• 제목/요약/키워드: Local atomic structure

검색결과 54건 처리시간 0.027초

$La_{0.7}Ca_{0.3-x}Ba_xMnO_3$ manganites : Local structure and transport properties

  • A.N.Ulyanov;Yang, Dong-Seok;Yu, Seong-Cho
    • 한국결정학회:학술대회논문집
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    • 한국결정학회 2003년도 춘계학술연구발표회
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    • pp.8-8
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    • 2003
  • Electron-phonon interaction plays a significant role in forming of colossal magnetoresistance effect (CMR). Polaron formation was observed by neutron diffraction and by extended X-ray absorption fine structure (EXAFS) analysis. Local probe as given by the EXAFS is a useful method to study the polaronic charge and its dependence on temperature and ions size. Here we present the EXAFS study of polaronic charge in La/sub 0.7/Ca/sub 0.3-X/Ba/sub X/MnO₃ compositions. The single phase La/sub 0.7/Ca/sub 0.3-X/Ba/sub X/MnO₃ manganites (x=0; 0.03; 0.06, ..., 0.3) were prepared by ceramic technology [1]. The Curie temperature was determined by extrapolation of the temperature dependence of the magnetization (down to zero magnetization). EXAFS experiments were carried out at the 7C EC beam line of the Pohang Light Source (PLS) in Korea. The atomic pair distribution functions (PDF) were obtained by re-regularization method [2] from filtered spectra. The PDF for the x=0.3 sample showed a single peak function and for x=0.0, 0.03, 0.06, 0.09, 0.12 compositions were asymmetric in agreement with a small Jahn-Teller elongation of two (short and long) bonds of the MnO/sub 6/ octahedron. Dispersion, σ/sub Min-O//sup 2/, and asymmetry, σ/sub Min-O//sup 3/, of the Mn-O bond distances varied significantly with x and showed a maximums at x=0.09. The maximum of σ/sub Min-O//sup 2/ is caused by increase of dynamic rms displacements of the Mn-O distances near the T/sub C/. The observed x dependence of σ/sub Min-O//sup 3/ reflects the reduction of charge carriers mobility at approaching to T/sub C/ from low as well as high temperatures.

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양자화학계산을 이용한 Si-O 결합길이가 MgSiO3 페로브스카이트의 X-선 Raman 산란 스펙트럼에 미치는 영향에 대한 연구 (Quantum Chemical Calculations of the Effect of Si-O Bond Length on X-ray Raman Scattering Features for MgSiO3 Perovskite)

  • 이유수;이성근
    • 한국광물학회지
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    • 제27권1호
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    • pp.1-15
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    • 2014
  • 지구시스템 이해에 중요한 지구 내부 맨틀 물질의 거시적인 성질을 이해하기 위해서는 고압상태의 Mg-규산염 결정질 및 비정질 물질에 대한 원자구조와 그에 수반하는 전자구조에 대한 이해가 필요하다. 근래에 in-situ 고압 실험의 어려움을 피하여 고압환경에 존재하는 지구물질의 원자구조와 그 전자구조를 규명하기 위한 방법론으로서 밀도 범함수 이론에 기반을 둔 양자화학계산이 많이 이용되고 있다. 본 연구에서는 FP-LAPW (full-potential linearized augmented plane wave) 방법론을 이용하는 WIEN2k 프로그램을 통하여 25 GPa와 120 GPa의 $MgSiO_3$ 페로브스카이트(Pv)의 전자 오비탈의 PDOS (partial density of states)와 O원자 K-전자껍질 ELNES (energy-loss near-edge structure) 스펙트럼을 계산하였다. 두 압력 조건의 $MgSiO_3$ Pv에 대하여 계산된 전자 오비탈의 PDOS와 O원자 K-전자껍질 ELNES 스펙트럼은 뚜렷한 차이를 보이고 있었다. 이와 같은 결과는 $MgSiO_3$ Pv에서 압력 증가에 의한 Si 원자 배위수의 변화가 나타나지 않더라도 Si-O 결합거리, O-O거리, Mg-O거리와 같은 O원자 주변 국소 원자구조의 변화가 O원자 주변 전자구조에 뚜렷한 영향을 미칠 수 있음을 의미한다. 본 연구의 결과는 $MgSiO_3$ 결정질 및 비정질 물질의 압력에 의한 전자구조 변화의 미시적 기원을 이해하고 더욱 나아가 다양한 지구물질의 압력에 의한 원자구조 변화와 그에 수반되는 전자구조 변화의 관계를 이해하는데 많은 도움을 줄 수 있을 것이다.

