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Sample records for monoclinic structure finally

  1. Crystallite size effect on the monoclinic deformation of the bcc crystal structure of chromium

    Science.gov (United States)

    Przeniosło, R.; Fabrykiewicz, P.; Sosnowska, I.; Wardecki, D.; Sławiński, W. A.; Playford, H. Y.; Hempelmann, R.; Bukowski, M.

    2018-02-01

    The modulated spin density wave magnetic orderings observed in chromium suggests that the crystal structure of chromium cannot be described by the cubic space group Im 3 bar m. Our experimental studies of polycrystalline and nanocrystalline chromium by synchrotron radiation (SR) and neutron powder diffraction show a hkl-dependent Bragg peak broadening which can be interpreted by the low-symmetry monoclinic space group P21 / n instead of the high symmetry cubic space group Im 3 bar m. The monoclinic angle is βm = 90.05(1)° and 90.29(1)° for polycrystalline Cr and nanocrystalline Cr, respectively. The relative monoclinic distortion observed in chromium is 5 times larger than those reported for several oxides: BiFeO3, α-Fe2O3, Cr2O3 and calcite. The symmetry of the magnetic transverse spin density wave (TSDW) and the longitudinal spin density wave (LSDW) observed in Cr are described by using the superspace groups P21 / n(0 β 0) 00 and P 21‧ /n‧(0 β 0) 00, respectively. These superspace groups describe both the magnetic modulations and the atomic position modulations reported in the literature. The monoclinic symmetry of chromium is a robust effect which is observed in the paramagnetic as well as in the TSDW and LSDW phases.

  2. First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3

    International Nuclear Information System (INIS)

    Mei Zhigang; Shang Shunli; Wang Yi; Liu Zikui

    2010-01-01

    The structural and elastic properties of BiMnO 3 with monoclinic (C 2/c) and orthorhombic (Pnma) ferromagnetic (FM) structures have been studied by first-principles calculations within LDA + U and GGA + U approaches. The equilibrium volumes and bulk moduli of BiMnO 3 phases are evaluated by equation of state (EOS) fittings, and the bulk properties predicted by LDA + U calculations are in better agreement with experiment. The orthorhombic phase is found to be more stable than the monoclinic phase at ambient pressure. A monoclinic to monoclinic phase transition is predicted to occur at a pressure of about 10 GPa, which is ascribed to magnetism versus volume instability of monoclinic BiMnO 3 . The single-crystal elastic stiffness constants c ij s of the monoclinic and orthorhombic phases are investigated using the stress-strain method. The c 46 of the monoclinic phase is predicted to be negative. In addition, the polycrystalline elastic properties including bulk modulus, shear modulus, Young's modulus, bulk modulus-shear modulus ratio, Poisson's ratio, and elastic anisotropy ratio are determined based on the calculated elastic constants. The presently predicted phase transition and elastic properties open new directions for investigation of the phase transitions in BiMnO 3 , and provide helpful guidance for the future elastic constant measurements.

  3. Crystal structure of a new monoclinic polymorph of N-(4-methylphenyl-3-nitropyridin-2-amine

    Directory of Open Access Journals (Sweden)

    Aina Mardia Akhmad Aznan

    2014-08-01

    Full Text Available The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z′ = 4 of the previously reported monoclinic (P21/c, with Z′ = 2 form [Akhmad Aznan et al. (2010. Acta Cryst. E66, o2400]. Four independent molecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intramolecular amine–nitro N—H...O hydrogen bond. The differences between molecules relate to the dihedral angles between the rings which range from 2.92 (19 to 26.24 (19°. The geometry-optimized structure [B3LYP level of theory and 6–311 g+(d,p basis set] has the same features except that the entire molecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C—H...O, C—H...π, nitro-N—O...π and π–π interactions [inter-centroid distances = 3.649 (2–3.916 (2 Å].

  4. Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures.

    Science.gov (United States)

    Boldyreva, E V; Shakhtshneider, T P; Vasilchenko, M A; Ahsbahs, H; Uchtmann, H

    2000-04-01

    The anisotropy of structural distortion of the monoclinic polymorph of acetaminophen induced by hydrostatic pressure up to 4.0 GPa was studied by single-crystal X-ray diffraction in a Merrill-Bassett diamond anvil cell (DAC). The space group (P2(1)/n) and the general structural pattern remained unchanged with pressure. Despite the overall decrease in the molar volume with pressure, the structure expanded in particular crystallographic directions. One of the linear cell parameters (c) passed through a minimum as the pressure increased. The intramolecular bond lengths changed only slightly with pressure, but the changes in the dihedral and torsion angles were very large. The compressibility of the intermolecular hydrogen bonds NH...O and OH...O was measured. NH...O bonds were shown to be slightly more compressible than OH...O bonds. The anisotropy of structural distortion was analysed in detail in relation to the pressure-induced changes in the molecular conformations, to the compression of the hydrogen-bond network, and to the changes in the orientation of molecules with respect to each other in the pleated sheets in the structure. Dirichlet domains were calculated in order to analyse the relative shifts of the centroids of the hydrogen-bonded cycles and of the centroids of the benzene rings with pressure.

  5. Electron diffraction and resistivity measurements on the one-dimensional orthorhombic and monoclinic structures of TaS3

    International Nuclear Information System (INIS)

    Roucau, C.; Ayroles, R.; Monceau, P.

    1980-01-01

    Electron diffraction patterns are obtained of the orthorhombic and monoclinic structures of TaS 3 . For the orthorhombic structure one set of superlattice spots is observed at (l+-0.5)a*, (m+-0.125)b*, (n+-0.25)c* below 210 K. For the monoclinic structure two sets of superlattice spots are observed, the first one at la*, (m+-0.253)b*, nc* below 240 K, the second one at (l+-0.5)a*, (m+-0.245)b*, (n+-0.5)c* below 160 K. Diffuse scattering lines are present for the two structures. Resistivity measurements are performed on crystals with the two structures which show strong increase of the resistivity indicating metal-semiconducting transitions at the same temperatures where the superlattice spots appear. These transitions are interpreted as successive Peierls transitions on the different types of chains of TaS 3 . Also electron diffraction patterns are shown of NbSe 3 at very low temperatures where the two charge density waves that occur at 145 and 59 K are formed. A comparison is given between TaS 3 and NbSe 3 . (author)

  6. Structural, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Qi-Jun, Liu; Fu-Sheng, Liu, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu (China); Zheng-Tang, Liu [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, (China)

    2015-08-15

    Structural, elastic, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N{sub 2}H{sub 5}N{sub 3} have been calculated and discussed. The obtained results show that monoclinic N{sub 2}H{sub 5}N{sub 3} is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic N{sub 2}H{sub 5}N{sub 3} behaves in ductile nature with pressure ranging from 0 to 200 GPa. (author)

  7. Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO2

    Science.gov (United States)

    Thomas, John C.; Van der Ven, Anton

    2017-10-01

    Group/subgroup structural phase transitions are exploited in a wide variety of technologies, including those that rely on shape-memory behavior and on transformation toughening. Here, we introduce an approach to identify symmetry-adapted strain and shuffle order parameters for any group/subgroup structural transition between a high-symmetry parent phase and its symmetrically equivalent low-symmetry product phases. We show that symmetry-adapted atomic shuffle order parameters can be determined by the diagonalization of an orbital covariance matrix, formed by taking the covariance among the atomic displacement vectors of all symmetrically equivalent product phase variants. We use this approach to analyze the technologically important tetragonal to monoclinic structural phase transformation of ZrO2. We explore the energy landscapes, as calculated with density functional theory, along distinct paths that connect m ZrO2 to t ZrO2 and to other m ZrO2 variants. The calculations indicate favorable pairs of variants and reveal intermediate structures likely to exist at coherent twin boundaries and having relatively low deformation energy. We identify crystallographic features of the monoclinic ZrO2 variant that make it very sensitive to shape changing strains.

  8. Structure of bayerite-based lithium-aluminum layered double hydroxides (LDHs): observation of monoclinic symmetry.

    Science.gov (United States)

    Britto, Sylvia; Kamath, P Vishnu

    2009-12-21

    The double hydroxides of Li with Al, obtained by the imbibition of Li salts into bayerite and gibbsite-Al(OH)(3), are not different polytypes of the same symmetry but actually crystallize in two different symmetries. The bayerite-derived double hydroxides crystallize with monoclinic symmetry, while the gibbsite-derived hydroxides crystallize with hexagonal symmetry. Successive metal hydroxide layers in the bayerite-derived LDHs are translated by the vector ( approximately -1/3, 0, 1) with respect to each other. The exigency of hydrogen bonding drives the intercalated Cl(-) ion to a site with 2-fold coordination, whereas the intercalated water occupies a site with 6-fold coordination having a pseudotrigonal prismatic symmetry. The nonideal nature of the interlayer sites has implications for the observed selectivity of Li-Al LDHs toward anions of different symmetries.

  9. Paleomagnetic and structural evidence for oblique slip in a fault-related fold, Grayback monocline, Colorado

    Science.gov (United States)

    Tetreault, J.; Jones, C.H.; Erslev, E.; Larson, S.; Hudson, M.; Holdaway, S.

    2008-01-01

    Significant fold-axis-parallel slip is accommodated in the folded strata of the Grayback monocline, northeastern Front Range, Colorado, without visible large strike-slip displacement on the fold surface. In many cases, oblique-slip deformation is partitioned; fold-axis-normal slip is accommodated within folds, and fold-axis-parallel slip is resolved onto adjacent strike-slip faults. Unlike partitioning strike-parallel slip onto adjacent strike-slip faults, fold-axis-parallel slip has deformed the forelimb of the Grayback monocline. Mean compressive paleostress orientations in the forelimb are deflected 15??-37?? clockwise from the regional paleostress orientation of the northeastern Front Range. Paleomagnetic directions from the Permian Ingleside Formation in the forelimb are rotated 16??-42?? clockwise about a bedding-normal axis relative to the North American Permian reference direction. The paleostress and paleomagnetic rotations increase with the bedding dip angle and decrease along strike toward the fold tip. These measurements allow for 50-120 m of fold-axis-parallel slip within the forelimb, depending on the kinematics of strike-slip shear. This resolved horizontal slip is nearly equal in magnitude to the ???180 m vertical throw across the fold. For 200 m of oblique-slip displacement (120 m of strike slip and 180 m of reverse slip), the true shortening direction across the fold is N90??E, indistinguishable from the regionally inferred direction of N90??E and quite different from the S53??E fold-normal direction. Recognition of this deformational style means that significant amounts of strike slip can be accommodated within folds without axis-parallel surficial faulting. ?? 2008 Geological Society of America.

  10. Crystal structure of a new monoclinic polymorph of N-(4-methyl-phen-yl)-3-nitro-pyridin-2-amine.

    Science.gov (United States)

    Aznan, Aina Mardia Akhmad; Abdullah, Zanariah; Lee, Vannajan Sanghiran; Tiekink, Edward R T

    2014-08-01

    The title compound, C12H11N3O2, is a second monoclinic polymorph (P21, with Z' = 4) of the previously reported monoclinic (P21/c, with Z' = 2) form [Akhmad Aznan et al. (2010 ▶). Acta Cryst. E66, o2400]. Four independent mol-ecules comprise the asymmetric unit, which have the common features of a syn disposition of the pyridine N atom and the toluene ring, and an intra-molecular amine-nitro N-H⋯O hydrogen bond. The differences between mol-ecules relate to the dihedral angles between the rings which range from 2.92 (19) to 26.24 (19)°. The geometry-optimized structure [B3LYP level of theory and 6-311 g+(d,p) basis set] has the same features except that the entire mol-ecule is planar. In the crystal, the three-dimensional architecture is consolidated by a combination of C-H⋯O, C-H⋯π, nitro-N-O⋯π and π-π inter-actions [inter-centroid distances = 3.649 (2)-3.916 (2) Å].

  11. A monoclinic polymorph of theophylline

    Directory of Open Access Journals (Sweden)

    Shuo Zhang

    2011-12-01

    Full Text Available A monoclinic polymorph of theophylline, C7H8N4O2, has been obtained from a chloroform/methanol mixture by evaporation under ambient conditions. The new polymorph crystallizes with two molecules in the asymmetric unit. The structure features intermolecular N—H...O hydrogen bonds, resulting in the formation of dimers between two crystallographically different molecules; each molecule acts as both donor and acceptor.

  12. Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

    International Nuclear Information System (INIS)

    Araújo-Filho, Adailton A.; Silva, Fábio L.R.; Righi, Ariete; Silva, Mauricélio B. da; Silva, Bruno P.; Caetano, Ewerton W.S.; Freire, Valder N.

    2017-01-01

    Powder samples of bulk monoclinic sodium trititanate Na 2 Ti 3 O 7 were prepared carefully by solid state reaction, and its monoclinic P2 1 /m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E g =3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na 2 Ti 3 O 7 optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were

  13. Novel monoclinic zirconolite in Bi2O3–CuO–Ta2O5 ternary system: Phase equilibria, structural and electrical properties

    International Nuclear Information System (INIS)

    Tan, K.B.; Chon, M.P.; Khaw, C.C.; Zainal, Z.; Taufiq Yap, Y.H.; Tan, P.Y.

    2014-01-01

    Highlights: • Novel BCT monoclinic zirconolite phase was prepared through solid state reaction. • Comprehensive study of reaction mechanism was performed by careful firing control. • Qualitative structural and phase analyses were conducted. • Electrical response in broad range of temperature and frequency was investigated. - Abstract: Synthesis of novel monoclinic zirconolite, Bi 1.92 Cu 0.08 (Cu 0.3 Ta 0.7 ) 2 O 7.06 (β-BCT) using solid state reaction had been finalised at the firing temperature of 900 °C over 24 h. The X–ray diffraction pattern of β-BCT was fully indexed on a monoclinic symmetry, space group, C2/c with lattice constants, a = 13.1052 (8), b = 7.6749 (5), c = 12.162 (6), α = γ = 90° and β = 101.32° (1), respectively. The reaction mechanism study indicated phase formation was greatly influenced by the reaction between intermediate bismuth tantalate binary phases and CuO at elevated temperatures. β-BCT was thermally stable up to a temperature of 900 °C and contained spherulite grains with sizes ranging from 1 to 14 μm. Electrical properties of this material were characterised over a broad temperature range covering temperatures from 10 K to 874 K. At the temperature of 304 K, two semicircles were discernible in complex Cole–Cole plot showing an insulating grain boundary with C gb = 6.63 × 10 −9 F cm −1 and a bulk response capacitance, C b = 6.74 × 10 −12 F cm −1 . The Power law frequency-dependent ac conductivity of β-BCT was apparent in three frequency regimes; a low–frequency plateau regime, a high-frequency plateau regime and a dispersive regime taking place in the temperature range of 220–576 K. The frequency-dependent ac conductivity of β-BCT with increasing temperature was attributed to the thermal activated electrical conduction mechanism within the structure

  14. Magnetic ordering in the monoclinic structure of Nd5Si1.45Ge2.55 and Pr5Si1.5Ge2.5 studied by means of neutron powder diffraction

    International Nuclear Information System (INIS)

    Magen, C; Ritter, C; Morellon, L; Algarabel, P A; Ibarra, M R

    2004-01-01

    The compounds Nd 5 Si 1.45 Ge 2.55 and Pr 5 Si 1.5 Ge 2.5 have been investigated by means of magnetization measurements and neutron powder diffraction techniques. These alloys present a room-temperature monoclinic Gd 5 Si 2 Ge 2 -type crystallographic structure and, on cooling, both systems order ferromagnetically, at T C = 56 and 32 K, respectively, from a high-temperature paramagnetic to a low-temperature complex canted ferromagnetic state. The monoclinic crystallographic structure remains unchanged upon cooling down to 4 K, demonstrating the existence of a monoclinic ferromagnetic phase, and the possibility of a full decoupling of magnetic and crystallographic degrees of freedom in the 5:4 lanthanide intermetallic compounds

  15. Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

    Science.gov (United States)

    Araújo-Filho, Adailton A.; Silva, Fábio L. R.; Righi, Ariete; da Silva, Mauricélio B.; Silva, Bruno P.; Caetano, Ewerton W. S.; Freire, Valder N.

