• Title/Summary/Keyword: Lattice calculation

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Formation Condition and Ferroelectric Properties of Niobate Tetragonal Tungsten Bronze (TTB) Type Ferroelectrics

  • Naoki Wakiya;Wang, Ju-Kai;Kazuo Shinozaki;Nobuyasu Mizutani
    • The Korean Journal of Ceramics
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    • v.6 no.4
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    • pp.380-384
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    • 2000
  • Crystal structure of $Ba_5-5X$Y$_10/3$Nb$_10$O$_30$ was tried to determine by Rietveld analysis using powder X-ray diffraction data. This compound has tetragonal tungsten bronze (TTB) structure with general formula, (Al)$_2$(A2)$_4$(B1)$_2$(B2)$_8$(O1)$_8$(O2)$_8$(O3)$_4$(O4)$_2$(O5)$_4$(O6)$_4$. However, it was difficult to determine the distribution of Ba and Y in Al and A2 sites by the analysis only. Combination of Rietveld analysis and site potentials calculation as well as lattice energy calculations helped to determine the distribution. As the result, it was clarified that $Ba^2+$ cations occupy A2 (pentagonal tunnel site) and $Y^3+$ cations occupy Al (cubic site). The distribution of cations at each site coincides with the distribution estimated by the difference of ionic radii. This supports the formation condition of TTB which was proposed in our previous report. $Ba_5-5X$Y$_10X/3$Nb$_10$O$_30$ shows ferroelectric characteristics. In this compound, remanent polarization decreases slightly with the composition X. On the other hand, the result of crystal structure determination reveals that atomic positions along c-axis for A1, A2, B1 and B2 cations are also decreased with the composition X. This would suggest that the dependence of remanent polarization on composition X is derived by the dependence of atomic coordinates on composition X.

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Phase Identification of the Interfacial Reaction Product of $SiC_p/Al$ Composite Using Convergent Beam Electron Diffraction Technique (수렴성 빔 전자회절법을 이용한 $SiC_p/Al$ 복합재에서의 계면 생성물의 상분석)

  • Lee, Jung-Ill;Lee, Jae-Chul;Suk, Hyun-Kwang;Lee, Ho-In
    • Applied Microscopy
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    • v.26 no.1
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    • pp.95-104
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    • 1996
  • A comprehensive methodology to characterize the interfacial reaction products of $SiC_p/2024$ Al composites is introduced on the basis of the experimental results obtained using XRD, SEM and TEM. XRD performed on the electrochemically extracted $SiC_p$ and bulk $SiC_p/2024$ Al composite have shown that the interfacial reaction products consist of $Al_{4}C_3$ having hexagonal crystallographic structure, pure eutectic Si having diamond cubic crystallographic structure, and $CuAl_2$, having tetragonal crystalloraphic structure, respectively. According to the images observed by SEM, $Al_{4}C_3$, which has been reported to have needle shape, has a hexagonal platelet-shape and eutectic Si is found to have a dendritic shape. In addition eutectic $CuAl_2$, was observed to form near interface and/or along the grain boundaries. In order to confirm the results obtained by XRD, the primitive cell volume and reciprocal lattice height of such interfacial reaction products were calculated using the data obtained from convergent beam electron diffraction (CBED) patterns, and then compared with theoretical values.

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Bit Split Algorithm for Applying the Multilevel Modulation of Iterative codes (반복부호의 멀티레벨 변조방식 적용을 위한 비트분리 알고리즘)

  • Park, Tae-Doo;Kim, Min-Hyuk;Kim, Nam-Soo;Jung, Ji-Won
    • Journal of the Korea Institute of Information and Communication Engineering
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    • v.12 no.9
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    • pp.1654-1665
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    • 2008
  • This paper presents bit splitting methods to apply multilevel modulation to iterative codes such as turbo code, low density parity check code and turbo product code. Log-likelihood ratio method splits multilevel symbols to soft decision symbols using the received in-phase and quadrature component based on Gaussian approximation. However it is too complicate to calculate and to implement hardware due to exponential and logarithm calculation. Therefore this paper presents Euclidean, MAX, sector and center focusing method to reduce the high complexity of LLR method. Also, this paper proposes optimal soft symbol split method for three kind of iterative codes. Futhermore, 16-APSK modulator method with double ring structure for applying DVB-S2 system and 16-QAM modulator method with lattice structure for T-DMB system are also analyzed.