국소 공간 웨이브넘버 필터링 기법을 이용한 평판 구조물 두께 측정 (Measuring Plate Thickness Using Spatial Local Wavenumber Filtering)

  • 강토;이정한;한순우;박진호;박규해;전준영
    • 비파괴검사학회지
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    • 제36권5호
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    • pp.370-376
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    • 2016
  • 구조물 표면은 부식으로 인하여, 크랙이나 감육이 발생할 수 있으며, 이로 인하여 구조물의 파단으로 귀결되어 많은 인명 피해와 재산 손실을 초래할 수 있다. 이에 따라, 박판 구조물이나 배관 구조물과 같이 검사 면적에 비해 두께가 얇은 구조물에 대한 레이저 영상화 기법은 최근 10여년간 꾸준히 연구가 진행되었다. 가장 많이 사용되는 방법으로는 펄스 레이저를 이용한 영상화 시스템이다. 이 방법을 이용하여 평판 구조물, 배관 등 다양한 구조물을 스캐닝하여 비교적 짧은 시간에 원하는 영역을 검사하고 영상화하는 기법이 개발되었다. 하지만, 이 기법은 음파가 결함에 의해 반사되는 반사파를 이용하여 영상화하는 기법으로 검사 위치마다 수 ms의 시간지연이 필요하며, 검사 위치마다 레이저 빔을 집속해주는 렌즈가 필요하여 고가의 복잡한 시스템이 필요하다. 본 연구에서는 연속 가진기법을 이용하여 구조물에 정상파(standing wave)를 가진하고, 이 정상파를 위치별로 스캐닝하여 결함을 영상화하는 기술을 제안하였다. 평판 구조물에 두께가 변화하는 결함을 인공적으로 삽입하여, 제안된 기술의 두께 변화 탐지 가능성을 제시하였다.

$LiATiO_4$ 스피넬 상의 결정구조 및 유전특성 (Crystal Structure and Dielectric Property of $LiATiO_4$ Spinel Phase)

  • 김정석;김남훈;천채일
    • 한국전기전자재료학회:학술대회논문집
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    • 한국전기전자재료학회 2006년도 추계학술대회 논문집 Vol.19
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    • pp.237-238
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    • 2006
  • The electrical properties such as dielectric constants and dielectric losses in the spinel samples of $LiGaTiO_4$, Li(Ga,Eu)$TiO_4$, $Li(Ga.Yb)TiO_4$ have been characterized by varying measuring temperature and frequency. The long range order structures are analyzed by rietveld refinement method. and local atomic disorder structures are analyzed by MEM (maximum entropy method). The relation between the crystal structure and dielectric properties are discussed. $LiGaTiO_4$ spinel has the IMMA with lattice constant, a = 5.86333, b=17.5872. c = 8.28375 ${\AA}$, Li-sites are partially substituted by Ga or Ti. Two crystallographic oxygen sites are partially occupied(40~50%). The dielectric constants of $LiGaTiO_4$, $LiYbTiO_4$, and $LiGa_{2/6}Eu_{1/6}Ti_{1.5}O_4$ ceramics were 127, 75 and 272, respectively at 100 kHz. The dielectric relaxation were observed in the $LiGaTiO_3$ ceramics and the temperature where dielectric loss shows maximum was $390^{\circ}C$ at 1 kHz and increased with increasing the measuring frequency.

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Effect of BSO addition on Cu-O bond of GdBa2Cu3O7-x films with varying thickness probed by extended x-ray absorption fine structure