    2017-06-01

    Powder samples of bulk monoclinic sodium trititanate Na2Ti3O7 were prepared carefully by solid state reaction, and its monoclinic P21/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as Eg=3.51±0.01 eV employing UV-Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=-0.06 Å, Δb=0.02 Å, and Δc=-0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na2Ti3O7 optical absorption and complex dielectric function.

  16. Molecular dynamics simulation and x-ray structural studies of mode-coupling in monoclinic K2ZnBr4

    International Nuclear Information System (INIS)

    Machida, Mitsuo; Itoh, Hideaki; Koyano, Nobumitsu

    2003-01-01

    The mode-coupling between the rotational and translational motions in the monoclinic K 2 ZnBr 4 was studied by the molecular dynamics simulation and X-ray structure analysis. In the structure analysis, the Fourier analysis indicates that, in the paraelectric phase, electron densities of the bromines Br1 and Br2 on the mirror plane are fairly elongated in the b direction, while the density of the bromine Br3 at the general position spreads more or less in the a direction. In the ferroelectric phase, the elongation is suppressed in particular for Br1 and Br2, and the densities of Br3 and Br4, which are equivalent each other in the paraelectric phase, are nearly isotropic. In addition, Br1 and Br2 displace in the b direction through the rotation of the ZnBr 4 2- ion about the a axis. In the simulation, the ZnBr 4 2- ions are treated as rigid-bodies. The trajectories of the bromines reproduce satisfactorily the characteristic feature of the Fourier maps. This means that the ZnBr 4 2- ions are approximately regarded as rigid-bodies even in the real K 2 ZnBr 4 . The mode-coupling analysis shows that, in the ZnBr 4 2- rigid-bodies, the rotational motion about the a axis and the translational motion in the b direction couple strongly. Moreover, the displacements of rotational and translational motions in the b direction are almost synchronous for Br1 and Br2, and almost asynchronous for Br3 and Br4. (author)

  17. Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

    Energy Technology Data Exchange (ETDEWEB)

    Araújo-Filho, Adailton A. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Silva, Fábio L.R.; Righi, Ariete [Departamento de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG 31270-901 (Brazil); Silva, Mauricélio B. da; Silva, Bruno P. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Caetano, Ewerton W.S., E-mail: ewcaetano@gmail.com [Instituto Federal de Educação, Ciência e Tecnologia do Ceará, 60040-531 Fortaleza, CE (Brazil); Freire, Valder N. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil)

    2017-06-15

    Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and

  18. A comparative structural and electrochemical study of monoclinic Li3V2(PO4)3/C and rhombohedral Li2.5Na0.5V(2−2x/3)Nix(PO4)3/C

    International Nuclear Information System (INIS)

    Wang, Wenhui; Chen, Zhenyu; Zhang, Jiaolong; Dai, Changsong; Li, Jiajie; Ji, Dalong

    2013-01-01

    In order to synthesize pure derivative of rhombohedral Li 3 V 2 (PO 4 ) 3 (LVP), lithium-ion batteries materials Li 2.5 Na 0.5 V (2−2x/3) Ni x (PO 4 ) 3 /C (x = 0.03, 0.06, 0.09) and its control, monoclinic Li 3 V 2 (PO 4 ) 3 /C (LVP/C), were prepared by sol–gel method. The samples were investigated by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD) spectroscopy, scanning electron microscopy (SEM), Raman spectroscopy, and electrochemical methods. The XRD patterns of Li 2.5 Na 0.5 V (2−2x/3) Ni x (PO 4 ) 3 /C are in good agreement with that of rhombohedral LVP, which indicates that the Na + –Ni 2+ composite doping can change the structure of monoclinic LVP. All the composite doping samples displayed a single flat plateau at 3.7 V in the charge/discharge voltage profile, which is caused by transformation of multi-phase mechanism to single-phase mechanism. For Li 2.5 Na 0.5 V 1.98 Ni 0.03 (PO 4 ) 3 /C, a specific discharge capacity of 108 mAh g −1 was achieved at a 0.5 C charge rate and a 1 C discharge rate, and a 99.0% retention rate of the initial capacity was obtained after 50 cycles

  19. Tuning the pure monoclinic phase of WO3 and WO3-Ag nanostructures for non-enzymatic glucose sensing application with theoretical insight from electronic structure simulations

    Science.gov (United States)

    Ponnusamy, Rajeswari; Gangan, Abhijeet; Chakraborty, Brahmananda; Sekhar Rout, Chandra

    2018-01-01

    Here, we report the controlled hydrothermal synthesis and tuning of the pure monoclinic phase of WO3 and WO3-Ag nanostructures. Comparative electrochemical nonenzymatic glucose sensing properties of WO3 and WO3-Ag were investigated by cyclic voltammetry and chronoamperometric tests. We observed enhanced glucose sensing performance of WO3-Ag porous spheres as compared to bare WO3 nanoslabs. The sensitivity of the pure WO3 nanoslabs is 11.1 μA μM-1 cm-2 whereas WO3-Ag porous spheres exhibit sensitivity of 23.3 μA μM-1 cm-2. The WO3-Ag porous spheres exhibited a good linear range (5-375 μM) with excellent anti-interference property. Our experimental observations are qualitatively supported by density functional theory simulations through investigation of bonding and charge transfer mechanism of glucose on WO3 and Ag doped WO3. As the binding energy of glucose is more on the Ag doped WO3 (100) surface compared to the bare WO3 (100) surface and the Ag doped WO3 (100) surface becomes more conducting due to enhancement of density of states near the Fermi level, we can infer that Ag doped WO3 exhibits a better charge transfer media compared to bare WO3 resulting in enhanced glucose sensitivity in consistency with our experimental data.

  20. Novel monoclinic zirconolite in Bi{sub 2}O{sub 3}–CuO–Ta{sub 2}O{sub 5} ternary system: Phase equilibria, structural and electrical properties

    Energy Technology Data Exchange (ETDEWEB)

    Tan, K.B., E-mail: tankb@science.upm.my [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Chon, M.P. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Khaw, C.C. [Department of Mechanical and Material Engineering, Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, 53300 Setapak, Kuala Lumpur (Malaysia); Zainal, Z.; Taufiq Yap, Y.H.; Tan, P.Y. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia)

    2014-04-01

    Highlights: • Novel BCT monoclinic zirconolite phase was prepared through solid state reaction. • Comprehensive study of reaction mechanism was performed by careful firing control. • Qualitative structural and phase analyses were conducted. • Electrical response in broad range of temperature and frequency was investigated. - Abstract: Synthesis of novel monoclinic zirconolite, Bi{sub 1.92}Cu{sub 0.08}(Cu{sub 0.3}Ta{sub 0.7}){sub 2}O{sub 7.06} (β-BCT) using solid state reaction had been finalised at the firing temperature of 900 °C over 24 h. The X–ray diffraction pattern of β-BCT was fully indexed on a monoclinic symmetry, space group, C2/c with lattice constants, a = 13.1052 (8), b = 7.6749 (5), c = 12.162 (6), α = γ = 90° and β = 101.32° (1), respectively. The reaction mechanism study indicated phase formation was greatly influenced by the reaction between intermediate bismuth tantalate binary phases and CuO at elevated temperatures. β-BCT was thermally stable up to a temperature of 900 °C and contained spherulite grains with sizes ranging from 1 to 14 μm. Electrical properties of this material were characterised over a broad temperature range covering temperatures from 10 K to 874 K. At the temperature of 304 K, two semicircles were discernible in complex Cole–Cole plot showing an insulating grain boundary with C{sub gb} = 6.63 × 10{sup −9} F cm{sup −1} and a bulk response capacitance, C{sub b} = 6.74 × 10{sup −12} F cm{sup −1}. The Power law frequency-dependent ac conductivity of β-BCT was apparent in three frequency regimes; a low–frequency plateau regime, a high-frequency plateau regime and a dispersive regime taking place in the temperature range of 220–576 K. The frequency-dependent ac conductivity of β-BCT with increasing temperature was attributed to the thermal activated electrical conduction mechanism within the structure.

  1. Synthesis of monoclinic potassium niobate nanowires that are stable at room temperature.

    Science.gov (United States)

    Kim, Seungwook; Lee, Ju-Hyuck; Lee, Jaeyeon; Kim, Sang-Woo; Kim, Myung Hwa; Park, Sungnam; Chung, Haegeun; Kim, Yong-Il; Kim, Woong

    2013-01-09

    We report the synthesis of KNbO(3) nanowires (NWs) with a monoclinic phase, a phase not observed in bulk KNbO(3) materials. The monoclinic NWs can be synthesized via a hydrothermal method using metallic Nb as a precursor. The NWs are metastable, and thermal treatment at ∼450 °C changed the monoclinic phase into the orthorhombic phase, which is the most stable phase of KNbO(3) at room temperature. Furthermore, we fabricated energy-harvesting nanogenerators by vertically aligning the NWs on SrTiO(3) substrates. The monoclinic NWs showed significantly better energy conversion characteristics than orthorhombic NWs. Moreover, the frequency-doubling efficiency of the monoclinic NWs was ∼3 times higher than that of orthorhombic NWs. This work may contribute to the synthesis of materials with new crystalline structures and hence improve the properties of the materials for various applications.

  2. Final disposal room structural response calculations

    International Nuclear Information System (INIS)

    Stone, C.M.

    1997-08-01

    Finite element calculations have been performed to determine the structural response of waste-filled disposal rooms at the WIPP for a period of 10,000 years after emplacement of the waste. The calculations were performed to generate the porosity surface data for the final set of compliance calculations. The most recent reference data for the stratigraphy, waste characterization, gas generation potential, and nonlinear material response have been brought together for this final set of calculations

  3. Synthesis and photoluminescence properties of Sm{sup 3+}substituted glaserite-type orthovanadates K{sub 3}Y[VO{sub 4}]{sub 2} with monoclinic structure

    Energy Technology Data Exchange (ETDEWEB)

    Duke John David, A., E-mail: dukejohndavid02@gmail.com [Voorhees College, Vellore, Tamil Nadu (India); Muhammad, G. Shakil [Islamiah College, Vaniyambadi, Tamil Nadu (India); Sivakumar, V. [National Institute of Technology (NIT), Rourkela (India)

    2016-09-15

    A novel phosphor of Glaserite type Orthovanadate K{sub 3}Y[VO{sub 4}]{sub 2} substituted with the trivalent rare-earth Sm{sup 3+} ions were synthesized by the conventional high temperature solid-state reaction method, their structural characterization and photoluminescent properties were investigated by X-ray diffraction and spectrofluorimetry. The phase-purity of glaserite structure in the synthesized compound was verified by XRD study. The morphology was measured by FESEM. Host lattice emits broad-band green color and it is originated from the [VO{sub 4}]{sup 3−}. Photoluminescence studies of Sm{sup 3+} activated samples show orange red emission. The charge transfer behaviours from [VO{sub 4}]{sup 3−} to Sm{sup 3+} ions (host to activator) in K{sub 3}Y{sub (1−x)}[VO{sub 4}]{sub 2}: {sub x}Sm{sup 3+} phosphors have been confirmed by photoluminescence and PL decay life time measurement. No concentration quenching was observed even for higher concentration of the dopant Sm{sup 3+} ions. The CIE chromaticity color coordinate values were calculated and it is very much closer to the NTSC standards. All the results clearly indicate that self-activated K{sub 3}Y{sub 1−x}[VO{sub 4}]{sub 2} with the rare earth {sub x}Sm{sup 3+} activated phosphors show great potential as a phosphor material for near-UV based white LEDs.

  4. Phase coexistence in ferroelectric solid solutions: Formation of monoclinic phase with enhanced piezoelectricity

    Directory of Open Access Journals (Sweden)

    Xiaoyan Lu

    2016-10-01

    Full Text Available Phase morphology and corresponding piezoelectricity in ferroelectric solid solutions were studied by using a phenomenological theory with the consideration of phase coexistence. Results have shown that phases with similar energy potentials can coexist, thus induce interfacial stresses which lead to the formation of adaptive monoclinic phases. A new tetragonal-like monoclinic to rhombohedral-like monoclinic phase transition was predicted in a shear stress state. Enhanced piezoelectricity can be achieved by manipulating the stress state close to a critical stress field. Phase coexistence is universal in ferroelectric solid solutions and may provide a way to optimize ultra-fine structures and proper stress states to achieve ultrahigh piezoelectricity.

  5. Fluency over the monoclinic zirconia indentation

    International Nuclear Information System (INIS)

    Pereira, A.S.; Jornada, J.A.H. da

    1992-01-01

    It was investigated the environment and the time dependence of the Vickers microhardness of monoclinic zirconia single-crystals. The samples were kept at room temperature and the identifications were performed for different environments (air, toluene and water). An indentation creep process was observed for the samples indented is moist media, indicating for a water activated plastic relaxation mechanism. The possible influence of such effect in the fatigue and phase transformations mechanisms of zirconia based ceramics is discussed. (author)

  6. The monoclinic polymorph of dimethylarsinic acid

    Directory of Open Access Journals (Sweden)

    Richard Betz

    2011-08-01

    Full Text Available The title compound, C2H7AsO2 or [As(CH32O(OH], is an organic derivative of arsinic acid, and is also known by its trivial name cacodylic acid. In contrast to the first polymorph (triclinic, space group Poverline{1}, Z = 2, the current study revealed monoclinic symmetry (space group C2/c, Z = 8 for the second polymorph. The configuration of the tetrahedral molecule shows approximate Cs symmetry. Strong O—H...O hydrogen bonds connect the molecules to infinite zigzag chains along [010], which are further connected by weak intermolecular C—H...O contacts into a three-dimensional network.

