• 제목/요약/키워드: lattice energy

검색결과 682건 처리시간 0.023초

마게마이트(${\gamma}$-Fe$_2$O$_3$)의 구조에 대한 연구II -격자에너지 계산과 결정구조해석- (An Study on the Structure of Maghemite(${\gamma}$-Fe$_2$O$_3$) II -Lattice Energy Computation and Crystal Structure Analysis-)

  • 신형섭
    • 한국세라믹학회지
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    • 제35권11호
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    • pp.1182-1189
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    • 1998
  • Crystal structure and structural stability of needle-shaped maghemite(${\gamma}$-{{{{ { {Fe }_{2 }O }_{3 } }}) have been studied by the computation and estimation of lattice energies interionic distances and site potentials. The refined struc-tures analyzed with cubic system(space group P4332) and tetragonal system(space group P4332) were used for these computations. The lattice energy of tetragonal system is -143.10eV/molecule. The maghemite structure with tetragonal system is more stable than that with cubic system. The ordering energy of the FE and cation vacancy within the octahedral site the 4b site of the structure with cubic system(space group P4332) is -0.95eV/molecule but this Fe has larger interionic distance and is very unstable.

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Further Applications of Molecular Orbital Calculations for Solid HF According to Pseudolattic Method

  • Kim, Jin-Seog;No, Kyoung-Tai;Jhon, Mu-Shik
    • Bulletin of the Korean Chemical Society
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    • 제5권2호
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    • pp.61-64
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    • 1984
  • The molecular orbital calculations for solid HF are performed by using the pseudolattice method considering the coulomb lattice sum. In order to obtain the reliable net atomic charges and lattice energy of one dimensional chains, the limited counting of interactions terms up to second neighbours for zig-zag chain and third neighbours for linear chain are sufficient in this calculation. In three dimensional solid HF, the contribution of interaction energy between non-hydrogen bonded neighbours to lattice energy is about 3.5% and the lattice energy of nonpolar structure is stablized by 2.05 kcal/mole compared with that of polar structure. And, this method is further tested and compared with the other methods.

Parametric study of the energy absorption capacity of 3D-printed continuous glass fiber reinforced polymer cruciform honeycomb structure

  • Hussain Gharehbaghia;Amin Farrokhabadi
    • Steel and Composite Structures
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    • 제49권4호
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    • pp.393-405
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    • 2023
  • In this paper, the energy absorption capability of a novel cruciform composite lattice structure was evaluated through the simulation of compression tests. For this purpose, several test samples of Polylactic acid cellular reinforced with continuous glass fibers were prepared for compression testing using the additive manufacturing method of material extrusion. Using a conventional path design for material extrusion, multiple debonding is probable to be occurred at the joint regions of adjacent cells. Therefore, an innovative printing path design was proposed for the cruciform lattice structure. Afterwards, quasistatic compression tests were performed to evaluate the energy absorption behaviour of this structure. A finite element model based on local material property degradation was then developed to verify the experimental test and extend the virtual test method. Accordingly, different combinations of unit cells' dimensions using the design of the experiment were numerically proposed to obtain the optimal configuration in terms of the total absorbed energy. Having brilliant energy absorption properties, the studied cruciform lattice with its optimized unit cell dimensions can be used as an energy absorber in crashworthiness applications. Finally, a cellular structure will be suitable with optimal behavior in crush load efficiency and high energy absorption.

Energy absorption optimization on a sandwich panel with lattice core under the low-velocity impact

  • Keramat Malekzadeh Fard;Meysam Mahmoudi
    • Steel and Composite Structures
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    • 제46권4호
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    • pp.525-538
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    • 2023
  • This paper focuses on the energy absorption of lattice core sandwich structures of different configurations. The diamond lattice unit cell, which has been extensively investigated for energy absorption applications, is the starting point for this research. The energy absorption behaviour of sandwich structures with an expanded metal sheet as the core is investigated at low-velocity impact loading. Numerical simulations were carried out using ABAQUS/EXPLICIT and the results were thoroughly compared with the experimental results, which indicated desirable accuracy. A parametric analysis, using a Box-Behnken design (BBD), as a method for the design of experiments (DOE), was performed. The samples fabricated in three levels of parameters include 0.081, 0.145, and 0.562 mm2 Cell sizes, and 0, 45, and 90-degree cell orientation, which were investigated. It was observed from experimental data that the angle of cells orientation had the highest degree of influence on the specific energy absorption. The results showed that the angle of cells orientation has been the most influential parameter to increase the peak forces. The results from using the design expert software showed the optimal specific energy absorption and peak force to be 1786 J/kg and 26314.4 N, respectively. The obtained R2 values and normal probability plots indicated a good agreement between the experimental results and those predicted by the model.

