• 제목/요약/키워드: First-principles simulation

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Magnetic Properties of Ni/BN/Co Trilayer Structure: A First Principles Study

  • Hashmi, Arqum;Hong, Jisang
    • Journal of Magnetics
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    • 제20권3호
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    • pp.201-206
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    • 2015
  • Using the Vienna ab initio simulation package (VASP) incorporating both semiempirical and nonlocal van der Waals interaction, the structural, adsorption, and magnetic properties of Ni/BN/Co systems were investigated. We proposed that the relative spin direction of Ni and Co magnets can be easily tuned, because the total energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) states is small. Despite this feature, very interestingly, both Ni and Co layers manifest half-metallic state, whereas the spacer BN layer becomes weak metal for one monolayer (ML) thickness and an insulating barrier for two ML thicknesses. The half-metallic behavior of the magnetic layers seems very robust, because it is independent of the magnetic coupling between Ni and Co. This finding indicates that the Ni/BN/Co system can be used as a potential candidate for tunneling magnetoresistance system.

EVALUATION OF STATIC ANALYSIS TOOLS USED TO ASSESS SOFTWARE IMPORTANT TO NUCLEAR POWER PLANT SAFETY

  • OURGHANLIAN, ALAIN
    • Nuclear Engineering and Technology
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    • 제47권2호
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    • pp.212-218
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    • 2015
  • We describe a comparative analysis of different tools used to assess safety-critical software used in nuclear power plants. To enhance the credibility of safety assessments and to optimize safety justification costs, $Electricit{\acute{e}}$ de France (EDF) investigates the use of methods and tools for source code semantic analysis, to obtain indisputable evidence and help assessors focus on the most critical issues. EDF has been using the PolySpace tool for more than 10 years. Currently, new industrial tools based on the same formal approach, Abstract Interpretation, are available. Practical experimentation with these new tools shows that the precision obtained on one of our shutdown systems software packages is substantially improved. In the first part of this article, we present the analysis principles of the tools used in our experimentation. In the second part, we present the main characteristics of protection-system software, and why these characteristics are well adapted for the new analysis tools. In the last part, we present an overview of the results and the limitations of the tools.

환경친화적인 리노베이션 기법을 적용한 폐교의 재활용 - 폐교를 이용한 복합 예술작업공간 설계 - (Renovation of Closed School Using Sustainable Method - From Closed School to Artist Studio Complex -)

  • 홍승신;이선영
    • 교육시설
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    • 제9권4호
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    • pp.95-102
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    • 2002
  • The purpose of this study is to renovate a closed school to a artist studio complex applying sustainable principles and methods. Through the case study, the principle and methods of sustainable renovation is investigated and following strategies are extracted as a frame of renovation. First, atrium space with thermal mass using existing wall is proposed as a public gathering space. Second, light shelves for effective lighting and shading device for protecting and allowing sun light is proposed to renovate existing classroom. Third, double skin system is proposed with reflection pool to activate heating and ventilation for passive solar as well as passive cooling. Finally, simulation programs such as energy-10 and Form-Z is used to confirm the validity of the sustainable design.

Lithium Niobate (LiNbO3) Photonic Electric-Field Sensors

  • Jung, Hongsik
    • 센서학회지
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    • 제31권4호
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    • pp.194-213
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    • 2022
  • This study comprehensively reviewed four types of integrated-optic electric-field sensors based on titanium diffused lithium-niobate waveguides: symmetric and asymmetric Mach-Zehnder interferometers, 1×2 directional couplers, and Y-fed balanced-bridge Mach-Zehnder interferometers. First, we briefly explain the crystal properties and electro-optic effect of lithium niobate and the waveguide fabrication process. We theoretically analyzed the key parameters and operating principles of each sensor and antennas. We also describe and compare the design, simulation, implementation, and performance tests: dc and ac characteristics, frequency response, dynamic range, and sensitivity. The experimental results revealed that the sensitivity of the sensor based on the Y-fed balanced bridge Mach-Zehnder interferometer (YBB-MZI) was higher than that of the other types of sensors.

Methods to evaluate the twin formation energy: comparative studies of the atomic simulations and in-situ TEM tensile tests

  • Hong-Kyu Kim;Sung-Hoon Kim;Jae-Pyoung Ahn
    • Applied Microscopy
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    • 제50권
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    • pp.19.1-19.9
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    • 2020
  • Deformation twinning, one of the major deformation modes in a crystalline material, has typically been analyzed using generalized planar fault energy (GPFE) curves. Despite the significance of these curves in understanding the twin nucleation and its effect on the mechanical properties of crystals, their experimental validity is lacking. In this comparative study based on the first-principles calculation, molecular dynamics simulation, and quantitative in-situ tensile testing of Al nanowires inside a transmission electron microscopy system, we present both a theoretical and an experimental approach that enable the measurement of a part of the twin formation energy of the perfect Al crystal. The proposed experimental method is also regarded as an indirect but quantitative means for validating the GPFE theory.