  7. 2-(4-Fluorobenzylidenepropanedinitrile: monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Ahmed M. El-Agrody

    2013-04-01

    Full Text Available The title compound, C10H5FN2, is a monoclinic (P21/c polymorph of the previously reported triclinic (P-1 form [Antipin et al. (2003. J. Mol. Struct. 650, 1–20]. The 13 non-H atoms in the title polymorph are almost coplanar (r.m.s. deviation = 0.020 Å; a small twist between the fluorobenzene and dinitrile groups [C—C—C—C torsion angle = 175.49 (16°] is evident in the triclinic polymorph. In the crystal, C—H...N interactions lead to supramolecular layers parallel to (-101; these are connected by C—F...π interactions.

  8. In pursuit of the rhabdophane crystal structure: from the hydrated monoclinic LnPO{sub 4}.0.667H{sub 2}O to the hexagonal LnPO{sub 4} (Ln = Nd, Sm, Gd, Eu and Dy)

    Energy Technology Data Exchange (ETDEWEB)

    Mesbah, Adel, E-mail: adel.mesbah@cea.fr [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Clavier, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Elkaim, Erik [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Szenknect, Stéphanie; Dacheux, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France)

    2017-05-15

    The dehydration process of the hydrated rhabdophane LnPO{sub 4}.0.667H{sub 2}O (Ln = La to Dy) was thoroughly studied over the combination of in situ high resolution synchrotron powder diffraction and TGA experiments. In the case of SmPO{sub 4}.0.667H{sub 2}O (monoclinic, C2), a first dehydration step was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2) with Z =12 and a =17.6264(1) Å, b =6.9704(1) Å, c =12.1141(1) Å, β=133.74(1) °, V =1075.33(1) Å{sup 3}. In agreement with the TGA and dilatometry experiments, all the water molecules were evacuated above 220 °C yielding to the anhydrous form, which crystallizes in the hexagonal P3{sub 1}21 space group with a =7.0389(1) Å, c =6.3702(1) Å and V =273.34(1) Å{sup 3}. This study was extended to selected LnPO{sub 4}.0.667H{sub 2}O samples (Ln= Nd, Gd, Eu, Dy) and the obtained results confirmed the existence of two dehydration steps before the stabilization of the anhydrous form, with the transitory formation of LnPO{sub 4}.0.5H{sub 2}O. - Graphical abstract: The dehydration process of the rhabdophane SmPO{sub 4}.0.667H{sub 2}O was studied over combination of in situ high resolution synchrotron powder diffraction and TGA techniques, a first dehydration was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2). Then above 220 °C, the anhydrous form of the rhabdophane SmPO{sub 4} was stabilized and crystallizes in the hexagonal P3{sub 1}21 space group. - Highlights: • In situ synchrotron powder diffraction was carried out during the dehydration of the rhabdopahe LnPO{sub 4}.0.667H{sub 2}O. • The heat of the rhabdophane LnPO{sub 4}.0.667H{sub 2}O leads to LnPO{sub 4}.0.5H{sub 2}O then to anhydrous rhabdophane LnPO{sub 4}. • LnPO{sub 4}.0.5H{sub 2}O (monoclinic, C2) and LnPO{sub 4} (Hexagonal, P3{sub 1}21) were solved over the use of direct methods.

  9. Monoclinic mixed crystals of halogenomethanes CBr4-nCln (n = 0, ..., 4)

    International Nuclear Information System (INIS)

    Negrier, Philippe; Tamarit, Josep Ll.; Barrio, Maria; Pardo, Luis C.; Mondieig, Denise

    2007-01-01

    On the basis of the isostructural relationship between the low-temperature monoclinic (C2/c, Z = 32) phases of the halogenomethane CBr 4-n Cl n (n = 0, ..., 4), a set of mixed crystals has been analysed by means of high-resolution X-ray powder diffraction. It is shown that the monoclinic structure of pure and mixed crystals does not depend of the particularities of the dipolar (or dipole induced) interactions of the pure compound, neither on the composition of the mixed crystal, but on the relative content of the halogen atoms which controls the size of the molecule or the average molecule for the case of mixed crystals

  10. Crystalline and magnetic ordering in the monoclinic phase of the layered perovskite PAMC

    DEFF Research Database (Denmark)

    Harris, P.; Lebech, B.; Achiwa, N.

    1994-01-01

    A single-crystal elastic neutron scattering experiment between 4.2 and 115 K has been performed on the low-temperature monoclinic zeta phase of the layered perovskite bis(propylammonium) manganesetetrachloride (PAMC). The crystalline structure is commensurately modulated, with a modulation vector...

  11. Aqueous-Phase Acetic Acid Ketonization over Monoclinic Zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Qiuxia [Institute for Integrated Catalysis, Pacific Northwest; College; Lopez-Ruiz, Juan A. [Institute for Integrated Catalysis, Pacific Northwest; Cooper, Alan R. [Institute for Integrated Catalysis, Pacific Northwest; Wang, Jian-guo [College; Albrecht, Karl O. [Institute for Integrated Catalysis, Pacific Northwest; Mei, Donghai [Institute for Integrated Catalysis, Pacific Northwest

    2017-12-13

    The effect of aqueous phase on the acetic acid ketonization over monoclinic zirconia has been investigated using first-principles based density functional theory (DFT) calculations. To capture the aqueous phase chemistry over the solid zirconia catalyst surface, the aqueous phase is represented by 111 explicit water molecules with a liquid water density of 0.93 g/cm3 and the monoclinic zirconia is modeled by the most stable surface structure . The dynamic nature of aqueous phase/ interface was studied using ab initio molecular dynamics simulation, indicating that nearly half of the surface Zr sites are occupied by either adsorbed water molecules or hydroxyl groups at 550 K. DFT calculations show that the adsorption process of acetic acid from the liquid water phase to the surface is nearly thermodynamically neutral with a Gibbs free energy of -2.3 kJ/mol although the adsorption strength of acetic acid on the surface in aqueous phase is much stronger than in vapor phase. Therefore it is expected that the adsorption of acetic acid will dramatically affects aqueous phase ketonization reactivity over the monoclinic zirconia catalyst. Using the same ketonization mechanism via the β-keto acid intermediate, we have compared acetic acid ketonization to acetone in both vapor and aqueous phases. Our DFT calculation results show although the rate-determining step of the β-keto acid formation via the C-C coupling is not pronouncedly affected, the presence of liquid water molecules will dramatically affect dehydrogenation and hydrogenation steps via proton transfer mechanism. This work was financially supported by the United States Department of Energy (DOE)’s Bioenergy Technologies Office (BETO) and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle Memorial Institute. Computing time and advanced catalyst characterization use was granted by a user proposal at the William R. Wiley

  12. Insulating Structural Ceramics Program, Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, Mark J.; Tandon, Raj; Ott, Eric; Hind, Abi Akar; Long, Mike; Jensen, Robert; Wheat, Leonard; Cusac, Dave; Lin, H. T.; Wereszczak, Andrew A.; Ferber, Mattison K.; Lee, Sun Kun; Yoon, Hyung K.; Moreti, James; Park, Paul; Rockwood, Jill; Boyer, Carrie; Ragle, Christie; Balmer-Millar, Marilou; Aardahl, Chris; Habeger, Craig; Rappe, Ken; Tran, Diana; Koshkarian, Kent; Readey, Michael

    2005-11-22

    New materials and corresponding manufacturing processes are likely candidates for diesel engine components as society and customers demand lower emission engines without sacrificing power and fuel efficiency. Strategies for improving thermal efficiency directly compete with methodologies for reducing emissions, and so the technical challenge becomes an optimization of controlling parameters to achieve both goals. Approaches being considered to increase overall thermal efficiency are to insulate certain diesel engine components in the combustion chamber, thereby increasing the brake mean effective pressure ratings (BMEP). Achieving higher BMEP rating by insulating the combustion chamber, in turn, requires advances in material technologies for engine components such as pistons, port liners, valves, and cylinder heads. A series of characterization tests were performed to establish the material properties of ceramic powder. Mechanical chacterizations were also obtained from the selected materials as a function of temperature utilizing ASTM standards: fast fracture strength, fatique resistance, corrosion resistance, thermal shock, and fracture toughness. All ceramic materials examined showed excellent wear properties and resistance to the corrosive diesel engine environments. The study concluded that the ceramics examined did not meet all of the cylinder head insert structural design requirements. Therefore we do not recommend at this time their use for this application. The potential for increased stresses and temperatures in the hot section of the diesel engine combined with the highly corrosive combustion products and residues has driven the need for expanded materials capability for hot section engine components. Corrosion and strength requirements necessitate the examination of more advanced high temperture alloys. Alloy developments and the understanding of processing, structure, and properties of supperalloy materials have been driven, in large part, by the gas

  13. Evidence for photo-induced monoclinic metallic VO2 under high pressure

    International Nuclear Information System (INIS)

    Hsieh, Wen-Pin; Mao, Wendy L.; Trigo, Mariano; Reis, David A.; Andrea Artioli, Gianluca; Malavasi, Lorenzo

    2014-01-01

    We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M 1 )-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M 1 ) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions

  14. Evidence for photo-induced monoclinic metallic VO{sub 2} under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305 (United States); Trigo, Mariano [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Reis, David A. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Photon Science and Applied Physics, Stanford University, Stanford, California 94305 (United States); Andrea Artioli, Gianluca; Malavasi, Lorenzo [Dipartimento di Chimica, Sezione di Chimica Fisica, INSTM (UdR Pavia), Università di Pavia, Viale Taramelli 16, 27100 Pavia (Italy)

    2014-01-13

    We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M{sub 1})-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M{sub 1}) phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions.

  15. Critical Role of Monoclinic Polarization Rotation in High-Performance Perovskite Piezoelectric Materials.

    Science.gov (United States)

    Liu, Hui; Chen, Jun; Fan, Longlong; Ren, Yang; Pan, Zhao; Lalitha, K V; Rödel, Jürgen; Xing, Xianran

    2017-07-07

    High-performance piezoelectric materials constantly attract interest for both technological applications and fundamental research. The understanding of the origin of the high-performance piezoelectric property remains a challenge mainly due to the lack of direct experimental evidence. We perform in situ high-energy x-ray diffraction combined with 2D geometry scattering technology to reveal the underlying mechanism for the perovskite-type lead-based high-performance piezoelectric materials. The direct structural evidence reveals that the electric-field-driven continuous polarization rotation within the monoclinic plane plays a critical role to achieve the giant piezoelectric response. An intrinsic relationship between the crystal structure and piezoelectric performance in perovskite ferroelectrics has been established: A strong tendency of electric-field-driven polarization rotation generates peak piezoelectric performance and vice versa. Furthermore, the monoclinic M_{A} structure is the key feature to superior piezoelectric properties as compared to other structures such as monoclinic M_{B}, rhombohedral, and tetragonal. A high piezoelectric response originates from intrinsic lattice strain, but little from extrinsic domain switching. The present results will facilitate designing high-performance perovskite piezoelectric materials by enhancing the intrinsic lattice contribution with easy and continuous polarization rotation.

  16. Structural disorder and transport in ternary oxides with the pyrochlore structure. Final report; FINAL

    International Nuclear Information System (INIS)

    Tuller, Harry L.

    2001-01-01

    This research program has focused on the structure-electrical property relations in families of pyrochlore compounds which exhibit, on the one hand, controlled levels of structural disorder and on the other, controlled levels of ionic and electronic conductivities. Models have been developed to evaluate the often complex defect chemistry of these systems. Much progress has been made in extracting key thermodynamic and kinetic data. From a technological standpoint, novel solid electrolytes and compatible mixed conducting electrodes have been identified and the concept of the single phase monolithic fuel cell design has been demonstrated and patented. Related work on lanthanum gallate-based perovskites has shown even more promising results for use of such materials in the monolithic fuel cell structures. Recent work on the Bi(sub 3)Zn(sub 2)Sb(sub 3)O(sub 14) Pyrochlore, a phase found at grain boundaries in varistors, was also completed. This material was found to be a mixed ionic-electronic conductor with interesting implications for grain boundary equilibration kinetics in SnO-base varistor materials. Three of the most recent projects are summarized in this paper. The results of work on the perovskites are reported in recent publications

  17. Spectroscopic studies of dynamically compacted monoclinic ZrO2

    NARCIS (Netherlands)

    Maczka, M.; Lutz, E.T.G.; Verbeek, H.J.; Oskam, K.; Meijerink, A.; Hanuza, J.; Stuivinga, M.E.C.

    1999-01-01

    The properties of dynamically compacted monoclinic zirconia have been studied by X-ray powder diffraction, IR, Raman, EPR and luminescence spectroscopy. Compaction introduces a large number of defects into the sample, which leads to a broadening of the X-ray lines, and IR and Raman bands. Besides,

  18. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

    KAUST Repository

    Asayesh-Ardakani, Hasti

    2015-10-12

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  19. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO2 Nanowires.

    Science.gov (United States)

    Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M; Zhu, Yihan; Phillips, Patrick J; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke-Bin; Klie, Robert F; Banerjee, Sarbajit; Odegard, Gregory M; Shahbazian-Yassar, Reza

    2015-11-11

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO2) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO2 are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WxV1-xO2 nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122̅) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO2 structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  20. Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

    KAUST Repository

    Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M.; Zhu, Yihan; Phillips, Patrick J.; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke Bin; Klie, Robert F.; Banerjee, Sarbajit; Odegard, Gregory M.; Shahbazian-Yassar, Reza

    2015-01-01

    There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

  1. Growth of potassium niobate micro-hexagonal tablets with monoclinic phase and its excellent piezoelectric property

    Science.gov (United States)

    Chen, Zhong; Huang, Jingyun; Wang, Ye; Yang, Yefeng; Wu, Yongjun; Ye, Zhizhen

    2012-09-01

    Potassium niobate micro-hexagonal tablets were synthesized through hydrothermal reaction with KOH, H2O and Nb2O5 as source materials by using a polycrystalline Al2O3 as substrate. X-ray diffraction, Raman spectra and selected area electron diffraction analysis results indicated that the tablets exhibit monoclinic phase structure and are highly crystallized. Meanwhile, piezoelectric property of the micro-hexagonal tablets was investigated. The as-synthesized tablets exhibit excellent piezoactivities in the experiments, and an effective piezoelectric coefficient of around 80 pm/V was obtained. The tablets have huge potential applications in micro/nano-integrated piezoelectric and optical devices.

  2. Ab initio velocity-field curves in monoclinic β-Ga2O3

    Science.gov (United States)

    Ghosh, Krishnendu; Singisetti, Uttam

    2017-07-01

    We investigate the high-field transport in monoclinic β-Ga2O3 using a combination of ab initio calculations and full band Monte Carlo (FBMC) simulation. Scattering rate calculation and the final state selection in the FBMC simulation use complete wave-vector (both electron and phonon) and crystal direction dependent electron phonon interaction (EPI) elements. We propose and implement a semi-coarse version of the Wannier-Fourier interpolation method [Giustino et al., Phys. Rev. B 76, 165108 (2007)] for short-range non-polar optical phonon (EPI) elements in order to ease the computational requirement in FBMC simulation. During the interpolation of the EPI, the inverse Fourier sum over the real-space electronic grids is done on a coarse mesh while the unitary rotations are done on a fine mesh. This paper reports the high field transport in monoclinic β-Ga2O3 with deep insight into the contribution of electron-phonon interactions and velocity-field characteristics for electric fields ranging up to 450 kV/cm in different crystal directions. A peak velocity of 2 × 107 cm/s is estimated at an electric field of 200 kV/cm.