First-Principles Study on the Magnetism and Electronic Structure of Fe Nanostripes (나노 구조 철띠의 자성과 전자구조에 대한 제일원리 연구)

  • Byun, Y.;Lee, J.I.
    • Journal of the Korean Magnetics Society
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    • v.16 no.5
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    • pp.229-233
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    • 2006
  • We investigated the magnetic properties of Fe nanostripes by using the all electron full-potenial linearized augmented plane-wave (FLAPW) energy band method within the generalized gradient approximation (GGA). The magnetic moments of the Fe atoms in the edge Fe chains of the stripes composed of three, five, and seven chains have saturated values of 2.97 or 2.98 ${\mu}_B$, and the values of the center chains are 2.82 ${\mu}_B$ which is similar to that of 2D square lattice. The charge and spin density contour plots showed that the flat distribution in the edge region of the stripes, and it is due to the spilled out p-electrons from the atoms in the edge line. The calculated density of states for the edge atoms in the stripes with seven Fe chains showed that the narrowed width compared to that of center atoms due to the band narrowing effect at the edge.

Verification and validation of STREAM/RAST-K for PWR analysis

  • Choe, Jiwon;Choi, Sooyoung;Zhang, Peng;Park, Jinsu;Kim, Wonkyeong;Shin, Ho Cheol;Lee, Hwan Soo;Jung, Ji-Eun;Lee, Deokjung
    • Nuclear Engineering and Technology
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    • v.51 no.2
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    • pp.356-368
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    • 2019
  • This paper presents the verification and validation (V&V) of the STREAM/RAST-K 2.0 code system for a pressurized water reactor (PWR) analysis. A lattice physics code STREAM and a nodal diffusion code RAST-K 2.0 have been developed by a computational reactor physics and experiment laboratory (CORE) of Ulsan National Institute of Science and Technology (UNIST) for an accurate two-step PWR analysis. The calculation modules of each code were already verified against various benchmark problems, whereas this paper focuses on the V&V of linked code system. Three PWR type reactor cores, OPR-1000, three-loop Westinghouse reactor core, and APR-1400, are selected as V&V target plants. This code system, for verification, is compared against the conventional code systems used for the calculations in nuclear design reports (NDRs) and validated against measured plant data. Compared parameters are as follows: critical boron concentration (CBC), axial shape index (ASI), assembly-wise power distribution, burnup distribution and peaking factors. STREAM/RAST-K 2.0 shows the RMS error of critical boron concentration within 20 ppm, and the RMS error of assembly power within 1.34% for all the cycles of all reactors.

Structure Determination of Nano-crystalline, $BaTiO_3$, using Precession Electron Diffraction (세차전자회절을 이용한 $BaTiO_3$ 나노 결정의 구조분석)

  • Song, Kyung;Kim, Youn-Joong;Kwon, Ki-Hyun;Kim, Jin-Gyu;Moon, Sun-Min;Cho, Nam-Hee
    • Applied Microscopy
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    • v.39 no.4
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    • pp.341-348
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    • 2009
  • The crystal structure of nano-crystalline, $BaTiO_3$, with the average particle size of 100 nm was investigated using electron diffraction techniques. We characterized the precession electron diffraction system and then carried out the structure determination using precession electron diffraction and conventional selected area electron diffraction. As a result, it was revealed that $BaTiO_3$ nano-crystalline exist as a mixture of tetragonal structure and cubic structure by precession electron diffraction technique. In addition, it could be turned out that $BaTiO_3$ nano-crystalline is a core-shell structure consisted of a tetragonal phased core and a cubic phased surface layer by theoretical calculation. The thickness of the cubic surface layer was approximately 8.5 nm and the lattice parameters of cubic and tetragonal phases were a=3.999${\AA}$ and a=3.999${\AA}$, c=4.022${\AA}$, respectively. Finally, it is expected that precession electron diffraction is more useful technique for structure determination of complicated nano-crystalline materials because of its higher spatial resolution and minimization of dynamical scattering effect.

Photoluminescence Properties of $Zn_{2-x-y}SiO_4:Mn_x,\;M_y$ Phosphors ($Zn_{2-x-y}SiO_4:Mn_x,\;M_y$계 형광체의 발광특성)

  • Cho, Bong Hyun;Sohn, Kee Sun;Park, Hee Dong;Chang, Hyun Ju;Hwang, Taek Sung
    • Journal of the Korean Chemical Society
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    • v.43 no.2
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    • pp.206-212
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    • 1999
  • The main objective of the present investigation is to improve the photoluminescent performance of existing $Zn_2SiO_4:Mn$ phosphors by introducing a new co-dopant. The co-doping effect of Mg and/or Cr upon emission intensity and decay time was studied in the present investigation. The co-dopants incorporated into the $Zn_2SiO_4:Mn$ phosphors are believed to alter the internal energy state so that the change in emission intensity and decay time can be expected. Both Mg and Cr ions have a favourable influence on photoluminescence prpperties, for example, the Mg ion enhances the intensity of manganese green emission and the Cr ion shortens the decay time. The enhancement in emission intensity of $Zn_2SiO_4:Mn,\;Mg$ phosphors was interpreted by taking into account the result from the DV-X${\alpha}$ embedded cluster calculation. On the other hand, the energy transfer between Mn and Cr ions was found to be responsible for the shortening of decay time in$Zn_2SiO_4:Mn,\;Cr$ phosphors.