  • Jeon, H.K.;Lee, J.K.;Yang, D.S.;Kang, W.N.;Kang, B.
    • 한국초전도ㆍ저온공학회논문지
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    • 제18권4호
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    • pp.1-4
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    • 2016
  • We investigated the relation between the Cu-O bond length and the superconducting properties of $BaSnO_3$ (BSO)-added $GdBa_2Cu_3O_{7-x}$ (GdBCO) thin films by using extended x-ray absorption fine structure (EXAFS) spectroscopy. 4 wt.% $BaSnO_3$ (BSO) added $GdBa_2Cu_3O_{7-x}$ (GdBCO) thin films with varying thickness from $0.2{\mu}m$ to $1.0{\mu}m$ were fabricated by using pulsed laser deposition (PLD) method. The transition temperature ($T_c$) and the residual resistance ratio (RRR) of the GdBCO films increased with increasing thickness up to $0.8{\mu}m$, where the crystalline BSO has the highest peak intensity, and then decreased. This uncommon behaviors of $T_c$ and RRR are likely to be created by the addition of BSO, which may change the ordering of GdBCO atomic bonds. Analysis from the Cu K-edge EXAFS spectroscopy showed an interesting thickness dependence of ordering behavior of BSO-added GdBCO films. It is noticeable that the ordering of Cu-O bond and the transition temperature are found to show opposite behaviors in the thickness dependence. Based on these results, the growth of BSO seemingly have evident effect on the alteration of the local structure of GdBCO film.

Layered Metal Hydroxides Containing Calcium and Their Structural Analysis

  • Kim, Tae-Hyun;Heo, Il;Paek, Seung-Min;Park, Chung-Berm;Choi, Ae-Jin;Lee, Sung-Han;Choy, Jin-Ho;Oh, Jae-Min
    • Bulletin of the Korean Chemical Society
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    • 제33권6호
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    • pp.1845-1850
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    • 2012
  • Layered metal hydroxides (LMHs) containing calcium were synthesized by coprecipitation in solution having two different trivalent metal ions, iron and aluminum. Two mixed metal solutions ($Ca^{2+}/Al^{3+}$ and $Ca^{2+}/Fe^{3+}$ = 2/1) were added to sodium hydroxide solution and the final pH was adjusted to ~11.5 and ~13 for CaAl-and CaFe-LMHs. Powder X-ray diffraction (XRD) for the two LMH samples showed well developed ($00l$) diffractions indicating 2-dimensional crystal structure of the synthesized LMHs. Rietveld refinement of the X-ray diffraction pattern, the local structure analysis through X-ray absorption spectroscopy, and thermal analysis also confirmed that the synthesized precipitates show typical structure of LMHs. The chemical formulae, $Ca_{2.04}Al_1(OH)_6(NO_3){\cdot}5.25H_2O$ and $Ca_{2.01}Fe_1(OH)_6(NO_3){\cdot}4.75H_2O$ were determined by inductively coupled plasma-atomic emission spectroscopy (ICP-AES). Particle morphology and thermal behavior for the synthesized LMHs were examined by field emission scanning electron microscopy and thermogravimetricdifferential scanning calorimetry.

MD simulation of structural change of polyethylene induced by high energy ion bombardment

  • Kim, Chan-Soo;Ahmed, Sk. Faruque;Moon, Myoung-Woon;Lee, Kwang-Ryeol
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2009년도 제38회 동계학술대회 초록집
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    • pp.358-358
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    • 2010
  • Ion beam bombardment at low energy forms nanosize patterns such as ripples, dots or wrinkles on the surface of polymers in ambient temperature and pressure. It has been known that the ion beam can alter the polymer surface that induces skins stiffer or the density higher by higher compressive stress or strain energies associated with chain scissions and crosslinks of the polymer. Atomic scale structure evolution in polymers is essential to understand a stress generation mechanism during the ion beam bombardment, which governs the nanoscale surface structure evolution. In this work, Molecular Dynamics (MD) simulations are employed to characterize the phenomenon occurred in bombardment between the ion beam and polymers that forms nanosize patterns. We investigate the structure evolution of Low Density Polyethylene (LDPE) at 300 K as the polymer is bombarded with Argon ions having various kinetic energies ranging from 100 eV to 1 KeV with 50 eV intervals having the fluence of $1.45\;{\times}\;1014 #/cm2$. These simulations use the Reactive Force Field (ReaxFF), which can mimic chemical covalent bonds and includes van der Waals potentials for describing the intermolecular interactions. The results show the details of the structural evolution of LDPE by the low energy Ar ion bombardment. Analyses through kinetic and potential energy, number of crosslinks and chain scissions, level of local densification and motions of atoms support that the residual strain energies on the surface is strongly associated with the number of crosslinks or scissored chains. Also, we could find an optimal Ar ion beam energy to make crosslinks well.