  3. TFTR Inner Support Structure final assembly and installation

    International Nuclear Information System (INIS)

    Rocco, R.E.; Brown, G.; Carglia, G.; Heitzenroeder, P.; Koenig, F.; Mookerjee, S.; Raugh, J.

    1983-01-01

    The Inner Support Structure (ISS) of the TFTR provides a specific level of restraint to the net centering force and overturning moment produced by the Toroidal Field (TF) coils and to the vertical forces produced by the Inner Poloidal Field (PF) coils. This is accomplished consistent with the need for four radial dielectric breaks running the entire length of the ISS to prevent eddy current loops. A brief description of the major components, method of manufacture and material selection of the ISS and PF coils is presented. Particular attention is given to the integration of the PF coils and the ISS components into the total assembly and the installation of strain gauges and crack monitors on the ISS. The requirements of no gaps at the interfaces of the ISS teeth at all three horizontal planes is discussed. The problem encountered with achieving the no gap requirement and the successful resolution of this problem, including its impact on installation of the ISS, is also discussed. The installation of the ISS, including setting in position, preloading with TF coil clips, and final tensioning of the tension bars is discussed. A brief description of the lower and upper lead stem splicing operation is presented. Subsequent to the final assembly, electrical tests were performed prior to and after installation on the TFTR machine. An overview of the tests and their results is presented

  4. Room Temperature Monoclinic Phase in BaTiO3 Single Crystals

    Science.gov (United States)

    Denev, Sava; Kumar, Amit; Barnes, Andrew; Vlahos, Eftihia; Shepard, Gabriella; Gopalan, Venkatraman

    2010-03-01

    BaTiO3 is a well studied ferroelectric material for the last half century. It is well known to show phase transitions to tetragonal, orthorhombic and rhombohedral phases upon cooling. Yet, some old and some recent studies have argued that all these phases co-exist with a second phase with monoclinic distortion. Using optical second harmonic generation (SHG) at room temperature we directly present evidence for such monoclininc phase co-existing with tetragonal phase at room temperature. We observe domains with the expected tetragonal symmetry exhibiting 90^o and 180^o domain walls. However, at points of higher stress at the tips of the interpenetrating tetragonal domains we observe a well pronounced metastable ``staircase pattern'' with a micron-scale fine structure. Polarization studies show that this phase can be explained only by monoclinic symmetry. This phase is very sensitive to external perturbations such as temperature and fields, hence stabilizing this phase at room temperature could lead to large properties' tunability.

  5. Mechanism of the monoclinic-to-tetragonal phase transition induced in zirconia and hafnia by swift heavy ions

    International Nuclear Information System (INIS)

    Benyagoub, Abdenacer

    2005-01-01

    Recent results demonstrated that defect formation or amorphization are not the only structural changes induced by swift heavy ions in crystalline materials and that under certain circumstances crystalline-to-crystalline phase transitions can also occur. For instance, it was found that both zirconia and hafnia transform from the monoclinic to the tetragonal phase with a kinetics involving a double ion impact process. In order to understand the origin of this ion-beam induced phase transition, the behavior of these twin oxides was analyzed and compared. In fact, the likeness of these materials offered the unique opportunity to impose drastic constraints on the possible models proposed to explain the creation of atomic displacements in the wake of swift heavy ions. This comparison clearly suggests that the thermal spike is the most appropriate process which governs the transition from the monoclinic to the tetragonal phase in zirconia and hafnia

  6. Hydroxyapatite: Vibrational spectra and monoclinic to hexagonal phase transition

    Science.gov (United States)

    Slepko, Alexander; Demkov, Alexander A.

    2015-02-01

    Fundamental studies of biomaterials are necessary to deepen our understanding of their degradation and to develop cure for related illnesses. Biomineral hydroxyapatite Ca10(PO4)6(OH)2 is the main mineral constituent of mammal bone, and its synthetic analogues are used in biomedical applications. The mineral can be found in either hexagonal or monoclinic form. The transformation between these two phases is poorly understood, but knowing its mechanism may be critical to reversing processes in bone related to aging. Using density functional theory, we investigate the mechanisms of the phase transformation and estimate the transition temperature to be 680 K in fair agreement with the experimental temperature of 470 K. We also report the heat capacity of hydroxyapatite and a peculiarity in its phonon dispersion that might allow for non-destructive measurements of the crystal composition with applications in preventive medical screening for bone mineral loss.

  7. Infrared studies of the monoclinic-tetragonal phase transition in Pb(Zr,Ti)O3 ceramics

    International Nuclear Information System (INIS)

    Guarany, C A; Pelaio, L H Z; Araujo, E B; Yukimitu, K; Moraes, J C S; Eiras, J A

    2003-01-01

    Recently, the observation of a new monoclinic phase in the PbZr 1-x Ti x O 3 (PZT) system in the vicinity of the morphotropic phase boundary was reported. Investigations of this new phase were reported using different techniques such as high-resolution synchrotron x-ray powder diffraction and Raman spectroscopy. In this work, the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics was studied using infrared spectroscopy between 1000 and 400 cm -1 . The four possible ν 1 -stretching modes (Ti-O and Zr-O stretch) in the BO 6 octahedron in the ABO 3 structure of PZT in this region were monitored as a function of temperature. The lower-frequency mode ν 1 -(Zr-O) remains practically unaltered, while both intermediate ν 1 -(Ti-O) modes decrease linearly as temperature increases from 89 to 263 K. In contrast, the higher-frequency ν 1 -(Ti-O) and ν 1 -(Zr-O) modes present anomalous behaviour around 178 K. The singularity observed at this mode was associated with the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics

  8. Ceramic fiber-reinforced monoclinic celsian phase glass-ceramic matrix composite material

    Science.gov (United States)

    Bansal, Narottam P. (Inventor); Dicarlo, James A. (Inventor)

    1994-01-01

    A hyridopolysilazane-derived ceramic fiber reinforced monoclinic celsian phase barium aluminum silicate glass-ceramic matrix composite material is prepared by ball-milling an aqueous slurry of BAS glass powder and fine monoclinic celsian seeds. The fibers improve the mechanical strength and fracture toughness and with the matrix provide superior dielectric properties.

  9. Reflection of P and SV waves at the free surface of a monoclinic ...

    Indian Academy of Sciences (India)

    R.Narasimhan(krishtel emaging)1461 1996 Oct 15 13:05:22

    The propagation of plane waves in an anisotropic elastic medium possessing monoclinic symmetry is discussed. The expressions for ... Keywords. Anisotropic medium; elastic waves; monoclinic half-space; reflection coefficients. Proc. Indian Acad. Sci. ...... In contrast, for C < 0, the angle of reflec- tion is less than the angle of ...

  10. Dielectric function and double absorption onset of monoclinic Cu2SnS3

    DEFF Research Database (Denmark)

    Crovetto, Andrea; Chen, Rongzhen; Ettlinger, Rebecca Bolt

    2016-01-01

    In this work, we determine experimentally the dielectric function of monoclinic Cu2SnS3 (CTS) by spectroscopic ellipsometry from 0.7 to 5.9 eV. An experimental approach is proposed to overcome the challenges of extracting the dielectric function of Cu2SnS3 when grown on a glass/Mo substrate...... secondary phases, is not needed to explain such an absorption spectrum. Finally, we show that the absorption coefficient of CTS is particularly large in the near-band gap spectral region when compared to similar photovoltaic materials....

  11. Photo-, thermo- and optically stimulated luminescence of monoclinic zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Kiisk, Valter, E-mail: valter.kiisk@ut.ee [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Puust, Laurits; Utt, Kathriin; Maaroos, Aarne; Mändar, Hugo [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Viviani, Erica; Piccinelli, Fabio [Department of Biotechnology, University of Verona, Strada Le Grazie 15, 37134 Verona (Italy); Saar, Rando; Joost, Urmas; Sildos, Ilmo [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia)

    2016-06-15

    We carried out a careful photoluminescence (PL) and thermoluminescence (TL) characterization of nominally pure monoclinic ZrO{sub 2} nanopowders subject to oxidative vs reductive annealing (up to 1450 °C). The two kinds of studied zirconia (sol-gel-prepared vs commercial powder) exhibited virtually identical 490 nm PL emission band and 280 nm PL excitation band with slight, but clearly detectable variations in the spectral shape. The TL glow peaks, recorded over the temperature range −100 to 300 °C, showed an interplay depending on the type and treatment of sample. There is a strong evidence that the −35 and 205 °C glow peaks are due to oxygen vacancies whereas the 5 °C glow peak may relate to oxygen interstitials and the 110 °C glow peak to surface defects. Although a number of distinct glow peaks emerge, the material still seems to contain a quasi-continuous distribution of trap depths. In comparison to TL, we also demonstrate effective optically stimulated luminescence (OSL) from this polymorph of ZrO{sub 2} under red and NIR illumination at ~1 W/cm{sup 2}. All traps responsible for the principal TL peaks were also found to be OSL-active, which widens the applied importance of the material.

  12. Applications in soil-structure interactions. Final report, June 1979

    International Nuclear Information System (INIS)

    Jhaveri, D.P.

    1979-01-01

    Complex phenomenon of soil-structure interaction was assessed. Relationships between the characteristics of the earthquake ground motions, the local soil and geologic conditions, and the response of the structures to the ground motions were studied. (I) The use of the explicit finite-difference method to study linear elastic soil-structure interaction is described. A linear two-dimensional study of different conditions that influence the dynamic compliance and scattering properties of foundations is presented. (II) The FLUSH computer code was used to compute the soil-structure interaction during SIMQUAKE 1B, an experimental underground blast excitation of a 1/12-scale model of a nuclear containment structure. Evaluation was performed using transient excitation, applied to a finite-difference grid. Dynamic foundation properties were studied. Results indicate that the orientation and location of the source relative to the site and the wave environment at the site may be important parameters to be considered. Differences between the computed and experimental recorded responses are indicated, and reasons for the discrepancy are suggested. (III) A case study that examined structural and ground response data tabulated and catalogued from tests at the Nevada Test Site for its applicability to the soil-structure interaction questions of interest is presented. Description, methods, and evaluation of data on soil-structure interaction from forced vibration tests are presented. A two-dimensional finite-difference grid representing a relatively rigid structure resting on uniform ground was analyzed and monitored. Fourier spectra of monitored time histories were also evaluated and are presented. Results show clear evidence of soil-structure interaction and significant agreement with theory. 128 figures, 18 tables

  13. Stability of Bulk Metallic Glass Structure. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Jain, H.; Williams, D. B.

    2003-06-01

    The fundamental origins of the stability of the (Pd-Ni){sub 80}P{sub 20} bulk metallic glasses (BMGs), a prototype for a whole class of BMG formers, were explored. While much of the properties of their BMGs have been characterized, their glass-stability have not been explained in terms of the atomic and electronic structure. The local structure around all three constituent atoms was obtained, in a complementary way, using extended X-ray absorption fine structure (EXAFS), to probe the nearest neighbor environment of the metals, and extended energy loss fine structure (EXELFS), to investigate the environment around P. The occupied electronic structure was investigated using X-ray photoelectron spectroscopy (XPS). The (Pd-Ni){sub 80}P{sub 20} BMGs receive their stability from cumulative, and interrelated, effects of both atomic and electronic origin. The stability of the (Pd-Ni){sub 80}P{sub 20} BMGs can be explained in terms of the stability of Pd{sub 60}Ni{sub 20}P{sub 20} and Pd{sub 30}Ni{sub 50}P{sub 20}, glasses at the end of BMG formation. The atomic structure in these alloys is very similar to those of the binary phosphide crystals near x=0 and x=80, which are trigonal prisms of Pd or Ni atoms surrounding P atoms. Such structures are known to exist in dense, randomly-packed systems. The structure of the best glass former in this series, Pd{sub 40}Ni{sub 40}P{sub 20} is further described by a weighted average of those of Pd{sub 30}Ni{sub 50}P{sub 20} and Pd{sub 60}Ni{sub 20}P{sub 20}. Bonding states present only in the ternary alloys were found and point to a further stabilization of the system through a negative heat of mixing between Pd and Ni atoms. The Nagel and Tauc criterion, correlating a decrease in the density of states at the Fermi level with an increase in the glass stability, was consistent with greater stability of the Pd{sub x}Ni{sub 80-x}P{sub 20} glasses with respect to the binary alloys of P. A valence electron concentration of 1.8 e/a, which

  14. In situ TEM observation of the growth and decomposition of monoclinic W18O49 nanowires

    International Nuclear Information System (INIS)

    Chen, C L; Mori, H

    2009-01-01

    The growth of monoclinic W 18 O 49 nanowires by heat treatment of a tungsten filament at ∼873 K and the decomposition of these nanowires under 200 keV electron irradiation at ∼1023 K have been investigated using in situ transmission electron microscopy (TEM). In situ TEM observation of the growth confirmed the vapor-solid growth mechanism of the monoclinic W 18 O 49 nanowires. In situ irradiation experiments revealed the formation of metallic bcc tungsten from monoclinic W 18 O 49 nanowires under 200 keV electron irradiation.

  15. First principles study of LiAlO2: new dense monoclinic phase under high pressure

    Science.gov (United States)

    Liu, Guangtao; Liu, Hanyu

    2018-03-01

    In this work, we have systematically explored the crystal structures of LiAlO2 at high pressures using crystal structure prediction method in combination with the density functional theory calculations. Besides the reported α, β, γ, δ and ɛ-phases, here we propose a new monoclinic ζ-LiAlO2 (C2/m) structure, which becomes thermodynamically and dynamically stable above 27 GPa. It is found that the cation coordination number increases from 4 to 6 under compression. Consisting of the compact {LiO6} and {AlO6} octahedrons, the newly-discovered ζ-phase possesses a very high density. Further electronic calculations show that LiAlO2 is still an insulator up to 60 GPa, and its bandgap increases upon compression. The present study advances our understanding on the crystal structures and high-pressure phase transitions of LiAlO2 that may trigger applications in multiple areas of industry and provoke more related basic science research.

  16. Annual Report 2000. Chemical Structure and Dynamics; FINAL

    International Nuclear Information System (INIS)

    Colson, Steve D; McDowell, Rod S

    2001-01-01

    This annual report describes the research and accomplishments of the Chemical Structure and Dynamics Program in the year 2000, one of six research programs at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) - a multidisciplinary, national scientific user facility and research organization. The Chemical Structure and Dynamics (CS and D) program is meeting the need for a fundamental, molecular-level understanding by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes relevant to environmental chemistry; and (3) developing state-of-the-art research and analytical methods for characterizing complex materials of the types found in natural and contaminated systems

  17. Final Technical Report: Electronic Structure Workshop (ES13)

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shiwei [College of William and Mary, Williamsburg, VA (United States)

    2015-02-26

    The 25th Annual Workshop on Recent Developments in Electronic Structure Methods (ES2013) was successfully held at the College of William & Mary in Williamsburg VA on June 11-14, 2013. The workshop website is at http://es13.wm.edu/ , which contains updated information on the workshop and a permanent archive of the scientific contents. DOE's continued support has been instrumental to the success of the workshop.