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A Study on Electrolysis of Heavy Water and Interaction of Hydrogen with Lattice Defects in Palladium Electrodes (팔라디움전극에서 중수소의 전기분해와 수소와 격자결함의 반응에 관한 연구)

  • Ko, Won-Il;Yoon, Young-Ku;Park, Yong-Ki
    • Nuclear Engineering and Technology
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    • v.24 no.2
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    • pp.141-153
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    • 1992
  • Excess tritium analysis was peformed to verify whether or not cold fusion occurs during electrolysis of heavy water in the current density range of 83~600 mA/$\textrm{cm}^2$ for a period of 24 ~ 48 hours with use of palladium electrodes of seven different processing treatments and geometries. The extent of recombination of D$_2$ and $O_2$gases in the electrolytic cell was measured for the calculation of accurate enthaplpy values. The behavior and interaction of hydrogen atoms with defects in Pd electrodes were examined using the Sieverts gas charging and the positron annihilation(PA) method. Slight enrichment of tritium observed was attributed to electrolytic enrichment but not to the formation of a by-product of cold fusion. The extent of recombination of D$_2$and $O_2$gases was 32%. Hence the excess heat measured during the electrolysis was considered to be due to the exothermic reaction of recombination but not to nuclear fusion. Lifetime results from the PA measurements on the Pd electrodes indicated that hydrogen atoms could be trapped at dislocations and vacancies in the electrodes and that dislocations were slightly more preferred sites than vacancies. It was also inferred from R parameters that the formation of hydrides was accompanied by generation of mostly dislocations. Doppler broadening results of the Pd electrodes indicated that lattiec defect sites where positrons were trapped first increased and then decreased, and this cycle was repeated as electrolysis continued. It can be inferred from PA measurements on the cold-rolled Pd and the isochronally annealed Pd hydride specimens that microvoid-type defects existed in the hydrogen-charged electrode specimen.

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Magnetism and Magnetocrystalline Anisotropy of CoFe Thin Films: A First-principles Study (CoFe 박막의 자성과 자기결정이방성에 대한 제일원리계산)

  • Kim, Eun Gu;Jekal, So Young;Kwon, Oryong;Hong, Soon Cheol
    • Journal of the Korean Magnetics Society
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    • v.24 no.2
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    • pp.35-40
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    • 2014
  • We investigate magnetism and magnetocrystalline anisotropy of CoFe thin films, using VASP code in GGA. In this study Co-terminated and Fe-terminated 5-layer CoFe thin films are employed. The Co-terminated CoFe thin film shows two total energy minima at 2-dimensional lattice constants of $2.45{\AA}$ and $2.76{\AA}$. The film of $2.45{\AA}$ has fcc-like structure and the film of $2.76{\AA}$ has bcc-like structure similarly to a bulk CoFe alloy. And the fcc-like film is more stable by the energy difference of about 160 meV compared to the bcc-like film. The Fe-terminated CoFe film shows very complicated behaviour of total energy which is suspected to be closely related to its complex magnetic structure. The Co-terminated CoFe film of $2.76{\AA}$ shows perpendicular magnetocrystalline anisotropy (MCA), while the film of 2.45 does parallel MCA. The Fe-terminated CoFe film also exhibits similar MCA behaviour.

Structure and Elastic Properties of (Nb1-xTax)C, (Nb1-xHfx)C, Ultra-High Temperature Solid Solution Ceramics using the First Principles Calculation (제1원리계산을 이용한 (Nb1-xTax)C, (Nb1-xHfx)C 초고온 세라믹 고용체의 구조 및 탄성특성)

  • Kim, Myungjae;Kim, Jiwoo;Kim, Jiwoong;Kim, Kyung-Nam
    • Korean Journal of Materials Research
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    • v.31 no.12
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    • pp.682-689
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    • 2021
  • NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb1-xTax)C and (Nb1-xHfx)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb1-xTax)C and (Nb1-xHfx)C increases with the increase of Hf and Ta content, and (Nb1-xHfx)C is more stable than (Nb1-xTax)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb1-xTax)C and (Nb1-xHfx)C carbides are mechanically stable and brittle. Bulk modulus of (Nb1-xTax)C increases with increasing Ta content. In contrast, bulk modulus of (Nb1-xHfx)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb0.25Ta0.75)C and (Nb0.75Hf0.25)C. In particular, (Nb0.75Hf0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb1-xHfx)C solid solutions are superior to those of (Nb1-xTax)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb1-xTax)C and (Nb1-xHfx)C Solid solution is crucial for optimizing the material properties.