압출성형공정 퍼지제어기의 모의실험 (Simulation of Fuzzy Logic Controller for Food Extrusion Process)

  • 이승주;원치선;한억;목철균;이병상
    • 한국식품과학회지
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    • 제27권2호
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    • pp.164-169
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    • 1995
  • 퍼지 이론을 적용하여 압출성형공정을 제어하는 모의실험을 수행하였다. 압출물의 두께(팽화율)가 측정변수로 피드백 입력되고 퍼지제어기를 통하여 스크류 회전속도의 set point가 출력되었다. 얻어진 set point로 가상의 압출성형기가 작동하여 또 다른 두께값이 측정값으로 입력되었다. 이와같은 일련의 과정이 반복되면서 최종적으로 원하는 두께값을 얻을 수 있었고 피지제어기의 알고리즘은 압출성형 전문가로부터 얻어진 기본 법칙을 이용하여 작성 하였다.

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Hydrogen's influence on reduced activation ferritic/martensitic steels' elastic properties: density functional theory combined with experiment

  • Zhu, Sinan;Zhang, Chi;Yang, Zhigang;Wang, Chenchong
    • Nuclear Engineering and Technology
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    • 제49권8호
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    • pp.1748-1751
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    • 2017
  • Reduced activation ferritic/martensitic (RAFM) steels are widely applied as structural materials in the nuclear industry. To investigate hydrogen's effect on RAFM steels' elastic properties and the mechanism of that effect, a procedure of first principles simulation combined with experiment was designed. Density functional theory models were established to simulate RAFM steels' elastic status before and after hydrogen's insertion. Also, experiment was designed to measure the Young's modulus of RAFM steel samples with and without hydrogen charging. Both simulation and experiment showed that the solubility of hydrogen in RAFM steels would decrease the Young's modulus. The effect of hydrogen on RAFM steels' Young's modulus was more significant in water-quenched steels than it was in tempering steels. This indicated that defects inside martensite, considered to be hydrogen traps, could decrease the cohesive energy of the matrix and lead to a decrease of the Young's modulus after hydrogen insertion.

유체-구조 상호연성 해석을 위한 입자법 시뮬레이션 기술 개발 (Development of Particle Simulation Method for Analysis of Fluid-Structure Interaction Problems)

  • 황성철;박종천;송창용;김영훈
    • 한국해양공학회지
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    • 제27권2호
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    • pp.53-58
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    • 2013
  • Recently, some fluid-structure interaction (FSI) problems involving the fluid impact loads interacting with structures, such as sloshing, slamming, green-water, etc., have been considered, especially in the ocean engineering field. The governing equations for both an elastic solid model and flow model were originally derived from similar continuum mechanics principles. In this study, an elastic model based on a particle method, the MPS method, was developed for simulating the FSI problems. The developed model was first applied to a simple cantilever deflection problem for verification. Then, the model was coupled with the fluid flow model, the PNU (Pusan National University modified)-MPS method, and applied to the numerical investigation of the coupling effects between a cantilever and a mass of water, which has variable density, free-falling to the end of the cantilever.

Reconstruction of Vacancy Defects in Graphene and Carbon Nanotube

  • Lee, Gun-Do;Yoon, Eui-Joon;Hwang, Nong-Moon;Wang, Cai-Zhuang;Ho, Kai-Ming
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2009년도 제38회 동계학술대회 초록집
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    • pp.340-340
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    • 2010
  • Various structures of vacancy defects in graphene layers and carbon nanotubes have been reported by high resolution transmission electron microscope (HR-TEM) and those arouse an interest of reconstruction processes of vacancy defects. In this talk, we present reconstruction processes of vacancy defects in a graphene and a carbon nanotube by tight-binding molecular dynamics (TBMD) simulations and by first principles total energy calculations. We found that a structure of a dislocation defect with two pentagon-heptagon (5-7) pairs in graphene becomes more stable than other structures when the number of vacancy units is ten and over. The simulation study of scanning tunneling microscopy reveals that the pentagon-heptagon pair defects perturb the wavefunction of electrons near Fermi level to produce the $\sqrt{3}\;{\times}\;\sqrt{3}$ superlattice pattern, which is in excellent agreement with experiment. It is also observed in our tight-binding molecular dynamics simulation that 5-7 pair defects play a very important role in vacancy reconstruction in a graphene layer and carbon nanotubes.

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시뮬레이션을 이용한 연속적 간호실습교육 모듈개발 (Development of a Consecutive Clinical Nursing Practicum Module using Simulation)

  • 서은영;고진강;이남주;정재원;채선미;최희승;김혜원
    • Perspectives in Nursing Science
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    • 제10권1호
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    • pp.24-31
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    • 2013
  • Purpose: This is a project report of the development of consecutive clinical nursing practicum modules using simulation encompassing the essentials of nursing over 4 years of university level education. Methods: The project was conducted from May to December in 2011 in a college of nursing in Seoul, Korea. Six nursing faculty members from different major subjects at the university participated in the project. The theoretical framework was sought in the first phase, resulting in utilizing Neuman's Systems Model. The principles of developing the contents of and the links between the modules were set up in the second phase, presented as complexity, diversity, and comprehensiveness. The details in the individual module were fleshed out in the third phase. Results: Eight clinical nursing modules using simulation were developed and presented in a table in detail. The complexity, diversity, and comprehensiveness of each module increased in depth and breadth in a consecutive order. Conclusion: It is hoped that this module is a decent curricular exemplar demonstrating comprehensive nursing practice education using a simulation technique.

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