  18. Atomic structure of highly-charged ions. Final report

    International Nuclear Information System (INIS)

    Livingston, A. Eugene

    2002-01-01

    Atomic properties of multiply charged ions have been investigated using excitation of energetic heavy ion beams. Spectroscopy of excited atomic transitions has been applied from the visible to the extreme ultraviolet wavelength regions to provide accurate atomic structure and transition rate data in selected highly ionized atoms. High-resolution position-sensitive photon detection has been introduced for measurements in the ultraviolet region. The detailed structures of Rydberg states in highly charged beryllium-like ions have been measured as a test of long-range electron-ion interactions. The measurements are supported by multiconfiguration Dirac-Fock calculations and by many-body perturbation theory. The high-angular-momentum Rydberg transitions may be used to establish reference wavelengths and improve the accuracy of ionization energies in highly charged systems. Precision wavelength measurements in highly charged few-electron ions have been performed to test the most accurate relativistic atomic structure calculations for prominent low-lying excited states. Lifetime measurements for allowed and forbidden transitions in highly charged few-electron ions have been made to test theoretical transition matrix elements for simple atomic systems. Precision lifetime measurements in laser-excited alkali atoms have been initiated to establish the accuracy of relativistic atomic many-body theory in many-electron systems

  19. Nanoscale monoclinic domains in epitaxial SrRuO3 thin films deposited by pulsed laser deposition

    Science.gov (United States)

    Ghica, C.; Negrea, R. F.; Nistor, L. C.; Chirila, C. F.; Pintilie, L.

    2014-07-01

    In this paper, we analyze the structural distortions observed by transmission electron microscopy in thin epitaxial SrRuO3 layers used as bottom electrodes in multiferroic coatings onto SrTiO3 substrates for future multiferroic devices. Regardless of the nature and architecture of the multilayer oxides deposited on the top of the SrRuO3 thin films, selected area electron diffraction patterns systematically revealed the presence of faint diffraction spots appearing in forbidden positions for the SrRuO3 orthorhombic structure. High-resolution transmission electron microscopy (HRTEM) combined with Geometric Phase Analysis (GPA) evidenced the origin of these forbidden diffraction spots in the presence of structurally disordered nanometric domains in the SrRuO3 bottom layers, resulting from a strain-driven phase transformation. The local high compressive strain (-4% ÷ -5%) measured by GPA in the HRTEM images induces a local orthorhombic to monoclinic phase transition by a cooperative rotation of the RuO6 octahedra. A further confirmation of the origin of the forbidden diffraction spots comes from the simulated diffraction patterns obtained from a monoclinic disordered SrRuO3 structure.

  20. Investigation of lunar crustal structure and isostasy. Final technical report

    International Nuclear Information System (INIS)

    Thurber, C.H.

    1987-07-01

    The lunar mascon basins have strongly free air gravity anomalies, generally exceeding 100 milligals at an elevation of 100 km. The source of the anomalies is a combination of mantle uplift beneath the impact basins and subsequent infilling by high-density mare basalts. The relative contribution of these two components is still somewhat uncertain, although it is generally accepted that the amount of mantle uplift greatly exceeds the thickness of the basalts. Extensive studies have been carried out of the crustal structure of mare basins, based on gravity data, and their tectonic evolution, based on compressive and extensional tectonic features. The present study endeavored to develop a unified, self-consistent model of the lunar crust and lithosphere incorporating both gravity and tectonic constraints

  1. Lifting the geometric frustration through a monoclinic distortion in “114” YBaFe4O7.0: Magnetism and transport

    International Nuclear Information System (INIS)

    Duffort, V.; Sarkar, T.; Caignaert, V.; Pralong, V.; Raveau, B.; Avdeev, M.; Cervellino, A.; Waerenborgh, J.C.; Tsipis, E.V.

    2013-01-01

    The possibility to lift the geometric frustration in the “114” stoichiomeric tetragonal oxide YBaFe 4 O 7.0 by decreasing the temperature has been investigated using neutron and synchrotron powder diffraction techniques. Besides the structural transition from tetragonal to monoclinic symmetry that appears at T S =180 K, a magnetic transition is observed below T N =95 K. The latter corresponds to a lifting of the 3D geometric frustration toward an antiferromagnetic long range ordering, never observed to date in a cubic based “114’” oxide. The magnetic structure, characterized by the propagation vector k 1 =(0,0,½), shows that one iron Fe2 exhibits a larger magnetic moment than the three others, suggesting a possible charge ordering according to the formula YBaFe 3+ Fe 3 2+ O 7.0 . The magnetic M(T) and χ′(T) curves, in agreement with neutron data, confirm the structural and magnetic transitions and evidence the coexistence of residual magnetic frustration. Moreover, the transport measurements show a resistive transition from a thermally activated conduction mechanism to a variable range hopping mechanism at T S =180 K, with a significant increase of the dependence of the resistivity vs. temperature. Mössbauer spectroscopy clearly evidences a change in the electronic configuration of the iron framework at the structural transition as well as coexistence of several oxidation states. The role of barium underbonding in these transitions is discussed. - Graphical abstract: Atomic displacements at the tetragonal-monoclinic transition in YBaFe 4 O 7 . Display Omitted - Highlights: • The structural and magnetic phase transitions of YBaFe 4 O 7 were studied below room temperature. • The tetragonal to monoclinic transition, characterized by NPD and SXRD, was studied using mode crystallography approach. • Monoclinic distortion allows the lifting of the geometrical frustration on the iron sublattice, leading to AF order at T=95 K

  2. Neutron powder investigation of the tetragonal to monoclinic phase transformation in undoped zirconia

    International Nuclear Information System (INIS)

    Boysen, H.; Frey, F.

    1991-01-01

    The tetragonal (t) to monoclinic (m) transformation in pure ZrO 2 was investigated by neutron powder diffraction at temperatures between 1900 K and room temperature. The results of a Rietveld analysis are compared with a previous investigation of the m → t transformation. The t → m transformation takes place near 1200 K (implaying a hysteresis of 300 K) and in a much smaller interval (about 150 K compared with about 600 K in the m → t case). There are no indications of a two-stage process as found for the m → t transformation. The structural parameters of the m phase depend only on temperature while those of the t phase differ at the same temperatures for the forward and reverse transformation. The temperature dependence of the lattice constants suggests an orientational relationship a t parallela m * and c t parallelb m . There are no macrostrains whereas the overall microstrain behaviour is similar in both cases, viz. the large microstrains present in both phases are released within the transformation regime. An analysis of temperature factors and diffuse background suggest dynamical disorder in the t phase and static disorder in the m phase. (orig.)

  3. Determination of Stress Coefficient Terms in Cracked Solids for Monoclinic Materials with Plane Symmetry at x3 = 0

    Science.gov (United States)

    Yuan, F. G.

    1998-01-01

    Determination of all the coefficients in the crack tip field expansion for monoclinic materials under two-dimensional deformation is presented in this report. For monoclinic materials with a plane of material symmetry at x(sub 3) = 0, the in-plane deformation is decoupled from the anti-plane deformation. In the case of in-plane deformation, utilizing conservation laws of elasticity and Betti's reciprocal theorem, together with selected auxiliary fields, T-stress and third-order stress coefficients near the crack tip are evaluated first from path-independent line integrals. To determine the T-stress terms using the J-integral and Betti's reciprocal work theorem, auxiliary fields under a concentrated force and moment acting at the crack tip are used respectively. Through the use of Stroh formalism in anisotropic elasticity, analytical expressions for all the coefficients including the stress intensity factors are derived in a compact form that has surprisingly simple structure in terms of the Barnett-Lothe tensors, L. The solution forms for degenerated materials, orthotropic, and isotropic materials are presented.

  4. Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β -Ga2O3

    Science.gov (United States)

    Mock, Alyssa; Korlacki, Rafał; Briley, Chad; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

    2017-12-01

    We employ an eigenpolarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic β -Ga2O3 yielding a comprehensive analysis of generalized ellipsometry data obtained from 0.75-9 eV. The eigenpolarization model permits complete description of the dielectric response. We obtain, for single-electron and excitonic band-to-band transitions, anisotropic critical point model parameters including their polarization vectors within the monoclinic lattice. We compare our experimental analysis with results from density functional theory calculations performed using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional. We present and discuss the order of the fundamental direct band-to-band transitions and their polarization selection rules, the electron and hole effective mass parameters for the three lowest band-to-band transitions, and their excitonic contributions. We find that the effective masses for holes are highly anisotropic and correlate with the selection rules for the fundamental band-to-band transitions. The observed transitions are polarized close to the direction of the lowest hole effective mass for the valence band participating in the transition.

  5. Study of the cubic - to - monoclinic transformation in magnesia partially stabilized zirconia

    International Nuclear Information System (INIS)

    Muccillo, R.

    1988-01-01

    The transformation of the cubic phase to the stable monoclinic phase in ZrO 2 : 3%MgO quenched from 1450 0 C to RT has been studied by X-ray diffractometry in order to explain the thermal hysteresis in the electrical conductivity. The monoclinic-to-cubic ratio has been measured for samples annealed in the 500 0 C-1000 0 C temperature range. The results show that the decrease in the cubic phase content is the main responsible for the thermal hysteresis in the electrical conductivity of the magnesia partially stabilized zirconia solid electrolytes. (author) [pt

  6. Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages. Final Report. Volume II, Sentence Structure.

    Science.gov (United States)

    Longacre, Robert E.

    Volume II of "Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages" begins with an explanation of certain assumptions and postulates regarding sentence structure. A detailed treatment of systems of sentence structure and the parameters of such systems follows. Data in the various indigenous languages are…

  7. Evidence for existence of functional monoclinic phase in sodium niobate based solid solution by powder neutron diffraction

    Science.gov (United States)

    Mishra, S. K.; Jauhari, Mrinal; Mittal, R.; Krishna, P. S. R.; Reddy, V. R.; Chaplot, S. L.

    2018-04-01

    We have carried out systematic temperature-dependent neutron diffraction measurements in conjunction with dielectric spectroscopy from 6 to 300 K for sodium niobate based compounds (1-x) NaNbO3-xBaTiO3 (NNBTx). The dielectric constant is measured as a function of both temperature and frequency. It shows an anomaly at different temperatures in cooling and heating cycles and exhibits a large thermal hysteresis of ˜150 K for the composition x = 0.03. The dielectric constant is found to be dispersive in nature and suggests a relaxor ferroelectric behavior. In order to explore structural changes as a function of temperature, we analyzed the powder neutron diffraction data for the compositions x = 0.03 and 0.05. Drastic changes are observed in the powder profiles near 2θ ˜ 30.6°, 32.1°, and 34.6° in the diffraction pattern below 200 K during cooling and above 190 K in heating cycles, respectively. The disappearance of superlattice reflection and splitting in main perovskite peaks provide a signature for structural phase transition. We observed stabilization of a monoclinic phase (Cc) at low temperature. This monoclinic phase is believed to provide a flexible polarization rotation and considered to be directly linked to the high performance piezoelectricity in materials. The thermal hysteresis for composition x = 0.03 is larger than that for x = 0.05. This suggests that the addition of BaTiO3 to NaNbO3 suppresses the thermal hysteresis. It is also observed that the structural phase transition temperature decreases upon increasing the dopant concentration.

  8. Monoclinic BiVO{sub 4} micro-/nanostructures: Microwave and ultrasonic wave combined synthesis and their visible-light photocatalytic activities

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yafang; Li, Guangfang; Yang, Xiaohui; Yang, Hao; Lu, Zhong [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Chen, Rong, E-mail: rchenhku@hotmail.com [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Engineering Research Center of Nano-Geomaterials of Ministry of Education, China University of Geosciences, Lumo Road, Wuhan 430074 (China)

    2013-02-25

    Graphical abstract: Monoclinic BiVO{sub 4} with different sizes and morphologies were synthesized by a facile microwave and ultrasonic wave combined technique for the first time and exhibited different optical properties and visible-light-driven photocatalytic efficiency. Highlights: Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures were prepared by microwave and ultrasonic wave combined method. Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures could be modulated by varying the solvent and pH value. Black-Right-Pointing-Pointer Different BiVO{sub 4} nanostructures exhibited different photocatalytic activities. Black-Right-Pointing-Pointer The photocatalytic performance was influenced by the band gap, phase and size. - Abstract: Monoclinic bismuth vanadate (m-BiVO{sub 4}) micro-/nanostructures with different sizes and morphologies were successfully prepared via a facile and rapid microwave and ultrasonic wave combined technique. The obtained BiVO{sub 4} products were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and UV-vis diffuse reflection spectroscopy (DRS). It was found that the solvent and pH value had a significant influence on morphology, size and crystalline structure of the product. Nut-like, potato-like and broccoli-like monoclinic BiVO{sub 4} were fabricated in different solvents. The crystal phase could be modulated by varying the pH value of reaction system. The photocatalytic activities of the products were also evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The result revealed that the photocatalytic activities of BiVO{sub 4} nanostructures were closely related to the crystalline phase, band gap and particle size. Monoclinic BiVO{sub 4} nanoparticles with small crystal size and large band gap exhibited remarkable photocatalytic performance.

  9. Monoclinic BiVO4 micro-/nanostructures: Microwave and ultrasonic wave combined synthesis and their visible-light photocatalytic activities

    International Nuclear Information System (INIS)

    Zhang, Yafang; Li, Guangfang; Yang, Xiaohui; Yang, Hao; Lu, Zhong; Chen, Rong

    2013-01-01

    Graphical abstract: Monoclinic BiVO 4 with different sizes and morphologies were synthesized by a facile microwave and ultrasonic wave combined technique for the first time and exhibited different optical properties and visible-light-driven photocatalytic efficiency. Highlights: ► BiVO 4 nanostructures were prepared by microwave and ultrasonic wave combined method. ► BiVO 4 nanostructures could be modulated by varying the solvent and pH value. ► Different BiVO 4 nanostructures exhibited different photocatalytic activities. ► The photocatalytic performance was influenced by the band gap, phase and size. - Abstract: Monoclinic bismuth vanadate (m-BiVO 4 ) micro-/nanostructures with different sizes and morphologies were successfully prepared via a facile and rapid microwave and ultrasonic wave combined technique. The obtained BiVO 4 products were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and UV–vis diffuse reflection spectroscopy (DRS). It was found that the solvent and pH value had a significant influence on morphology, size and crystalline structure of the product. Nut-like, potato-like and broccoli-like monoclinic BiVO 4 were fabricated in different solvents. The crystal phase could be modulated by varying the pH value of reaction system. The photocatalytic activities of the products were also evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The result revealed that the photocatalytic activities of BiVO 4 nanostructures were closely related to the crystalline phase, band gap and particle size. Monoclinic BiVO 4 nanoparticles with small crystal size and large band gap exhibited remarkable photocatalytic performance.

