• Computers and Concrete
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• v.16 no.1
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• pp.125-140
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• 2015

This paper describes the numerical calculation of elastic properties of a simulated microstructure of cement paste from very early age, when most previous models fail to give accurate results. The development of elastic properties of tricalcium silicate pastes was calculated by discretising a numerical resolution-free 3D vector microstructure to a regular cubic mesh. Due to the connections formed in the microstructure as an artefact of the meshing procedure, the simulated elastic moduli were found to be higher than expected. Furthermore, the percolation of the solids was found to occur even before hydration started. A procedure to remove these artefacts, on the basis of the information available in the vector microstructures was developed. After this correction, a better agreement of the experimental results with calculations was obtained between 20% and 40% hydration. However, percolation threshold was found to be delayed significantly. More realistic estimates of percolation threshold were obtained if either flocculation or a densification of calcium silicate hydrate with hydration was assumed.

• Bulletin of the Korean Chemical Society
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• v.35 no.11
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• pp.3299-3302
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• 2014

The In2S3 thin films of tetragonal structure and In2O3 films of cubic structure were synthesized by a spin coating method from the organometallic compound precursor triethylammonium indium thioacetate ($[(Et)_3NH]^+[In(SCOCH_3)_4]^-$; TEA-InTAA). In order to determine the electron mobility of the spin-coated TEA-InTAA films, thin film transistors (TFTs) with an inverted structure using a gate dielectric of thermal oxide ($SiO_2$) was fabricated. These devices exhibited n-channel TFT characteristics with a field-effect electron mobility of $10.1cm^2V^{-1}s^{-1}$ at a curing temperature of $500^{\circ}C$, indicating that the semiconducting thin film material is applicable for use in low-cost, solution-processed printable electronics.

• Journal of the Korean Ceramic Society
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• v.29 no.1
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• pp.48-52
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• 1992

Indium tin oxide (ITO) layers are of considerable interest on account of the combination of properties they provide high electrical conductivity, high infrared reflection with high solar energy transmission, high transmission in the visible range. We are concerned about the variation of the spectral transmittances and sheet resistances as the thickness of SiO2-ZrO2 barrier layer and ITO layers and heat treating conditions are changed. Transmittances and reflectivities were studied by measuring UV-VIS-NIR-, FT-IR spectroscopy. ITO films are crack free, homogeneous and of polycrystalline cubic structure. The microstructure of good ITO films shows a narrow grain size distribution and mean value of 100 nm. The selectivity of absorbing properties is improved by increasing the thickness of ITO films. The increase of sheet resistance of ITO films are due to the increase in the reaction between films and glass substrate.

• Journal of the Korean Ceramic Society
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• v.17 no.3
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• pp.151-157
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• 1980

Crystallization phenomena of glasses of fused natural basalt rocks were studied by DTA, X-ray phase analysis, electron microscopy, and other techniques. Crystallization was catalyzed by the addition of either chromite ore or $P_2O_5$, both up to 5 wt %. Various heat treatments were used, and their influences on controlling the microstructures and properties of the products were studied to develop high strength glass-ceramic material of the $CaO-Al_2O_3(Fe_2O_3)-MgO(FeO)-SiO_2$ system from the domestic basalts. Magnetite precipitates were found to be a nucleation initiator in every case of the crystallization. Diopside, anorthite, clinoenstatite and monticellite were identified as silicate crystalline phases contained in the crystallized products. The crystallite size was in the range of 0.1-2.5$\mu\textrm{m}$. The fine crystallites were approximately cubic, but large crystallites were either plate or needle shape. The thermal expansion coefficient, microhardness and modulus of rupture of glass-ceramics were ranged from 78.5 to 81.8$\times$10-7 cm/cm/$^{\circ}C$, from 820 to 930kg/$\textrm{mm}^2$, and from 1800 to 2800kg/$\textrm{cm}^2$, respectively.

• Journal of the Korean institute of surface engineering
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• v.46 no.4
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• pp.139-144
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• 2013

c-BN(cubic boron nitride) is known to have extremely high hardness next to diamond, as well as very high thermal and chemical stability. The c-BN in the form of film is useful for wear resistant coatings where the application of diamond film is restricted. However, there is less practical application because of difficult control of processing variables for synthesis of c-BN film as well as unclear mechanism on formation of c-BN. Therefore, in the present study, the structural characterization of c-BN thin film were investigated using $B_4C$ target in r.f. magnetron sputtering system as a function of processing variables. c-BN films were coated on Si(100) substrate using $B_4C$ (99.5% purity). The mixture of nitrogen and argon was used for carrier gas. The deposition processing conditions were changed with substrate bias voltage, substrate temperature and base pressure. Fourier transform infrared microscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS) were used to analyze crystal structures and chemical binding energy of the films. In the case of the BN film deposited at room temperature, c-BN was formed in the substrate bias voltage range of -400 V~ -600 V. Less c-BN fraction was observed as deposition temperature increased and more c-BN fraction was observed as base pressure increased.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 1999.05a
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• pp.469-472
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• 1999

