• Title/Summary/Keyword: Electronic equilibrium

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A First-principles Study on Magnetic and Electronic Properties of Ni Impurity in bcc Fe

  • Rahman, Gul;Kim, In-Gee
    • Journal of Magnetics
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    • v.13 no.4
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    • pp.124-127
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    • 2008
  • The magnetic and electronic properties of Ni impurity in bcc Fe ($Ni_1Fe_{26}$) are investigated using the full potential linearized augmented plane wave (FLAPW) method based the generalized gradient approximation (GGA). We found that the Ni impurity in bcc Fe increases both the lattice constant and the magnetic moment of bcc Fe. The calculated equilibrium lattice constant of $Ni_1Fe_{26}$ in the ferromagnetic state was 2.84 A, which is slightly larger than that of bcc Fe (2.83 ${\AA}$). The averaged magnetic moment per atom of $Ni_1Fe_{26}$ unit cell was calculated to be $2.24{\mu}_B$, which is greater than that of bcc Fe (2.17 ${\mu}_B$). The enhancement of magnetic moment of $Ni_1Fe_{26}$ is mainly contributed by the nearest neighbor Fe atom of Ni, i.e., Fe1, and this can be explained by the spin flip of Fe1 d states. The density of states shows that Ni impurity forms a virtual bound state (VBS), which is contributed by Ni $e_{g{\downarrow}}$ states. We suggest that the VBS caused by the Ni impurity is responsible for the spin flip of Fe1 d states.

Structural ordering, electronic and magnetic properties of bundled $Mo_6S_9-_xI_x$ nanowires

  • Kang, Seoung-Hun;Tomanek, David;Kwon, Young-Kyun
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.02a
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    • pp.55-55
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    • 2010
  • We use ab initio density functional theory to determine the effect of bundling on the equilibrium structure, electronic and magnetic properties of $Mo_6S_{9-x}I_x$nanowires with x = 0, 3, 4.5, 6. Each unit cell of these systems contains two $Mo_6S_{6-x}I_x$ clusters connected by S3 linkages to form an ordered linear array. Due to the bi-stability of the sulfur linkages, the total energy of the nanowires exhibits typically many minima as a function of the wire length. We find that nanowires can switch over from metallic to semiconducting by applying axial stress. Structural order is expected in bundles with x=0 and x=6, since there is no disorder in the decoration of the Mo clusters. In bundles with other stoichiometries, we expect structural disorder to occur. We find the optimum inter-wire distance to depend sensitively on the orientation of the wires, but only weakly on x. It is also found that the electronic properties of nanowires are affected strongly due to bundling of nanowires exhibiting very unusual Fermi surfaces. Furthermore, ferromagnetic behaviors are observed in selected stable and many more unstable atomic arrangements in nanowire bundles.

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Estimation of Trip Matrices from Traffic Counts : An Equilibrium Approach (교통망 평형 조건하에서 링크 교통량 자료를 이용한 기종점 통행표 추정방법에 관한 연구)

  • 오재학
    • Journal of Korean Society of Transportation
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    • v.10 no.1
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    • pp.55-62
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    • 1992
  • 교통수요는 교통정책 및 교통시설 계획의 수립 및 평가에 중요한 영향을 미치게 되므로 교통수요의 예측은 교통연구에서 중요한 부문을 차지하고 있다. 도로밑에 설치된 전자차량감지기(Electronic Vehicle Detector)로부터 자동 수집된 링크 교통량 자료(Traffic Counts)를 주요 입력자료로 이용하여 계획지역의 기종점 통행표(Origin Destination Trip Matrix)를 작성할 수 있는 기법 들이 최근 수년동안 많이 발달하게 되었다. 이러한 새로운 기법들은 가구조사(Home Inteview), 노변면접조사(Road-Side Interview)등을 토하여 조사된 자료를 기초로하는 전통적은 4단계 교통수요추정방법(Conventional 4-Stage Estimation Method)-통행발생(Generation), 통행분포(Distribution), 수단선택(Modal Split), 교통배분(Assignment)-과 비교하여 첫째로 정확도가 높은 링크 교통량 자료를 별도의 조사를 거치지 않고서도 수집이 가능하기 때문에 조사비용이 거의 들지 않아도 되어 경제적이고, 둘째로 전통적인 수요예측방법들에서 요구되어지는 복잡한 모형수립 및 계수조정(Parameter Calibration)이 필요하지 않아 간편하고 셋째로 오래전에 작성된 기종점 통행표를 단순히 링크 교통량 자료만을 이용하여 쉽게 보완할 수 있어 지속적인 자료의 축적(Data Age-ing)이 가능하며 더 나아 가서 소위 연속적인 교통 계획 및 교통시설관리(Continuous Transport Planning and Management)를 가능케 하는 등의 여러 장점 때문에 많은 주목을 받아 오고 최근 몇 년이 꾸준히 실무에 유용하게 적용이 되고 있는 실정이다. 본 연구는 링크 교통량자료를 이용하여 기종점 통행표를 작성하기 위하여 개발된 기존의 여러 기법들 가운데 특히 용량제약조건(Capacity-Restrained Condition)하에서 기존의 방법들을 상호 검토한 후 Wardrop의 교통망 평형원칙(Wardrop's First Network Equilibrium Principle)을 만족하는 새로운 추정기법을 제의하고 이의 시험결과를 논의하는 것을 주요내용으로 한다. 링크 교통량 자료를 이용하여 기종점 통행표를 작성하는 기법들의 근본 목표는 조사된 링크 교통량(Ob-served Traffic Counts)에 가장 근접한 교통망 통행 배정 링크 교통량(Assigned Link Volumes)을 재현(Re-producing)할 수 있는 기종점 통행표들 중에서 최적의 기종점 통행표를 발견하는 것이다. 따라서 교통망에서 통행자의 여행 경로 배정을 가장 잘 반영할 수 있는 현실적인(Realistic) 교통망 통행 배정 모형(Net-work Traffic Assignment Model)의 선택은 중요한 요소가 되며 특히 교통망에 교통체증(Traffic Conges-tion)이 심할 경우 교통망 통행자 평형조건(Network Traffic Equilibrium Condition)을 고려하기 위한 특별한 처리가 요구되어진다. 본 연구는 Whllumsen(Hall, Van Vliet and Willumsen, 1980)에 의하여 개발된 ME2(Maximum Entropy Matrix Estimation)기법에서 반복식 추정방법(Sequential Estimation Method)을 사용할 경우 Wardrop의 평형조건을 만족하는 기종점 통행표를 구할 수 없다는 단점을 극복하기 위한 방안으로서 엔트로피 극대화문제와 교통망 평형 조건(Entropy Maximisation and Network Equilibrium Condition)의 두 문제를 동시에 해결할 수 있는 새로운 수식모형과 이를 풀기 위한 알고리즘(Simultaneous Solution Algorithm)을 제의하였다. 제의된 수식모형과 알고리즘을 예제 교통망(Example Network)을 이용한 시험하고 그 결과를 ME2 의 반복식 추정 방법으로부터 구한 기종점 통행표와 비교 검토하였다.