  10. The coercive force of fine particles of monoclinic pyrrhotite (Fe7S8 ...

    African Journals Online (AJOL)

    The temperature dependence of coercive force (Hc) between 77 K and 600 K has been investigated for fine particles of monoclinic pyrrhotite (Fe7S8) of < 1 mm and 1- 30 mm particle sizes. The study has shown that Hc is strongly dependent on temperature, as temperature rises above room temperature (293 K) to near the ...

  11. Reflection of P and SV waves at the free surface of a monoclinic ...

    Indian Academy of Sciences (India)

    The propagation of plane waves in an anisotropic elastic medium possessing monoclinic symmetry is discussed. The expressions for the phase velocity of qP and qSV waves propagating in the plane of elastic symmetry are obtained in terms of the direction cosines of the propagation vector. It is shown that, in general, ...

  12. Possible bicollinear nematic state with monoclinic lattice distortions in iron telluride compounds

    Energy Technology Data Exchange (ETDEWEB)

    Bishop, Christopher B. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Herbrych, Jacek W. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Dagotto, Elbio R. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Moreo, Adriana [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2017-07-15

    Here, iron telluride (FeTe) is known to display bicollinear magnetic order at low temperatures together with a monoclinic lattice distortion. Because the bicollinear order can involve two different wave vectors (π/2,π/2) and (π/2,–π/2), symmetry considerations allow for the possible stabilization of a nematic state with short-range bicollinear order coupled to monoclinic lattice distortions at a TS higher than the temperature TN where long-range bicollinear order fully develops. As a concrete example, the three-orbital spin-fermion model for iron telluride is studied with an additional coupling ˜λ12 between the monoclinic lattice strain and an orbital-nematic order parameter with B2g symmetry. Monte Carlo simulations show that with increasing ˜λ12 the first-order transition characteristic of FeTe splits and bicollinear nematicity is stabilized in a (narrow) temperature range. In this new regime, the lattice is monoclinically distorted and short-range spin and orbital order breaks rotational invariance. A discussion of possible realizations of this exotic state is provided.

  13. Static deformation of two welded monoclinic elastic half-spaces due ...

    Indian Academy of Sciences (India)

    M. Senthilkumar (Newgen Imaging) 1461 1996 Oct 15 13:05:22

    Static deformation of two monoclinic elastic half-spaces in welded contact due to a long inclined strike-slip fault situated in one of the half-spaces is studied analytically and numerically. Closed- form algebraic expressions for the displacement at any point of the medium are obtained. The variation of the displacement at the ...

  14. Charge structure of the hadronic final state in deep-inelastic muon-nucleon scattering

    International Nuclear Information System (INIS)

    Arneodo, M.; Ferrero, M.I.; Peroni, C.; Beaufays, J.; Jacholkowska, A.; Kellner, G.; Osborne, A.M.; Bee, C.P.; Bird, I.; Coughlan, J.; Sloan, T.; Braun, H.; Brueck, H.; Drees, J.; Edwards, A.; Krueger, J.; Montgomery, H.E.; Peschel, H.; Pietrzyk, U.; Poetsch, M.; Schneider, A.; Combley, F.; Foster, J.; Whalley, M.; Wheeler, S.; Dreyer, T.; Ernst, T.; Haas, J.; Kabuss, E.M.; Landgraf, U.; Mohr, W.; Rith, K.; Schlagboehmer, A.; Schroeder, T.; Stier, H.E.; Wallucks, W.; Figiel, J.; Gajewski, J.; Janata, F.; Poensgen, B.; Schiemann, H.; Studt, M.; Torre, A. de la; Geddes, N.; Johnson, A.S.; Loken, J.; Long, K.; Renton, P.; Taylor, G.N.; Williams, W.S.C.; Grard, F.; Windmolders, R.

    1988-01-01

    The general charge properties of the hadronic final state produced in μ + p and μ + d interactions at 280 GeV are investigated. Quark charge retention and local charge compensation is observed. The ratio F 2 n /F 2 p of the neutron to proton structure function is derived from the measurement of the average hadronic charge in μd interactions. (orig.)

  15. Temperature dependent emission characteristics of monoclinic YBO{sub 3}: Eu{sup 3+}/Tb{sup 3+} phosphor

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Suchinder K., E-mail: suchindersharma@gmail.com [AMO-Physics Division, Physical Research Laboratory, Navrangpura, Ahmedabad 380009 (India); Malik, M. Manzar [Department of Physics, Maulana Azad National Institute of Technology (MANIT), Bhopal (India)

    2016-05-15

    YBO{sub 3}:Eu{sup 3+}/Tb{sup 3+} phosphor samples synthesized by modified combustion method are studied in the present work using powder X-ray diffraction, UV–visible absorption spectroscopy, X-ray excited luminescence spectroscopy and optical parametric oscillator (OPO) based laser excited emission spectroscopy. The temperature dependence of luminescence emission is also studied. The structural analysis suggests that the samples possess monoclinic structure with C2/c space group. The emission maximum was excitation wavelength dependent and prominent emission was observed at 593 nm (241 nm excitation) and 613 nm (300 nm excitation) for YBO{sub 3}:Eu{sup 3+} samples. The prominent magnetic/ electric (593/613 nm) dipole-moment allowed transitions are attributed to the presence of Eu{sup 3+} at different sites. For YBO{sub 3}:Tb{sup 3+} phosphor, 543 nm emission was prominent and had no impact of the cite symmetry. The increase in PL intensity in Eu{sup 3+} doped samples above 225 K is associated with the carrier mobility. An energy level scheme showing the positions of the 4f and 5d energy levels of all divalent and trivalent lanthanide ions relative to the valence and conduction band of the YBO{sub 3} has been constructed opening the possibility of using YBO{sub 3} for other interesting applications. - Highlights: • Synthesis of YBO{sub 3} by modified combustion method using glycine as fuel. • Crystallization in monoclinic phase (rarely investigated). • Eu and Tb doping and investigation of temperature dependent PL. • VRBE diagram generated in YBO{sub 3} to develop new optical materials.

  16. Characterization of a Diamond Ground Y-TZP and Reversion of the Tetragonal to Monoclinic Transformation.

    Science.gov (United States)

    Candido, L M; Fais, Lmg; Ferreira, E B; Antonio, S G; Pinelli, Lap

    To characterize the surface of an yttria-stabilized zirconia (Y-TZP) ceramic after diamond grinding in terms of its crystalline phase, morphology, mean roughness (Ra), and wettability as well as to determine a thermal treatment to reverse the resulting tetragonal to monoclinic (t-m) transformation. Y-TZP specimens were distributed into different groups according to the actions (or no action) of grinding and irrigation. Grinding was accomplished using a diamond stone at a low speed. The samples were characterized by x-ray diffraction (XRD), scanning electron microscopy, goniometry, and profilometry. In situ high-temperature XRD was used to determine an annealing temperature to reverse the t-m transformation. Ra was submitted to the Kruskal-Wallis test, followed by the Dunn test (α=0.05). The volume fraction of the monoclinic phase and contact angle were submitted to one-way analysis of variance, followed by the Tukey test (α=0.05). Monoclinic zirconia was observed on the surface of samples after dry and wet grinding with a diamond stone. The volume fraction of the monoclinic phase was smaller on the dry ground samples (3.6%±0.3%) than on the wet ground samples (5.6%±0.3%). High-temperature XRD showed reversion of the t-m phase transformation, which started at 700°C and completed at 800°C in a conventional oven. Grinding with a diamond stone partially transformed the crystalline phase on the surface of a Y-TZP ceramic from tetragonal to monoclinic zirconia while simultaneously increasing the surface roughness and wettability. The t-m transformation could be reversed by heat treatment at 800°C or 900°C for 60 minutes or 1000°C for 30 minutes.

  17. Relaxation and final-state structure in XPS of atoms, molecules, and metals

    International Nuclear Information System (INIS)

    Shirley, D.A.; Martin, R.L.; McFeely, F.R.; Kowalczyk, S.P.; Ley, L.

    1975-03-01

    Photoemission from a many-electron system is a many-electron process, even though the transition operator may affect only one electron directly. Relaxation and ''shake-up'' structure are related by a sum rule. When one is present, the other must be also. Shake-up structure is shown to be accurately predictable in atomic neon and molecular HF if the CI calculations are done carefully. In metals the sum rule also applies but final-state effects usually appear as relaxation energy, which is large even for valence electrons. Finally, in rare-earth metals discrete shake-up structure is observable in the 4p region. (7 figs, 30 refs) (auth)

  18. Growth kinetics of tetragonal and monoclinic ZrO2 crystallites in 3 mol% yttria partially stabilized ZrO2 (3Y-PSZ) precursor powder

    International Nuclear Information System (INIS)

    Kuo, Chih-Wei; Lee, Kuen-Chan; Yen, Feng-Lin; Shen, Yun-Hwei; Lee, Huey-Er; Wen, Shaw-Bing; Wang, Moo-Chin; Stack, Margaret Mary

    2014-01-01

    Highlights: • The crystalline structures were composed of tetragonal and monoclinic ZrO 2 . • Growth kinetics of t-ZrO 2 in the 3Y-PSZ precursor powder is described as: D te 2 =(4.57±0.55)t 0.12±0.02 exp(-((24.79±0.38)×10 3 )/(RT) ). • Growth kinetics of m-ZrO 2 in the 3Y-PSZ precursor powder is described as: D m 2 =(4.40±1.63)t 0.17±0.08 exp(-((66.47±3.97)×10 3 )/(RT) ). - Abstract: The growth kinetics of tetragonal and monoclinic ZrO 2 crystallites in 3 mol% yttria partially stabilized ZrO 2 (3Y-PSZ) precursor powder has been investigated using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) specific surface area analysis, transmission electron microscopy (TEM) and high resolution TEM (HRTEM). After calcination of the 3Y-PSZ precursor powder between 773 and 1073 K for 2 h, the crystalline structures were composed of tetragonal and monoclinic ZrO 2 as the primary and secondary phases, respectively. When the 3Y-PSZ precursor powder was calcined at 773 K for 2 h, the BET specific surface area was 97.13 m 2 /g, which is equivalent to a particle size of 10.30 nm. The crystallite sizes determined via XRD and BET agreed well, indicating that the powder was virtually non-agglomerated. The growth kinetics of tetragonal and monoclinic ZrO 2 crystallite isothermal growth in the 3Y-PSZ precursor powder are described by: D te 2 =(4.57±0.55)t 0.12±0.02 exp(-((24.79±0.38)×10 3 )/(RT) ) and D m 2 =(4.40±1.63)t 0.17±0.08 exp(-((66.47±3.97)×10 3 )/(RT) ), respectively, for 773K≤T≤1073K. D te and D m denote the crystallite size of tetragonal and monoclinic ZrO 2 at time t and temperature T, respectively

  19. A new molybdenum trioxide hydrate MoO3.1/3H2O and a new monoclinic form of MoO3

    International Nuclear Information System (INIS)

    Harb, F.; Gerand, B.; Nowogrocki, G.; Figlarz, M.

    1986-01-01

    A new hydrate of molybdenum trioxide MoO 3 .1/3H 2 O has been obtained by hydrothermal treatment at 110 0 C of either aqueous suspensions of MoO 3 .2H 2 O or aqueous molybdic acid solutions. The hydrate crystallizes in the orthorhombic system, lattice parameters are given; a structural model is proposed by comparison with the isostructural WO 3 .1/3H 2 O phase. The dehydration of MoO 3 .1/3H 2 O leads to a new anhydrous molybdenum trioxide, monoclinic, the structure of which is of ReO 3 type [fr

  20. Smart Intelligent Aircraft Structures (SARISTU) : Proceedings of the Final Project Conference

    CERN Document Server

    Papadopoulos, Michael

    2016-01-01

    The book includes the research papers presented in the final conference of the EU funded SARISTU (Smart Intelligent Aircraft Structures) project, held at Moscow, Russia between 19-21 of May 2015. The SARISTU project, which was launched in September 2011, developed and tested a variety of individual applications as well as their combinations. With a strong focus on actual physical integration and subsequent material and structural testing, SARISTU has been responsible for important progress on the route to industrialization of structure integrated functionalities such as Conformal Morphing, Structural Health Monitoring and Nanocomposites. The gap- and edge-free deformation of aerodynamic surfaces known as conformal morphing has gained previously unrealized capabilities such as inherent de-icing, erosion protection and lightning strike protection, while at the same time the technological risk has been greatly reduced. Individual structural health monitoring techniques can now be applied at the part-manufacturin...

  1. Final design of the generic upper port plug structure for ITER diagnostic systems

    Energy Technology Data Exchange (ETDEWEB)

    Pak, Sunil, E-mail: paksunil@nfri.re.kr [National Fusion Research Institute, Daejeon (Korea, Republic of); Feder, Russell [Princeton Plasma Physics Laboratory, Princeton, NJ (United States); Giacomin, Thibaud; Guirao, Julio; Iglesias, Silvia; Josseaume, Fabien [ITER Organization, Route de Vinon sur Verdon, 13115 St Paul-lez-Durance (France); Kalish, Michael; Loesser, Douglas [Princeton Plasma Physics Laboratory, Princeton, NJ (United States); Maquet, Philippe [ITER Organization, Route de Vinon sur Verdon, 13115 St Paul-lez-Durance (France); Ordieres, Javier; Panizo, Marcos [NATEC, Ingenieros, Gijón (Spain); Pitcher, Spencer; Portalès, Mickael [ITER Organization, Route de Vinon sur Verdon, 13115 St Paul-lez-Durance (France); Proust, Maxime [CEA, Cadarache, St. Paul-lez-Durance (France); Ronden, Dennis [FOM Institute DIFFER, Nieuwegein (Netherlands); Serikov, Arkady [Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen (Germany); Suarez, Alejandro [ITER Organization, Route de Vinon sur Verdon, 13115 St Paul-lez-Durance (France); Tanchuk, Victor [NIIEFA, St.-Petersburg (Russian Federation); Udintsev, Victor; Vacas, Christian [ITER Organization, Route de Vinon sur Verdon, 13115 St Paul-lez-Durance (France); and others

    2016-01-15

    The generic upper port plug (GUPP) structure in ITER is a 6 m long metal box which deploys diagnostic components into the vacuum vessel. This structure is commonly used for all the diagnostic upper ports. The final design of the GUPP structure, which has successfully passed the final design review in 2013, is described here. The diagnostic port plug is cantilevered to the vacuum vessel with a heavy payload at the front, so called the diagnostic first wall (DFW) and the diagnostic shield module (DSM). Most of electromagnetic (EM) load (∼80%) occurs in DFW/DSM. Therefore, the mounting design to transfer the EM load from DFW/DSM to the GUPP structure is challenging, which should also comply with thermal expansion and tolerance for assembly and manufacturing. Another key design parameter to be considered is the gap between the port plug and the vacuum vessel port. The gap should be large enough to accommodate the remote handling of the heavy port plug (max. 25 t), the structural deflection due to external loads and machine assembly tolerance. At the same time, the gap should be minimized to stop the neutron streaming according to the ALARA (as low as reasonably achievable) principle. With these design constraints, the GUPP structure should also provide space for diagnostic integration as much as possible. This requirement has led to the single wall structure having the gun-drilled water channels inside the structure. Furthermore, intensive efforts have been made on the manufacturing study including material selection, manufacturing codes and French regulation related to nuclear equipment and safety. All these main design and manufacturing aspects are discussed in this paper, including requirements, interfaces, loads and structural assessment and maintenance.