CeO$_2$ thin films have used in wide applications such as SOI, buffer layer, antirflection coating, and gate dielectric layer. CeO$_2$takes one of the cubic system of fluorite structure and shows similar lattice constant (a=0.541nm) to silicon (a=0.543nm). We investigated CeO$_2$films as buffer layer material for nonvolatile memory device application of a single transistor. Aiming at the single transistor FRAM device with a gate region configuration of PZT/CeO$_2$ /P-Si , this paper focused on CeO$_2$-Si interface properties. CeO$_2$ films were grown on P-type Si(100) substrates by 13.56MHz RF magnetron sputtering system using a 2 inch Ce metal target. To characterize the CeO$_2$ films, we employed an XRD, AFM, C-V, and I-V for structural, surface morphological, and electrical property investigations, respectively. This paper demonstrates the best lattice mismatch as low as 0.2 % and average surface roughness down to 6.8 $\AA$. MIS structure of CeO$_2$ shows that breakdown electric field of 1.2 MV/cm, dielectric constant around 13.6 at growth temperature of 200 $^{\circ}C$, and interface state densities as low as 1.84$\times$10$^{11}$ cm $^{-1}$ eV$^{-1}$ . We probes the material properties of CeO$_2$ films for a buffer layer of FRAM applications.

• Bulletin of the Korean Chemical Society
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• v.30 no.6
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• pp.1274-1284
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• 2009

Single crystals of fully dehydrated and fully $Ca^{2+}$-exchanged zeolites A (|$Ca_6$|[$Si_{12}Al_{12}O_{48}$]-LTA) and X (|$Ca_{46}$| [$Si_{100}Al_{92}O_{384}$]-FAU) were brought into contact with Te in fine pyrex capillaries at 623 K and 673 K, respectively, for 5 days. Crystal structures of Te-sorbed $Ca^{2+}$-exchanged zeolites A and X have been determined by single-crystal X-ray diffraction techniques at 294 K in the cubic space group Pm$\overline{3}$ m (a = 12.288(2) $\AA$) and Fd $\overline{3}$ (a = 25.012(1) $\AA$), respectively. The crystal structures of pale red-brown |$Ca_6Te_3$|[$Si_{12}Al_{12}O_{48}$]-LTA and black coloured |$Ca_{46}Te_8$| [$Si_{100}Al_{92}O_{384}$]-FAU have been refined to the final error indices of $R_1/wR_2\;=\;0.1096/0.2768\;and\;R_1/wR_2$ = 0.1054/ 0.2979 with 204 and 282 reflections for which $F_o\;>\;4{\sigma}(F_o)$, respectively. In the structure of |Ca6Te3|[$Si_{12}Al_{12}O_{48}$]- LTA, 6 $Ca^{2+}$ ions per unit cell were found at one crystallographic positions, on 3-fold axes equipoints of opposite 6-rings. In |$Ca_{46}Te_8$|[$Si_{100}Al_{92}O_{384}$]-FAU, 46 $Ca^{2+}$ ions per unit cell were found at four crystallographically distinct positions: 3 $Ca^{2+}$ ions at Ca(1) fill the 16 equivalent positions of site I, 21 $Ca^{2+}$ ions at Ca(2) fill the 32 equivalent positions of site I’, 10 and 12 $Ca^{2+}$ ions at Ca(3) and Ca(4), respectively, fill the 32 equivalent positions of site II. The Te clusters are stabilized by interaction with cations and framework oxygen. In sodalite units, Te-Te distances of 2.86(10) and 2.69(4) $\AA$ in zeolites A and X, respectively exhibited strong covalent properties due to their interaction with $Ca^{2+}$ ions. On the other hand, in large cavity and supercage, those of 2.99(3) and 2.76(11) $\AA$ in zeolites A and X, respectively, showed ionic properties because alternative ionic interaction was formed through framework oxygen at one end and $Ca^{2+}$ cations at the other end.