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A numerical tool for thermo-mechanical analysis of multilayer stepped structures

  • Bagnoli, Paolo Emilio;Girardi, Maria;Padovani, Cristina;Pasquinelli, Giuseppe
    • Structural Engineering and Mechanics
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    • v.48 no.6
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    • pp.757-774
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    • 2013
  • An integrated simulation tool for multilayer stepped pyramidal structures is presented. The tool, based on a semi-analytical mathematical strategy, is able to calculate the temperature distributions and thermal stresses at the interfaces between the layers of such structures. The core of the thermal solver is the analytical simulator for power electronic devices, DJOSER, which has been supplemented with a mechanical solver based on the finite-element method. To this end, a new ele-ment is proposed whose geometry is defined by its mean surface and thickness, just as in a plate. The resulting mechanical model is fully three-dimensional, in the sense that the deformability in the direction orthogonal to the mean surface is taken into account. The dedicated finite element code developed for solving the equilibrium problem of structures made up of two or more superimposed plates subjected to thermal loads is applied to some two-layer samples made of silicon and copper. Comparisons performed with the results of standard finite element analyses using a large number of brick elements reveal the soundness of the strategy employed and the accuracy of the tool developed.

A Study on a Model Development of web Site Evaluation in Digital Library Using AHP Technique (전자도서관 웹사이트 평가 모델 개발을 위한 AHP (Analytic Hierarchy Process)기법 활용에 관한 연구)

  • Chae Kyun-Shik;Lee Eung-Bong
    • Journal of the Korean Society for Library and Information Science
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    • v.38 no.3
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    • pp.103-118
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    • 2004
  • Much investment has been to improve quality of web service as internet service is in pursuit of equilibrium. Web site of electronic library which offers various information has to be set a new standard for improving users service satisfaction by developing objsctive evaluation system. In this research we acquired standard of evaluation parameter such as contents, design, navigation, feedback, reference, privacy by analyzing domestic web site of electronic library We evaluated constructed model of usability evaluation using AHP(Analytic Hierarchy Process). We develop 'digital library web site evaluation model' based systematic analysis through polling category selected as evaluation guide.

Magnetic Properties of Fe-System Thin Films with Non-equilibrium Phases (비평형 Fe계 박막의 자기 특성)

  • Kim, H.S.;Min, B.K.;Song, J.S.;Oh, Y.W.;Lee, W.J.;Lee, D.Y.;Kim, l.S.
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2000.05b
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    • pp.13-16
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    • 2000
  • In this study, we have fabricated nonequilibrium $Fe_{85.6}Zr_{3.3}B_{5.7}Ag_{5.4}$ thin film, which contains an additional insoluble element Ag, by using DC magnetron sputtering method. We have investigated the magnetic properties of amorphous $Fe_{85.6}Zr_{3.3}B_{5.7}Ag_{5.4}$ thin film as a function of rotational field annealing(RFA). After deposition, the amorphous $Fe_{85.6}Zr_{3.3}B_{5.7}Ag_{5.4}$ thin film annealed by rotational field annealing method at $350^{\circ}C$ for an hour was founded to have high permeability of 8680 of 100 MHz, 0.2 mOe, low coercivity of 0.86 De and very low core loss of 1.3 W/cc at 1 MHz, 0.1T.

