문학논총
    • /
    • 제12권1호
    • /
    • pp.1-21
    • /
    • 1997
  • We have obtained theoretical calibration curves to convert the amount of polarization into the strength of magnetic field, by a numerical calculation of radiation transfer for the polarized spectral line of FeI $6303{\AA}$. In our calculation, three kinds of atmospheric models (VAL-C, penumbra, umbra) have been used to make a proper calibration for an active region composed of quiet, penumbral and umbral areas. It was found that firstly, the results of our calculation depend highly on a kind of atmospheric model rather than on any other input parameters used in a model. Secondly, observed line profile showed m solar spectrum atlas proved to be very similar to the calculated profiles obtained by using a penumbra model. Finally, another method except this calibration curve should be developed to estimate correctly the distribution of magnetic field in solar active region from the observation of polarized spectral line.

  • PDF

규소강판을 이용한 실드케이스의 차폐효과 (A Study on Shield Effect of Shield Case using SiFe Sheet)

  • 신동규;김영학
    • 조명전기설비학회논문지
    • /
    • 제28권2호
    • /
    • pp.48-53
    • /
    • 2014
  • The shield effect of 4 layered shield case was investigated in this paper. The material of the case was non-oriented SiFe sheet with a thickness of 0.5mm. The size of the case was 100mm wide, 100mm high and 300mm long. Relative permeability of SiFe sheet was needed to calculate shield effect. It was obtained from the measurement by a ferrite yoke and from the calculation by eddy current FEM analysis. Three configurations were used to connect both ends of SiFe sheet. First one is a connection by double-welded butt. Second one is to put the sheet the same material above the confronted both ends of the sheet to avoid a leakage magnetic flux. The last one is ideally without any connection. The shield effect of the second one agreed well with the last one and showed the shield effect of -40dB.

Fe, Cr, Mn, Si, Ni의 첨가에 의한 고력황동의 미세조직과 마모특성 (Microstructure and Wear Properties of High Strength Yellow Brass by Addition of Fe, Cr, Mn, Si and Ni)

  • 박재용;강춘식;신윤호;배정찬
    • 한국주조공학회지
    • /
    • 제17권3호
    • /
    • pp.258-266
    • /
    • 1997
  • The purpose of this study is to improve hardness and wear resistance of high strength yellow brass by adding Fe, Cr, Mn, Si and Ni. Results showed that NiO, $FeCr_2O_4$ and intermetallic compound $Mn_5Si_3$ were produced when Ni, Fe-Cr and Mn-Si were added to the yellow brass. The hardness and wear tests showed the best results with the presence of the product precipitates and intermetallic compound. The calculation of relative wear resistance by volume fraction of each phases showed that the relative wear resistance of $Mn_5Si_3$ had the highest value, that of ${\beta}$ phase had the lowest. Observation of the worn surface showed that the main wear mechanism were found to be the abrasive wear, and also showed that the wear is caused by mechanical failure at the early stage.

  • PDF

반응성 스퍼터링에 의해 제조된 Fe-Hf-N 박막의 연자기 특성에 미치는 열처리 영향 (The Effect of Annealing on Soft Magnetic Properties of Ee-Hf-N Thin Films Prepared by Reactive Sputtering)

  • 김경일;김병호;김병국;제해준
    • 한국자기학회지
    • /
    • 제10권4호
    • /
    • pp.165-170
    • /
    • 2000
  • Fe-Hf-N 연자성 박막의 물리적, 자기적 특성에 미치는 열처리 영향에 대하여 고찰하였다. Fe-Hf-N 연자성 박막을 질소분위기에서 열처리 할 경우 표면에 Fe$_2$O$_3$-Fe$_3$O$_4$으로 구성된 산화층이 생성되었고, 이 산화층 아래 Fe-Hf-O-N층이 생성되었다. 열처리 온도의 증가에 따라 Fe$_2$O$_3$-Fe$_3$O$_4$ 산화층과 Fe-Hf-O-N 층의 두께가 증가하였고, Fe$_2$O$_3$-Fe$_3$O$_4$산화층을 제외한 박막의 두께는 열처리전과 같았다. 열처리한 박막에서 표면에 생성된 Fe$_2$O$_3$-Fe$_3$O$_4$산화층의 두께를 제외하고 계산한 박막의 연자기 특성은 열처리 전의 연자기 특성에 비해 약간 떨어지는 것으로 나타났다. 그러므로, Fe-Hf-O-N층은 박막 전체의 연자기 특성을 크게 떨어뜨리지 않으며, 열처리 후 박막 전체의 연자기 특성은 Fe-Hf-O-N과 Fe-Hf-N의 다층막의 연자기 특성을 나타내는 것으로 생각된다.

  • PDF

관통구를 갖는 판구조물의 강도평가 방법에 관한 연구 (A Study on the Strength Evaluation Method of Plate Structures with Penetration-holes)

  • 김을년;장준태
    • 대한조선학회논문집
    • /
    • 제54권6호
    • /
    • pp.476-484
    • /
    • 2017
  • The purpose of this paper is to verify the structural integrity of a region with numerous penetration-holes in offshore structures such as semi-submersible rig and FPSO. In order to effectively check the yielding and buckling strength of plate members with penetration-holes, a screening analysis program was developed with the FE analysis tool to generate fine meshed model using the theoretical and analysis methods. When a hole is appeared in the plate structure members, the flow of stress is altered such that concentrations of stress form near the hole. Stress concentrations are of concern during both preliminary and detail design and need to be addressed from the perspectives of strength. To configure the geometrical shape, very fine meshed FE analysis is needed as the most accurate method. However, this method is practically impossible to apply for the strength verifications for all perforated plates. In this paper, screening analysis method was introduced to reduce analysis tasks prior to detailed FE analysis. This method is applied to not only the peak stress calculation combined stress concentration factor with nominal stress but also nominal equivalent stress calculation considering cutout effects. The areas investigated by very fine meshed analysis were to be chosen through screening analysis without any reinforcements for penetration-holes. If screening analysis results did not satisfy the acceptance criteria, direct FE analysis method as the 2nd step approach were applied with one of the coarse meshed model considering hole or with the very fine meshed model considering the hole shape and size. In order to effectively perform the local fine meshed analysis, automatic model generating program was developed based on the MSC/PATRAN which is pre-post FE analysis program. Buckling strength was also evaluated by Common Structure Rule (CSR) adopted by IACS as the stress obtained from very fine meshed FE analysis. Due to development of the screening analysis program and automatic FE modeling program, it was able to reduce the design periods and structural analysis costs.

Calibrations of Ultraviolet Excess as Metallicity Indicator of F,G,K Stars

  • Ann, Hong-Bae
    • 천문학논총
    • /
    • 제1권1호
    • /
    • pp.39-54
    • /
    • 1984
  • For F,G,K stars, their photometric data and metallicity, [Fe/H] are collected and their correlations between $\delta$(U-B) and [Fe/H] for each spectral group are examined, using a reference sequence which is defined by the stars in Woolley's catalogue and other reference sequences. Detailed examination shows that the reference sequence by Woolley's catalogue appears to be properly defined for the calculation of $\delta$(U-B) of population I stars in the solar neighborhood. It is suggested that accuracies of metallicities derived from $\delta$(U-B) can be improved if we derive the correlations between [Fe/H] and $\delta$(U-B) from the stars in each spectral group.

  • PDF