  2. The monoclinic superstructure of the M2Pt6Al15 series (M=Ca, Sc, Y, La, Lu)

    International Nuclear Information System (INIS)

    Radzieowski, Mathis; Stegemann, Frank; Hoffmann, Rolf-Dieter; Janka, Oliver; Oldenburg Univ.

    2017-01-01

    The five ternary intermetallic compounds M 2 Pt 6 Al 15 (M=Ca, Sc, Y, La, Lu) were prepared from the elements by arc-melting. The crystal structure was determined via single crystal X-ray diffraction. The title compounds crystallize in a superstructure of the RE 0.67 Pt 2 Al 5 type structure (P6 3 /mmc) in the monoclinic crystal system with space group P12 1 /m1 (Sc 2 Pt 6 Al 15 : a=734.19(2), b=1628.96(10), c=734.19(2) pm, β=119.999(3) ; wR=0.0356, 3034 F 2 values, 68 variables). The superstructure can be derived by the superspace formalism using (3+2)D or (3+1)D interpretations of the diffraction data. The structural relation to the subcell structure is discussed on the basis of a group-subgroup scheme. In the crystal structure strongly bonded [Pt 2 Al 4 ] δ- slabs are alternatingly stacked with ordered layers containing M atoms and Al 3 triangles.

  3. Final design of the generic equatorial port plug structure for ITER diagnostic systems

    International Nuclear Information System (INIS)

    Udintsev, V.S.; Maquet, P.; Alexandrov, E.; Casal, N.; Cuenca, D.; Drevon, J.-M.; Feder, R.; Friconneau, J.P.; Giacomin, T.; Guirao, J.; Iglesias, S.; Josseaume, F.; Levesy, B.; Loesser, D.; Ordieres, J.; Quinn, E.; Pak, S.; Penot, C.; Pitcher, C.S.; Portalès, M.

    2015-01-01

    The Diagnostic Generic Equatorial Port Plug (GEPP) is designed to be common to all equatorial port-based diagnostic systems. It is designed to survive throughout the lifetime of ITER for 20 years, 30,000 discharges, and 3000 disruptions. The EPP structure dimensions (without Diagnostic First Walls and Diagnostic Shield Modules) are L2.9 × W1.9 × H2.4 m"3. The length of the fully integrated EPP is 3174 mm. The weight of the EPP structure is about 15 t, whereas the total weight of the integrated EPP may be up to 45 t. The EPP structure provides a flexible platform for a variety of diagnostics. The Diagnostic Shield Module assemblies, or drawers, allow a modular approach with respect to diagnostic integration and maintenance. In the nuclear phase of ITER operations, they will be remotely inserted into the EPP structure in the Hot Cell Facility. The port plug structure must also contribute to the nuclear shielding, or plugging, of the port and further contain circulated water to allow cooling during operation and heating during bake-out. The Final Design of the GEPP has been successfully passed in late 2013 and is now heading toward manufacturing. The final design of the GEPP includes interfaces, manufacturing, R&D, operation and maintenance, load cases and analysis of failure modes.

  4. Effects of monoclinic symmetry on the properties of biaxial liquid crystals

    Science.gov (United States)

    Solodkov, Nikita V.; Nagaraj, Mamatha; Jones, J. Cliff

    2018-04-01

    Tilted smectic liquid crystal phases such as the smectic-C phase seen in calamitic liquid crystals are usually treated using the assumption of biaxial orthorhombic symmetry. However, the smectic-C phase has monoclinic symmetry, thereby allowing disassociation of the principal optic and dielectric axes based on symmetry and invariance principles. This is demonstrated here by comparing optical and dielectric measurements for two materials with highly first-order direct transitions from nematic to smectic-C phases. The results show a high difference between the orientations of the principal axes sets, which is interpreted as the existence of two distinct cone angles for optical and dielectric frequencies. Both materials exhibit an increasing degree of monoclinic behavior with decreasing temperature. Due to fast switching speeds, ferroelectric smectic-C* materials are important for fast modulators and LCoS devices, where the dielectric biaxiality influences device operation.

  5. SIMS study of oxygen diffusion in monoclinic HfO2

    Science.gov (United States)

    Mueller, Michael P.; De Souza, Roger A.

    2018-01-01

    The diffusion of oxygen in dense ceramics of monoclinic HfO2 was studied by means of (18O/16O) isotope exchange annealing and subsequent determination of isotope depth profiles by Secondary Ion Mass Spectrometry. Anneals were performed in the temperature range of 573 ≤T /K ≤ 973 at an oxygen partial pressure of p O2=200 mbar . All measured isotope profiles exhibited two features: the first feature, closer to the surface, was attributed mainly to slow oxygen diffusion in an impurity silicate phase; the second feature, deeper in the sample, was attributed to oxygen diffusion in bulk monoclinic HfO2 . The activation enthalpy of oxygen tracer diffusion in bulk HfO2 was found to be ΔHD∗≈0.5 eV .

  6. Calculation of magnetization curves and probability distribution for monoclinic and uniaxial systems

    International Nuclear Information System (INIS)

    Sobh, Hala A.; Aly, Samy H.; Yehia, Sherif

    2013-01-01

    We present the application of a simple classical statistical mechanics-based model to selected monoclinic and hexagonal model systems. In this model, we treat the magnetization as a classical vector whose angular orientation is dictated by the laws of equilibrium classical statistical mechanics. We calculate for these anisotropic systems, the magnetization curves, energy landscapes and probability distribution for different sets of relevant parameters and magnetic fields of different strengths and directions. Our results demonstrate a correlation between the most probable orientation of the magnetization vector, the system's parameters, and the external magnetic field. -- Highlights: ► We calculate magnetization curves and probability angular distribution of the magnetization. ► The magnetization curves are consistent with probability results for the studied systems. ► Monoclinic and hexagonal systems behave differently due to their different anisotropies

  7. Identification of monoclinic calcium pyrophosphate dihydrate and hydroxyapatite in human sclera using Raman microspectroscopy.

    Science.gov (United States)

    Chen, Ko-Hua; Li, Mei-Jane; Cheng, Wen-Ting; Balic-Zunic, Tonci; Lin, Shan-Yang

    2009-02-01

    Raman microspectroscopy was first used to determine the composition of a calcified plaque located at the pterygium-excision site of a 51-year-old female patient's left nasal sclera after surgery. It was unexpectedly found that the Raman spectrum of the calcified sample at 1149, 1108, 1049, 756, 517, 376 and 352/cm was similar to the Raman spectrum of monoclinic form of calcium pyrophosphate dihydrate (CPPD) crystal, but differed from the Raman spectrum of triclinic form of CPPD. An additional peak at 958/cm was also observed in the Raman spectrum of the calcified plaque, which was identical to the characteristic peak at 958/cm of hydroxyapatite (HA). This is the first study to report the spectral biodiagnosis of both monoclinic CPPD and HA co-deposited in the calcified plaque of a patient with sclera dystrophic calcification using Raman microspectroscopy.

  8. Nucleation in stress-induced tetragonal-monoclinic transformation of constrained zirconia

    International Nuclear Information System (INIS)

    Chan, S.K.

    1992-08-01

    A theory for stress-induced tetragonal→monoclinic transformation of constrained zirconia is presented based on the assumption that when forcibly strained to a regime of absolute instability where the free energy density of the tetragonal phase has a negative curvature, the constrained tetragonal zirconia becomes unstable with respect to the development of a modulated strain pattern that will evolve into a band of twin monoclinic domains. The temperature range for such an instability, the critical size of the inclusion, the corresponding critical strain, and the periodicity of the modulation are derived in terms of parameters that can be related to the elastic stiffness coefficients of various orders of the inclusion and the shear modulus of the host matrix. An entirely different mechanism is suggested for the reverse monoclinic→tetragonal transformation because the monoclinic phase is metastable when the extrinsic stress is removed. Estimates for the parameters are inferred from a variety of experimental data for pure zirconia and the numerical values for the predicted physical quantities are obtained

  9. Observation of reduced phase transition temperature in N-doped thermochromic film of monoclinic VO_2

    International Nuclear Information System (INIS)

    Wan, Meinan; Xiong, Mo; Li, Neng; Liu, Baoshun; Wang, Shuo; Ching, Wai-Yim; Zhao, Xiujian

    2017-01-01

    Highlights: • N-doped VO_2(M1) thin films have been synthesized by annealing in NH_3 atmosphere. • The phase purity, microstructure and optical property of VO_2 thin film can be regulated by NH_3 concentration. • First-principles calculations have been carried out to study the mechanism of N-doping on energy band structures of VO_2(M1). • The energy band gaps of VO_2(M1) are tuned by substitution N-doping or interstitial N-doping. - Abstract: Research on monoclinic (M1) phase of VO_2 has attracted a great of interest for smart coating applications due to its exceptional thermochromic property. Herein, we report the results using a novel approach to synthesize N-doped VO_2(M1) thin films with high purity by heat treatment in NH_3 atmosphere. The N dopant in the film can be regulated by varying NH_3 concentration during the annealing process. We find that the N atoms are located at the interstitial sites or substitute oxygen atoms, and the V-N bonds in the VO_2 thin films increase with NH_3 concentration. The metal to insulator transition (MIT) temperature (τ_c_,_h) of the VO_2 thin film is effectively reduced from 80.0 to 62.9 °C, while the solar modulation efficiency (ΔT_s_o_l) and the modulation efficiency at 2000 nm (ΔT_2_0_0_0_n_m) are 7.36% and 55.6% respectively. The band gap of N-doped VO_2 thin films related to MIT (E_g_1) is estimated to be as low as 0.18–0.25 eV whereas the band gap associated with the visible transparency (E_g_2) is about 1.50–1.58 eV. Based on the highly accurate first-principles calculations, the E_g_1 of VO_2 (M1) is reduced after substituted or interstitial N-doping, while the E_g_2 alters with the mode of N-doping, which is excellent agreement with experimental measurement.

  10. Structure functions and final-state properties in deeply inelastic electron-proton scattering

    International Nuclear Information System (INIS)

    Kharraziha, H.

    1997-01-01

    In this thesis, we give a description of the detailed structure of the proton and a description of the final-state properties in electron-proton scattering. Qualitative results, in a purely gluonic scenario with the leading log approximation, and quantitative results, where quarks are included and some sub-leading corrections have been made, are presented. The quantitative results are in fair agreement with available experimental data and a Monte Carlo event generator for electron-proton scattering is presented. Further, a computer program for calculating QCD colour factors is presented

  11. Electric-field-induced monoclinic phase in (Ba,Sr)TiO3 thin film

    International Nuclear Information System (INIS)

    Anokhin, A. S.; Yuzyuk, Yu. I.; Golovko, Yu. I.; Mukhortov, V. M.; El Marssi, M.

    2011-01-01

    We have studied electric-field-induced symmetry lowering in the tetragonal (001)-oriented heteroepitaxial (Ba 0.8 Sr 0.2 )TiO 3 thin film deposited on (001)MgO substrate. Polarized micro-Raman spectra were recorded from the film area in between two planar electrodes deposited on the film surface. Presence of c domains with polarization normal to the substrate was confirmed from polarized Raman study under zero field, while splitting and hardening of the E(TO) soft mode and polarization changes in the Raman spectra suggest monoclinic symmetry under external electric field.

  12. Identification of monoclinic calcium pyrophosphate dihydrate and hydroxyapatite in human sclera using Raman microspectroscopy

    DEFF Research Database (Denmark)

    Chen, Ko-Hua; Li, Mei-Jane; Cheng, Wen-Ting

    2009-01-01

    Raman microspectroscopy was first used to determine the composition of a calcified plaque located at the pterygium-excision site of a 51-year-old female patient's left nasal sclera after surgery. It was unexpectedly found that the Raman spectrum of the calcified sample at 1149, 1108, 1049, 756, 5...... to the characteristic peak at 958/cm of hydroxyapatite (HA). This is the first study to report the spectral biodiagnosis of both monoclinic CPPD and HA co-deposited in the calcified plaque of a patient with sclera dystrophic calcification using Raman microspectroscopy....

  13. Acoustic emission characterization of the tetragonal-monoclinic phase transformation in zirconia

    International Nuclear Information System (INIS)

    Clarke, D.R.; Arora, A.

    1983-01-01

    The processes accompanying the tetragonal-monoclinic phase transformation in zirconia (ZrO 2 ) have been studied using acoustic emission and electron microscopy in an attempt to characterize the different mechanisms by which the transformation can be accommodated in bulk materials. Experiments in which the acoustic emission is detected as specimens are cooled through the transformation, following densification by sintering, are described. For comparison, the acoustic emission from free, nominally unconstrained powders similarly cooled through the transformation is reported. The existence of distinct processes accompanying the phase transformation is established on the basis of postexperiment multiparametric correlation analysis of the acoustic emission

  14. Temperature-dependent index of refraction of monoclinic Ga2O3 single crystal.

    Science.gov (United States)

    Bhaumik, Indranil; Bhatt, R; Ganesamoorthy, S; Saxena, A; Karnal, A K; Gupta, P K; Sinha, A K; Deb, S K

    2011-11-01

    We present temperature-dependent refractive index along crystallographic b[010] and a direction perpendicular to (100)-plane for monoclinic phase (β) Ga(2)O(3) single crystal grown by the optical floating zone technique. The experimental results are consistent with the theoretical result of Litimein et al.1. Also, the Sellmeier equation for wavelengths in the range of 0.4-1.55 μm is formulated at different temperatures in the range of 30-175 °C. The thermal coefficient of refractive index in the above specified range is ~10(-5)/°C. © 2011 Optical Society of America

  15. In situ disordering of monoclinic titanium monoxide Ti5O5 studied by transmission electron microscope TEM.

    Science.gov (United States)

    Rempel, А А; Van Renterghem, W; Valeeva, А А; Verwerft, M; Van den Berghe, S

    2017-09-07

    The superlattice and domain structures exhibited by ordered titanium monoxide Ti 5 O 5 are disrupted by low energy electron beam irradiation. The effect is attributed to the disordering of the oxygen and titanium sublattices. This disordering is caused by the displacement of both oxygen and titanium atoms by the incident electrons and results in a phase transformation of the monoclinic phase Ti 5 O 5 into cubic B1 titanium monoxide. In order to determine the energies required for the displacement of titanium or oxygen atoms, i.e. threshold displacement energies, a systematic study of the disappearance of superstructure reflections with increasing electron energy and electron bombardment dose has been performed in situ in a transmission electron microscope (TEM). An incident electron energy threshold between 120 and 140 keV has been observed. This threshold can be ascribed to the displacements of titanium atoms with 4 as well as with 5 oxygen atoms as nearest neighbors. The displacement threshold energy of titanium atoms in Ti 5 O 5 corresponding with the observed incident electron threshold energy lies between 6.0 and 7.5 eV. This surprisingly low value can be explained by the presence of either one or two vacant oxygen lattice sites in the nearest neighbors of all titanium atoms.

