• Title/Summary/Keyword: Crystal structure analysis

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Multi-scale simulation of drying process for porous materials using molecular dynamics (part 1 : homogenization method) (분자동역학을 이용한 다공성 물질 건조공정 멀티스케일 시뮬레이션(1부 : 균질화법 해석))

  • 오진원;백성민;금영탁
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.14 no.3
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    • pp.115-122
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    • 2004
  • When porous materials are dried, the particles flocculate into fish-net structure in gel phase. In order to exactly analyze the stress distribution of porous materials during drying process, the elastic tensor of microscopic gel structures has to be predicted considering pore shapes as well as porosities of porous materials. The elastic characteristics of porous materials associated with porosities were predicted analyzing microscopic gel structures with circular and cross pores via homogenization method and the drying processes of the electric porous ceramic insulator were simulated using finite element method (FEM). Comparing analysis results between consideration and negligence of pores, the deformed shape and distributions of temperature and moisture were similar but the residual stress was significantly different.

Growth of $CaF_{2}:R^{+3}$ (R=Nd, Er) layers by molecular beam epitaxy (Molecular beam epitaxy법에 의한 희토류 이온$(Nd^{3+},\;Er^{3+})$ 첨가 $CaF_{2}$ 박막의 성장)

  • ;Yefen Chen;Tsuguo Fukuda
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.9 no.1
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    • pp.1-5
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    • 1999
  • The rare-earth ions ($R^{3+}$, R=Nd, Er) doped $CaF_{2}$ layers have been grown on $CaF_{2}$ (111) substrate by molecular beam epitaxy. The surface structure and the crystallinity of $CaF_{2}:R^{3+}$ layers depending on the doping concentration of $R^{3+}$ and layer thickness were studied by reflection high-energy electron diffraction (RHEED). In aspect of application as buffer layer in semiconductor-related hybrid structure, the lattice displacement between $CaF_{2}:R^{3+}$ layers and $CaF_{2}$ (111) substrate was investigated by X-ray rocking curve analysis.

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Structural Analysis of 2-Benzyl-3-[3-(4-bromo-phenyl)-1-phenyl-1H-pyrazol-4yl]-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-C]pyrrole-1-carboxylic Acid Ethyl Ester through X-ray Crystallography

  • Ganapathy, Jagadeesan;Pramesh, M.;Perumal, P.T.;Sanmargam, Aravindhan
    • Journal of Integrative Natural Science
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    • v.8 no.3
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    • pp.192-203
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    • 2015
  • In view of the growing medicinal importance of pyrazole and its derivatives, the single crystal X-ray diffraction study was carried out for the potential active 2-Benzyl-3-[3-(4-bromo-phenyl)-1-phenyl-1H-pyrazol-4yl]-4,6-dioxo-5-phenyl-octahydro-pyrrolo[3,4-C]pyrrole-1-carboxylic acid ethyl ester ($C_{37}H_{31}BrN_4O_4$, H2O). In the title compound are two molecules exist in the asymmetric unit. It crystallizes in the monoclinic space group $P{\hat{i}}$ with unit cell dimension $a=13.361(18){\AA}$, $b=13.424(17){\AA}$ and $c=21.649(2){\AA}$ [${\alpha}=80.745(9)^{\circ}$, ${\beta}=79.770(10)^{\circ}$ and ${\gamma}=60.788(6)^{\circ}$]. The pyrazole ring adopts planar conformation. The sum of the bond angles at nitrogen atom of the pyrazole ring indicates the $Sp^2$ hybridized state. The crystal structure is stabilized by intramolecular C-H...O hydrogen bond interaction.

Effect of Al Alloy Composition on Physical and Crystallographical Properties of Plasma Electrolytic Oxidized Coatings II. Crystallographic Analysis of PEO Layer (플라즈마 전해 산화 코팅에 있어서 알루미늄 합금 모재 성분의 물리적, 결정학적 영향 II. PEO 층의 결정상 분석)

  • Kim, Bae-Yeon;Lee, Deuk-Yong;Shin, Min-Chul;Shin, Hyun-Gyoo;Kim, Byeong-Kon;Kim, Sung-Youp;Kim, Kwang-Youp
    • Journal of the Korean Ceramic Society
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    • v.47 no.4
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    • pp.283-289
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    • 2010
  • Physical properties of Plasma electrolytic oxidized 8 different kinds of Al alloys, A-1100, A-2024, A-5052, A-6061, A-6063, A-7075, ACD-7B and ACD-12 were investigated. The electrolyte for PEO was $Na_2SiO_3$ and NaOH and some alkali earthen metal salts system solution. $\eta$-alumina, as well as $\gamma$-alumina, was main crystal phase, which were ever reported. Also, $Al_{4.95}Si_{1.05}O_{9.52}$ was found only in this research. So we can conclude that the process conditions of PEO apparatus and composition and concentration of its electrolyte affects crystal structure and physical properties of PEO layers much more than the compositions of Al alloy.

Analysis of Oxide Coatings Formed on Al1050 Alloy by Plasma Electrolytic Oxidation (Al1050 합금에 Plasma Electrolytic Oxidation으로 형성된 산화피막 분석)

  • Kim, Bae-Yeon;Lee, Deuk-Yong;Kim, Yong-Nam;Jeon, Min-Seok;You, Whan-Sik;Kim, Kwang-Youp
    • Journal of the Korean Ceramic Society
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    • v.46 no.3
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    • pp.295-300
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    • 2009
  • The crystal structure of surface coatings on Al1050 alloy by PEO (Plasma Electrolytic Oxidation), were investigated. The electrolyte for PEO was Na-Si-P system solution. The main crystalline phase were $\gamma$-alumina and $\alpha$-alumina. Crystallinity was increased with applied voltage and applied time. The dominant crystalline phase were affected not only chemical composition of Al alloy substrate and electrolyte, but also the +/- ratio of applied voltage.