• Bulletin of the Korean Chemical Society
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• v.28 no.1
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• pp.41-48
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• 2007

Large colorless single crystals of sodium zeolite X, stoichiometry |Na80 |[Si112Al80O384]-FAU, with diameters up to 200 μm and Si/Al = 1.41 have been synthesized from gels with the composition of 2.40SiO2 : 2.00NaAlO2 : 7.52NaOH : 454H2O : 5.00TEA. One of these, a colorless octahedron about 200 μm in cross-section has been treated with aqueous 0.1 M KNO3 for the preparation of K+-exchanged zeolite X. The crystal structure of |K80|[Si112Al80O384]-FAU per unit cell, a = 24.838(4) A, dehydrated at 673 K and 1 × 10-6 Torr, has been determined by single-crystal X-ray diffraction techniques in the cubic space group Fd at 294 K. The structure was refined using all intensities to the final error indices (using only the 707 reflections for which Fo > 4σ (Fo)) R1 = 0.075 (based on F) and R2 = 0.236 (based on F2). About 80 K+ ions per unit cell are found at an unusually large number of crystallographically distinct positions, eight. Eleven K+ ions are at the centers of double 6-rings (D6Rs, site I; K-O = 2.492(6) A and O-K-O (octahedral) = 88.45(22)o and 91.55(22)o). Site-I' position (in the sodalite cavities opposite D6Rs) is occupied by five K+ ions per unit cell; these K+ ions are recessed 1.92 A into the sodalite cavities from their 3-oxygen planes (K-O = 2.820(19) A, and O-K-O = 78.6(6)o). Twety-three K+ ions are found at three nonequivalent site II (in the supercage) with occupancies of 5, 9, and 9 ions; these K+ ions are recessed 0.43 A, 0.75 A, and 1.55 A, respectively, into the supercage from the three oxygens to which it is bound (K-O = 2.36(13) A, 2.45(13) A, and 2.710(13) A, O-K-O = 116.5(20)o, 110.1(17)o, and 90.4(6)o, respectively). The remaining sixteen, thirteen, and twelve K+ ions occupy three sites III' near triple 4-rings in the supercage (K-O = 2.64(3) A, 2.94(3) A, 2.73(5) A, 2.96(6) A, 3.06(4) A, and 3.08(3) A).

• Journal of the Korean Magnetics Society
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• v.18 no.6
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• pp.211-216
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• 2008

The effects of Si impurity on electronic structures and magnetism of bcc Fe are investigated by using a first-principles method by considering spin-orbit coupling. In order to describe the Si impurity, a 27 atomic bcc Fe supercell has been considered. The Kohn-Sham equation was solved in terms of the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The effects of spin-orbit coupling were calculated self-consistently by considering spin-diagonal terms based on second variation method. For the ferromagnetic (FM) state without considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.143{\mu}B$, while the magnetic moments of Fe atoms were calculated to be $2.214{\mu}B$, $2.327{\mu}B$, and $2.354{\mu}B$ in away from the Si atom, respectively. However, the FM state with considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.144{\mu}B$, which is not affected significantly by SOC, but the spin magnetic moments of Fe atoms were calculated $2.189{\mu}B$, $2.310{\mu}B$, and $2.325{\mu}B$, respectively, which are much reduced value compared to those of the FM state without SOC. Comparing the total charge density and spin density, those features are thought to be originated by the screening distortions of the Fe $t_{2g}$ orbital, which can be obtained by considering SOC.

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.923-929
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• 1995

Four crystal structures of M3-A (M3Na9-xHx-A, M=Rb or K and x=1 or 0), Rb3Na8H-A(a=12.228(1) Å and R1=0.046), Rb3Na9-A (a=12.258(3) Å and R1=0.058), K3Na8H-A (a=12.257(3) Å and R1=0.048) and K3Na9-A (a=12.257(3) Å and R1=0.052), have been determined by single crystal x-ray diffraction technique in the cubic space group Pm3^m at 21 ℃. In all structures, each unit cell contained three M+ ions all located at one crystallographically distinct position on 8-rings. Rb+ ions are 3.12 and 3.21 Å away respectively from O(1) and O(2) oxygens, about 0.40 Å away from the centers of the 8-rings, and K+ ions are 2.87 and 2.81 Å apart from the corresponding oxygens. These distances are the shortest ones among those previously found for the corresoponding ones. Eight 6-rings per unit cell are occupied by eight Na+ ions, each with a distance of 2.31 Å to three O(3) oxygens. The twelfth cation per unit cell is found as Na+ opposite 4-ring in the large cavities of M3Na9-A and assumed to be H+ for M3Na8H-A. With these noble non-framework cationic arrangements, larger M+ ions preferably on all larger 8-rings and the compact Na+ ions on all 6-rings, the bond angles in the 8-rings of M3-A, 145.1 and 161.0 respectively for (Si,Al)-O(1)-(Si,Al) and (Si,Al)-O(2)-(Si,Al), turned out to be remarkably stable and smaller, by more than 12 to 17°, than the corresponding angles found in the crystal structures of zeolites A with high concentration of M+ ions. It is to achieve these remarkably relaxed 8-rings, the main windows for the passage of gas molecules, with simultaneously maximized cavity volumes that M3-A have been selected as one of the efficient zeolite A systems for gas encapsulation.