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슈퍼픽셀의 밀집도 및 텍스처정보를 이용한 DBSCAN기반 칼라영상분할 (A Method of Color Image Segmentation Based on DBSCAN(Density Based Spatial Clustering of Applications with Noise) Using Compactness of Superpixels and Texture Information)

  • 이정환
    • 디지털산업정보학회논문지
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    • 제11권4호
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    • pp.89-97
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    • 2015
  • In this paper, a method of color image segmentation based on DBSCAN(Density Based Spatial Clustering of Applications with Noise) using compactness of superpixels and texture information is presented. The DBSCAN algorithm can generate clusters in large data sets by looking at the local density of data samples, using only two input parameters which called minimum number of data and distance of neighborhood data. Superpixel algorithms group pixels into perceptually meaningful atomic regions, which can be used to replace the rigid structure of the pixel grid. Each superpixel is consist of pixels with similar features such as luminance, color, textures etc. Superpixels are more efficient than pixels in case of large scale image processing. In this paper, superpixels are generated by SLIC(simple linear iterative clustering) as known popular. Superpixel characteristics are described by compactness, uniformity, boundary precision and recall. The compactness is important features to depict superpixel characteristics. Each superpixel is represented by Lab color spaces, compactness and texture information. DBSCAN clustering method applied to these feature spaces to segment a color image. To evaluate the performance of the proposed method, computer simulation is carried out to several outdoor images. The experimental results show that the proposed algorithm can provide good segmentation results on various images.

Temperature-dependent Structural and Magnetic Properties of Diamagnetic $HgI_2$

  • Park, C.I.;Jin, Zhenlan;Hwang, I.H.;Yeo, S.M.;Han, S.W.
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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    • pp.291.1-291.1
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    • 2013
  • We examined the temperature-dependent structural and magnetic properties of HgI2 in the temperature range of 300~400 K. HgI2 is a diamagnetic material and can be used for X-ray or γ-ray detectors. DCmagnetization measurements on HgI2 showed that there is a small but distinguishable change in its diamagnetic properties near 375 K. The magnetic property change is not expected because Hg and I are known as nonmagnetic elements. X-ray diffraction (XRD) measurements revealed a structural transition in the temperature of 350~400 K. Temperature-dependent x-ray absorption fine structure (XAFS) demonstrated that the chemical valence states of both Hg and I did not changed in the temperature range of 300~400 K. However, XAFS revealed that the bond-length disorder was slightly increased in the temperature range, particularly, near Hg atoms. The structural changes of HgI2 are likely related to its diamagnetic property change. We will discuss the relation between the diamagnetic properties and local structural properties of HgI2 in detail.

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기계적 합금화한 Fe계 분말 특성에 관한 뫼스바우어 분광학적 연구 (Mössbauer Study on Crystallographic and Magnetic Properties of Mechanical Alloying Fe-M(M=Cr, Mn, Cu, Zn) Powders)

  • 박재윤;최재주
    • 한국자기학회지
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    • 제17권1호
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    • pp.26-29
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    • 2007
  • 비 평형 시료제조법으로 잘 알려진 기계적 합금법을 이용하여 Fe(Fe-Cr, Fe-Mn, Fe-Cu, Fe-Zn)계 분말을 제조하였다. 일정한 당량비를 갖는 Fe와 전이금속원소 M(Cr, Mn, Cu, Zn)분말을 Ar 분위기에서 볼밀을 사용하여 수주에 걸친 기계적 합금을 시행하였다. 분쇄시간에 대한 Fe계 분말들의 결정 구조적 및 초미세 자기적 특성 변화를 X선 회절기와 $M\"{o}ssbauer$ 분광계를 이용하여 관찰하였다. X-선 회절실험 결과 밀링시간의 진행에 따라 합금이 발생되고 격자 상수값은 전이금속원자 M의 Fe원자 치환에 따라 증가하였다. Fe원자 주위의 국소적 원자분포의 영향을 조사하기 위한 $M\"{o}ssbauer$ 분광실험에서 밀링시간의 경과와 더불어 강자성 상에 대한 공명 흡수선들의 평균선폭은 증가되었고 상자성 상 역시 관측 되었다. 치환에 의한 Fe 원자간 거리증가는 초미세 자기장값은 분산된 값을 가져왔으며, quadrupole shift와 isomer shift의 결과는 M 치환으로 Fe의 결정구조와 국부적 전하분포의 변화가 크게 일어나지 않음을 보여준다.