Propagation Dynamics of a Finite-energy Airy Beam with Sinusoidal Phase in Optical Lattice

  • Huang, Xiaoyuan;Chen, Manna;Zhang, Geng;Liu, Ye;Wang, Hongcheng
    • Current Optics and Photonics
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    • 제4권4호
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    • pp.267-272
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    • 2020
  • The propagation of a truncated Airy beam with spatial phase modulation (SPM) is investigated in Kerr nonlinearity with an optical lattice. Before the truncated Airy beam enters the optical lattice, a sinusoidal phase is introduced on the wave-front of the beam. The effect of the spatial phase modulation and optical lattice on propagation behavior is analyzed by direct numerical simulation. It is found that the propagation direction of a truncated Airy beam can be effectively controlled by adjusting the values of phase shift. The effects of optical amplitude, truncation factor, spatial modulation frequency, lattice period and lattice depth on the propagation are discussed in detail. By choosing a high modulation depth, the finite-energy Airy beam can be deflected with a large deflection angle in an optical lattice.

난수 모의실험을 통한 격자용액의 과잉깁스에너지에 대한 고찰 (Study of Excess Gibbs Energy for a Lattice Solution by Random Number Simulation)

  • 정해영
    • 대한화학회지
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    • 제51권4호
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    • pp.312-317
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    • 2007
  • 난수 모의실험을 수행하여 격자 위에 분자를 무작위하게 배열하는 경우의 수의 분포를 다른 분자간의 최근린 상호작용수 N12에 대한 정규분포로 근사하였다. 이 분포로부터 논랜덤 혼합 격자용액의 과잉깁스 에너지 GE에 대한 근사식을 유도하였다. 이를 이용하여 여러 이성분용액의 액체-증기 상평형 계산을 하였고 기존의 식들의 계산 결과와 비교하여 보았다.

특정 상호작용을 갖는 논랜덤 혼합 격자 용액의 깁스 에너지 (Gibbs Energy of Nonrandomly Mixed Lattice Solutions with a Specific Interaction)

  • 정해영
    • 대한화학회지
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    • 제53권6호
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    • pp.663-670
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    • 2009
  • 논랜덤 혼합의 2-성분 격자용액에서 특정상호작용을 갖는 경우의 수에 대한 분포를 난수 모의실험을 통하여 구하였다. 이 분포로부터 2-성분격자용액의 과잉깁스에너지 $G^E$에 대한 근사식을 유도하였다. 이 식을 사용하여 15개의 2-성분용액에 대한 일정압력에서의 액체-증기 상평형 계산을 하였고 Wilson식, Van Laar식, Redlich-Kister식의 계산 결과와 비교하여 보았다.

Lattice-Boltzmann Method를 이용한 2차원 기체-액체간 거동 기초 연구 (Feasibility Study on the Gas-Liquid Multiphase by Lattice-Boltzmann Method in Two-Dimensions)

  • 정노택
    • 한국해양환경ㆍ에너지학회지
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    • 제19권2호
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    • pp.111-119
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    • 2016
  • 기체-액체 이상유동의 거동 시뮬레이션을 위해 Lattice Boltzmann방법(LBM)을 이용하였다. 기체-액체사이의 경계면에서 상호포텐셜 모델인 Shen-Chan방식과 Carnahan-Starling 상태방정식을 도입하였다. 또한 외력항의 처리는 Exact Difference Method를 사용하였다. 개발된 코드를 통하여 상태방정식 특성파악, 기체-액체의 상분리, 표면장력 및 기체 액체 경계면 거동 특성, Homogeneous와 Heterogeneous 캐비테이션, 기포 붕괴등의 시뮬레이션을 수행하였다.

전자회절을 이용한 격자상수의 측정 정확도 향상 (Accuracy Improvement of Lattice Parameters Measured from Electron Diffraction Data)

  • 이상길;송경;김진규
    • Applied Microscopy
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    • 제41권1호
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    • pp.75-79
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    • 2011
  • For quantitative analysis of nano-crystal structure, we reported the accuracy improvement method of lattice parameters measured from electron diffraction. For calculation of Au lattice parameters used as a standard crystal structure, it was considered two different acquisition methods (detector and enegy-filter) and three different calculation methods (conventional, least-square and regression fit). As a result, the measurement reliability could be enhanced by using CCD camera which gives higher performance, while energy-filtering did not affect the improvement the camera constant accuracy. Also, the accuracy of lattice parameters could be improved up to $10^{-4}$ order by regression fitting with correction formula. Finally, it is expected that the combination of regression fitting and intensity extraction from energy-filtered precession electron diffraction gives a solution of quantitative structure analysis for unknown nano-crystals.

광신호 에너지 최적화를 위한 IIR 격자형 광파이버필터 설계 (Optical IIR lattice fiber filter design for optimum of optical signal energy)

  • 이채욱;김신환
    • 전자공학회논문지B
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    • 제32B권11호
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    • pp.1481-1488
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    • 1995
  • Due to the low loss, broadband and accurate short time delay properties of optical fiber, it has attracted as a delay medium for high speed and broad-band signal processing. In this paper, we consider the coherent optical fiber filter of IIR lattice structure, which uses coherent light sources and consists of directional couplers whose coupling coefficients are restricted between 0 and 1. Considering restrictions of directional coupler, the design formulae and condition for realibility of optical fiber filter of IIR lattice structure which makes the optimal use of optical signal energy are derived.

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