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A Study on Reliability-driven Device Placement Using Simulated Annealing Algorithm (시뮬레이티드 어닐링을 이용한 신뢰도 최적 소자배치 연구)

  • Kim, Joo-Nyun;Kim, Bo-Gwan
    • Journal of the Institute of Electronics Engineers of Korea SD
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    • v.44 no.5
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    • pp.42-49
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    • 2007
  • This paper introduces a study on reliability-driven device placement using simulated annealing algorithm which can be applicable to MCM or electronic systems embedded in a spacecraft running at thermal conduction environment. Reliability of the unit's has been predicted with the devices' junction temperatures calculated from FDM solver and optimized by simulated annealing algorithm. Simulated annealing in this paper adopts swapping devices method as a perturbation. This paper describes and compares the optimization simulation results with respect to two objective functions: minimization of failure rate and minimization of average junction temperature. Annealing temperature variation simulation case and equilibrium coefficient variation simulation case are also presented at the two respective objective functions. This paper proposes a new approach for reliability optimization of MCM and electronic systems considering those simulation results.

A study on the design of boron diffusion simulator applicable for shallow $p^+-n$ junction formation (박막 $p^+-n$ 접합 형성을 위한 보론 확산 시뮬레이터의 제작에 관한 연구)

  • Kim, Jae-Young;Kim, Bo-Ra;Hong, Shin-Nam
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2004.04b
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    • pp.30-33
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    • 2004
  • Shallow p+-n junctions were formed by low-energy ion implantation and dual-step annealing processes The dopant implantation was performed into the crystalline substrates using $BF_2$ ions. The annealing was performed with a rapid thermal processor and a furnace. FA+RTA annealing sequence exhibited better junction characteristics than RTA+FA thermal cycle from the viewpoint of junction depth. A new simulator is designed to model boron diffusion in silicon, which is especially useful for analyzing the annealing process subsequent to ion implantation. The model which is used in this simulator takes into account nonequilibrium diffusion, reactions of point defects, and defect-dopant pairs considering their charge states, and the dopant inactivation by introducing a boron clustering reaction. Using a resonable parameter values, the simulator covers not only the equilibrium diffusion conditions but also the nonequilibrium post-implantation diffusion. Using initial conditions and boundary conditions, coupled diffusion equation is solved successfully. The simulator reproduced experimental data successfully.

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Charge Transport Properties of Boron/Nitrogen Binary Doped Graphene Nanoribbons: An ab Initio Study

  • Kim, Seong Sik;Kim, Han Seul;Kim, Hyo Seok;Kim, Yong Hoon
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.180.2-180.2
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    • 2014
  • Opening a bandgap by forming graphene nanoribbons (GNRs) and tailoring their properties via doping is a promising direction to achieve graphene-based advanced electronic devices. Applying a first-principles computational approach combining density functional theory (DFT) and DFT-based non-equilibrium Green's function (NEGF) calculation, we herein study the structural, electronic, and charge transport properties of boron-nitrogen binary edge doped GNRs and show that it can achieve novel doping effects that are absent for the single B or N doping. For the armchair GNRs, we find that the B-N edge co-doping almost perfectly recovers the conductance of pristine GNRs. For the zigzag GNRs, it is found to support spatially and energetically spin-polarized currents in the absence of magnetic electrodes or external gate fields: The spin-up (spin-down) currents along the B-N undoped edge and in the valence (conduction) band edge region. This may lead to a novel scheme of graphene band engineering and benefit the design of graphene-based spintronic devices.

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Effects of the length of linkers in metal-azobenzene-metal junction on transmission and ON/OFF ratio

  • Yeo, Hyeonwoo;Kim, Han Seul;Kim, Yong-Hoon
    • Proceeding of EDISON Challenge
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    • 2017.03a
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    • pp.499-505
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    • 2017
  • Photoisomerizing molecules which can transform their structure by the light irradiation have great deal for the application of photo-switching devices. And azobenzene is the representive type of the photoisomerizing molecules. It can transform their trans- structures into cis- structure as the light for certain wave lengths they receive. This property shows the potential of ON/OFF switching functionalization which can be used into the nano scale photo switch. Furthermore, many studies are interested in the organic linkers that connect the azobenzene and metal electrodes. We used S, $CH_2S$, $(CH_2)_4S$ as the linker to watch the influence of linkers for electronic properties. So We suggest a photoswitching device based on the vertical junction using the first-principles calculations with density functional theory and non-equilibrium Greens function (NEGF). By analyzing the electronic structure and tunneling current caused by the structural difference of the system between cis- and trans- azobenzene, the difference in switching mechanism, ON/OFF ratio and transmission will be watched as the linker changes. And finally We will suggest which linker would be the better for the optimal device architecture which can achieve high control of the ON/OFF photocurrent ratio. This result will show the potential of azobenzene-based photoswitch and provide the critical insight in constructing the optimal device architecture.

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