Titanium Incorporation in (Znl-xNix)2TiO4 Spinel Ceramics (티타늄 합침에 의한 (Znl-xNix)2TiO4 스피넬 세라믹스)

  • 강귀원;김효태;황준철;이종원;백운규
    • Proceedings of the Materials Research Society of Korea Conference
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    • 2003.11a
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    • pp.97-97
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    • 2003
  • Composition in the (Znl-xNix)2TiO4+ yTiO2 system (x=0-0.5, y=0-0.35) were synthesized via the solid-state reaction route. The incorporation of titanium, in the form of TiO2, in (Znl-xNix)2TiO4 spinel ceramics were investigated by analyzing the crystal structure and measuring the dielectric properties. The result of the crystal structure analysis suggested that TiO2 level of 0.01 y 0.33 could be incorporated into the (Znl-xNix)2TiO4 spinel. The change of incorporated TiO2 level is related with Co-content as a inverse proportion and the variation of lattice parameter and dielectric properties were supported the result.

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Effects of Surface Termination on Directional Emission from Photonic Crystal Waveguides

  • Chung, K.B.
    • Journal of the Optical Society of Korea
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    • v.12 no.1
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    • pp.13-18
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    • 2008
  • We numerically investigate by the finite-difference time-domain method the effects of surface termination on directional emission exiting a photonic crystal waveguide. The directed power and far-field beam profile for the original proposal [E. Moreno et al., Phys. Rev. B 69, 121402 (2004)] and its enhancement [S. K. Morrison et al., Appl. Phys. Lett. 86, 081110 (2005)] are computed for different values of some important parameters. We find another surface termination condition with a positive surface displacement in the structure of the original proposal which has a negative surface displacement. Our surface termination is more effective than the original structure, and nearly as effective as the termination for the enhancement, for directional emission. Besides, our termination is simpler than that for the enhancement. We confirm the effectiveness of directional emission from our termination in its far-field beam profile, radiation intensity distribution, and additionally the wave-vector space representation by the Fourier analysis.

Analysis of Electrical Characteristics of Oxide Semiconductor of ZnO, SnO2 and ZTO (ZnO, SnO2, ZTO 산화물반도체의 전기적인 특성 분석)

  • Oh, Teresa
    • Korean Journal of Materials Research
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    • v.25 no.7
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    • pp.347-351
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    • 2015
  • To study the characteristics of ZTO, which is made using a target mixed $ZnO:SnO_2=1:1$, the ZnO and $SnO_2$ were analyzed using PL, XRD patterns, and electrical properties. Resulting characteristics were compared with the electrical characteristics of ZnO, $SnO_2$, and ZTO. The electrical characteristics of ZTO were found to improve with increasing of the annealing temperature due to the high degree of crystal structures at high temperature. The crystal structure of $SnO_2$ was also found to increase with increasing temperatures. So, the structure of ZTO was found to be affected by the annealing temperature and the molecules of $SnO_2$; the optical property of ZTO was similar to that of ZnO. Among the ZTO films, ZTO annealed at the highest temperature showed the highest capacitance and Schottky contact.

Bis(3,5-dibromophenyl)dimethylsilane: A useful synthon for organosilicon chemistry

  • Lee, Jong-Dae
    • Journal of Integrative Natural Science
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    • v.15 no.1
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    • pp.19-25
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    • 2022
  • The diarylsilyl compound, C14H12Br4Si, was prepared from the reaction of 3,5-dibromophenyllithium with dimethyldichlorosilane, (CH3)2SiCl2, at -78 ℃, can be a good synthon for derivatization to produce efficient host materials for organic light emitting diodes (OLEDs). Crystal structure analysis shows a slight deviation from ideal tetrahedral symmetry around the Si atom, whose conformation is effective in ensuring the maximum separation of the two phenyl rings and the two methyl substituents. The directions of the two aromatic rings are almost perpendicular to each other. The molecule exists as a monomer in the solid state.

Preparation and characterization of new perovskite compounds $(Na_{0.5}Sr_{0.5})(M_{0.5}N_{0.5})O_3$(MTi,Zr N=Ta,Nb)

  • Chung, Hoon-Taek;Tetsuro Nakamura;Mitsuru Itoh
    • Proceedings of the Korea Association of Crystal Growth Conference
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    • 1997.06a
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    • pp.49-51
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    • 1997
  • New complex perovskite compounds (Na0.5Sr0.5)(Ti0.5Nb0.5)O3, (Na0.5Sr0.5)(Zr0.5Ti0.5)O3 and (Na0.5Sr0.5)(Ti0.5Ta0.5)O3 have been prepared. The crystal structures of these compounds were determined by powder X-ray Rietveld analysis. The crystal structure of (Na0.5Sr0.5)(Ti0.5Nb0.5)O3 and (Na0.5Sr0.5)(Zr0.5Ta0.5)O3 was Pmmn, and that of (Na0.5Sr0.5)(Ti0.5Nb0.5)O3 was I4/mmm. All these compounds showed the superstructure due to the oxygen octahedron distortion. The selected bond distances and bond angles were calculated by the OFFER. The octahedron distortion for each sample, which was measured from the bond distances and bond angles, showed the following order: (Na0.5Sr0.5)(Z0.5Ta0.5)O3> (Na0.5Sr0.5)(Ti0.5Nb0.5)O3 > (Na0.5Sr0.5)(Ti0.5Ta0.5)O3. Dielectric properties were measured for the samples. In this study, the crystal structure and dielectric properties of the new complex perovskite structures and discussed.

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