  16. Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

    Science.gov (United States)

    Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

    2014-11-01

    Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal-oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

  17. The giant piezoelectric effect: electric field induced monoclinic phase or piezoelectric distortion of the rhombohedral parent?

    CERN Document Server

    Kisi, E H; Forrester, J S; Howard, C J

    2003-01-01

    Lead zinc niobate-lead titanate (PZN-PT) single crystals show very large piezoelectric strains for electric fields applied along the unit cell edges e.g. [001] sub R. It has been widely reported that this effect is caused by an electric field induced phase transition from rhombohedral (R3m) to monoclinic (Cm or Pm) symmetry in an essentially continuous manner. Group theoretical analysis using the computer program ISOTROPY indicates phase transitions between R3m and Cm (or Pm) must be discontinuous under Landau theory. An analysis of the symmetry of a strained unit cell in R3m and a simple expansion of the piezoelectric strain equation indicate that the piezoelectric distortion due to an electric field along a cell edge in rhombohedral perovskite-based ferroelectrics is intrinsically monoclinic (Cm), even for infinitesimal electric fields. PZN-PT crystals have up to nine times the elastic compliance of other piezoelectric perovskites and it might be expected that the piezoelectric strains are also very large. ...

  18. Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

    International Nuclear Information System (INIS)

    Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

    2014-01-01

    Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations

  19. Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

    Energy Technology Data Exchange (ETDEWEB)

    Platt, P., E-mail: Philip.Platt@manchester.ac.uk [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Frankel, P. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Gass, M.; Howells, R. [AMEC, Walton House, Faraday Street, Birchwood Park, Risley, Warrington WA3 6GA (United Kingdom); Preuss, M. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom)

    2014-11-15

    Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

  20. The giant piezoelectric effect: electric field induced monoclinic phase or piezoelectric distortion of the rhombohedral parent?

    International Nuclear Information System (INIS)

    Kisi, E H; Piltz, R O; Forrester, J S; Howard, C J

    2003-01-01

    Lead zinc niobate-lead titanate (PZN-PT) single crystals show very large piezoelectric strains for electric fields applied along the unit cell edges e.g. [001] R . It has been widely reported that this effect is caused by an electric field induced phase transition from rhombohedral (R3m) to monoclinic (Cm or Pm) symmetry in an essentially continuous manner. Group theoretical analysis using the computer program ISOTROPY indicates phase transitions between R3m and Cm (or Pm) must be discontinuous under Landau theory. An analysis of the symmetry of a strained unit cell in R3m and a simple expansion of the piezoelectric strain equation indicate that the piezoelectric distortion due to an electric field along a cell edge in rhombohedral perovskite-based ferroelectrics is intrinsically monoclinic (Cm), even for infinitesimal electric fields. PZN-PT crystals have up to nine times the elastic compliance of other piezoelectric perovskites and it might be expected that the piezoelectric strains are also very large. A field induced phase transition is therefore indistinguishable from the piezoelectric distortion and is neither sufficient nor necessary to understand the large piezoelectric response of PZN-PT

  1. Vadose zone microbial community structure and activity in metal/radionuclide contaminated sediments. Final technical report

    Energy Technology Data Exchange (ETDEWEB)

    Balkwill, David L.

    2002-08-17

    This final technical report describes the research carried out during the final two months of the no-cost extension ending 11/14/01. The primary goals of the project were (1) to determine the potential for transformation of Cr(VI) (oxidized, mobile) to Cr(III) (reduced, immobile) under unsaturated conditions as a function of different levels and combinations of (a) chromium, (b) nitrate (co-disposed with Cr), and (c) molasses (inexpensive bioremediation substrate), and (2) to determine population structure and activity in experimental treatments by characterization of the microbial community by signature biomarker analysis and by RT-PCR and terminal restriction fragment length polymorphism (T-RFLP) and 16S ribosomal RNA genes. It was determined early in the one-year no-cost extension period that the T-RFLP approach was problematic in regard to providing information on the identities of microorganisms in the samples examined. As a result, it could not provide the detailed information on microbial community structure that was needed to assess the effects of treatments with chromium, nitrate, and/or molasses. Therefore, we decided to obtain the desired information by amplifying (using TR-PCR, with the same primers used for T-RFLP) and cloning 16S rRNA gene sequences from the same RNA extracts that were used for T-RFLP analysis. We also decided to use a restriction enzyme digest procedure (fingerprinting procedure) to place the clones into types. The primary focus of the research carried out during this report period was twofold: (a) to complete the sequencing of the clones, and (b) to analyze the clone sequences phylogenetically in order to determine the relatedness of the bacteria detected in the samples to each other and to previously described genera and species.

  2. A near-peer teaching program designed, developed and delivered exclusively by recent medical graduates for final year medical students sitting the final objective structured clinical examination (OSCE

    Directory of Open Access Journals (Sweden)

    Sobowale Oluwaseun

    2011-03-01

    Full Text Available Abstract Background The General Medical Council states that teaching doctors and students is important for the care of patients. Our aim was to deliver a structured teaching program to final year medical students, evaluate the efficacy of teaching given by junior doctors and review the pertinent literature. Methods We developed a revision package for final year medical students sitting the Objective Structured Clinical Examination (OSCE. The package was created and delivered exclusively by recent medical graduates and consisted of lectures and small group seminars covering the core areas of medicine and surgery, with a focus on specific OSCE station examples. Students were asked to complete a feedback questionnaire during and immediately after the program. Results One hundred and eighteen completed feedback questionnaires were analysed. All participants stated that the content covered was relevant to their revision. 73.2% stated that junior doctors delivered teaching that is comparable to that of consultant - led teaching. 97.9% stated the revision course had a positive influence on their learning. Conclusions Our study showed that recent medical graduates are able to create and deliver a structured, formal revision program and provide a unique perspective to exam preparation that was very well received by our student cohort. The role of junior doctors teaching medical students in a formal structured environment is very valuable and should be encouraged.

  3. Structure-Reactivity Relationships in Multi-Component Transition Metal Oxide Catalysts FINAL Report

    Energy Technology Data Exchange (ETDEWEB)

    Altman, Eric I. [Yale Univ., New Haven, CT (United States)

    2015-10-06

    The focus of the project was on developing an atomic-level understanding of how transition metal oxide catalysts function. Over the course of several renewals the specific emphases shifted from understanding how local structure and oxidation state affect how molecules adsorb and react on the surfaces of binary oxide crystals to more complex systems where interactions between different transition metal oxide cations in an oxide catalyst can affect reactivity, and finally to the impact of cluster size on oxide stability and reactivity. Hallmarks of the work were the use of epitaxial growth methods to create surfaces relevant to catalysis yet tractable for fundamental surface science approaches, and the use of scanning tunneling microscopy to follow structural changes induced by reactions and to pinpoint adsorption sites. Key early findings included the identification of oxidation and reduction mechanisms on a tungsten oxide catalyst surface that determine the sites available for reaction, identification of C-O bond cleavage as the rate limiting step in alcohol dehydration reactions on the tungsten oxide surface, and demonstration that reduction does not change the favored reaction pathway but rather eases C-O bond cleavage and thus reduces the reaction barrier. Subsequently, a new reconstruction on the anatase phase of TiO2 relevant to catalysis was discovered and shown to create sites with distinct reactivity compared to other TiO2 surfaces. Building on this work on anatase, the mechanism by which TiO2 enhances the reactivity of vanadium oxide layers was characterized and it was found that the TiO2 substrate can force thin vanadia layers to adopt structures they would not ordinarily form in the bulk which in turn creates differences in reactivity between supported layers and bulk samples. From there, the work progressed to studying well-defined ternary oxides where synergistic effects between the two cations can induce

  4. Attitudes towards a final repository for the spent nuclear fuel. Structure and causes

    International Nuclear Information System (INIS)

    Sjoeberg, Lennart

    2008-09-01

    This report presents the results of a questionnaire survey of attitudes towards a final repository for the spent nuclear fuel. The questionnaire was mailed to 3,000 persons. Participants were young and older people in Oskarshamn municipality and Oesthammar municipality as well as in the rest of the country. Fifty-one percent responded. The questionnaire included a large number of questions of possible relevance for understanding the structure of and reasons for the person's attitude towards a final repository. Questions concerning nuclear power were dealt with in a special section. Men were more positively disposed towards a repository than women, older people more than young. The gender differences are mainly attributable to the variation in attitude towards nuclear power and concern about nuclear accidents. In the case of older people, interest was also a factor. Young people were not as interested in the issue. The most important factor in determining the attitude towards a final repository was the benefit it was expected to bring to the municipality. Moral and emotional aspects were also important. Risk played a relatively subordinate role. Social aspects were very important: those who frequently spoke with people who were positively disposed tended to be positive themselves, and vice versa for those who were negative. This factor could explain some of the gender differences in attitude. Attitudes in Oskarshamn were slightly more positive than in Oesthammar, probably due to the fact that the residents in Oskarshamn had a greater sense of participation in the municipality's decision in the matter. Information from SKB was also found to be an important factor for the differences in attitude between the municipalities. Eight percentage points more people had received information in Oskarshamn than in Oesthammar. The difference may be small, but it exists and does appear to be of some importance. Attitudes in Oskarshamn and Oesthammar continued to be much more

  5. KINETIC STUDY OF SELECTIVE GAS-PHASE OXIDATION OF ISOPROPANOL TO ACETONE USING MONOCLINIC ZRO2 AS A CATALYST

    Directory of Open Access Journals (Sweden)

    Mohammad Sadiq

    2015-08-01

    Full Text Available Zirconia was prepared by a precipitation method and calcined at 723 K, 1023 K, and 1253 K in order to obtain monoclinic zirconia. The prepared zirconia was characterized by XRD, SEM, EDX, surface area and pore size analyzer, and particle size analyzer. Monoclinic ZrO2 as a catalyst was used for the gas-phase oxidation of isopropanol to acetone in a Pyrex-glass-flow-type reactor with a temperature range of 443 K - 473 K. It was found that monoclinic ZrO2 shows remarkable catalytic activity (68% and selectivity (100% for the oxidation of isopropanol to acetone. This kinetic study reveals that the oxidation of isopropanol to acetone follows the L-H mechanism.

  6. Processing development for ceramic structural components: the influence of a presintering of silicon on the final properties of reaction bonded silicon nitride. Final technical report

    Energy Technology Data Exchange (ETDEWEB)

    1982-03-01

    The influence of a presintering of silicon on the final properties of reaction bonded silicon nitride has been studied using scanning electron and optical microscopy, x-ray diffraction analysis, 4 pt. bend test, and mecury intrusion porosimetry. It has been shown that presintering at 1050/sup 0/C will not affect the final nitrided properties. At 1200/sup 0/C, the oxide layer is removed, promoting the formation of B-phase silicon nitride. Presintering at 1200/sup 0/C also results in compact weight loss due to the volatilization of silicon, and the formation of large pores which severely reduce nitrided strength. The development of the structure of sintered silicon compacts appears to involve a temperature gradient, with greater sintering observed near the surface.

  7. Effect of boron oxide on the cubic-to-monoclinic phase transition in yttria-stabilized zirconia

    International Nuclear Information System (INIS)

    Florio, D.Z. de; Muccillo, R.

    2004-01-01

    Specimens of yttria fully stabilized zirconia with different amounts of boron oxide have been studied by X-ray diffraction at room temperature and at higher temperatures up to 1250 deg. C. A boron oxide-assisted cubic-to-monoclinic phase transformation was determined in the temperature range 800-1250 deg. C. In situ high temperature X-ray diffraction experiments gave evidences of the dependence of the phase transformation on the heating rate. The possibility of tuning the cubic-monoclinic phase ratio by suitable addition of boron oxide before pressing and sintering is proposed

  8. Monoclinic phase transformation and mechanical durability of zirconia ceramic after fatigue and autoclave aging.

    Science.gov (United States)

    Mota, Yasmine A; Cotes, Caroline; Carvalho, Rodrigo F; Machado, João P B; Leite, Fabíola P P; Souza, Rodrigo O A; Özcan, Mutlu

    2017-10-01

    This study evaluated the influence of two aging procedures on the biaxial flexural strength of yttria-stabilized tetragonal zirconia ceramics. Disc-shaped zirconia specimens and (ZE: E.max ZirCAD, Ivoclar; ZT: Zirkon Translucent, Zirkonzahn) (N = 80) (∅:12 mm; thickness:1.2 mm, ISO 6872) were prepared and randomly divided into four groups (n = 10 per group) according to the aging procedures: C: Control, no aging; M: mechanical cycling (2 × 10 6 cycles/3.8 Hz/200 N); AUT: Aging in autoclave at 134°C, 2 bar for 24 h; AUT + M: Autoclave aging followed by mechanical cycling. After aging, the transformed monoclinic zirconia (%) were evaluated using X-ray diffraction and surface roughness was measured using atomic force microscopy. The average grain size was measured by scanning electron microscopy and the specimens were submitted to biaxial flexural strength testing (1 mm/min, 1000 kgf in water). Data (MPa) were statistically analyzed using 2-way analysis of variance and Tukey's test (α = 0.05). Aging procedures significantly affected (p = 0.000) the flexural strength data but the effect of zirconia type was not significant (p = 0.657). AUT ZT (936.4 ± 120.9 b ) and AUT + M ZE (867.2 ± 49.3 b ) groups presented significantly higher values (p autoclave aging alone or with mechanical aging increased the flexure strength but also induced higher transformation from tetragonal to monoclinic phase in both zirconia materials tested. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 1972-1977, 2017. © 2016 Wiley Periodicals, Inc.

  9. Coexistence of different charge states in Ta-doped monoclinic HfO2: Theoretical and experimental approaches

    DEFF Research Database (Denmark)

    Taylor, M.A.; Alonso, R.E.; Errico, L.A.

    2010-01-01

    A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the properties of monoclinic HfO2 have been the subject of several earlier studies, some aspects remain open. In particular, time dif...

  10. Growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallites in 3 mol% yttria partially stabilized ZrO{sub 2} (3Y-PSZ) precursor powder

    Energy Technology Data Exchange (ETDEWEB)

    Kuo, Chih-Wei [Department of Resources Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Lee, Kuen-Chan [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Yen, Feng-Lin, E-mail: flyen@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Shen, Yun-Hwei [Department of Resources Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Lee, Huey-Er [Department of Dentistry, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Department of Dentistry, Kaohsiung Medical University, Chung Ho Memorial Hospital, 100 Tzyou 1st Road, Kaohsiung 807, Taiwan (China); Wen, Shaw-Bing [General Education Center, Meiho Institute of Technology, 23 Pingguang Road, Neipu, Pingtung 91202, Taiwan (China); Wang, Moo-Chin, E-mail: mcwang@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Stack, Margaret Mary [Department of Mechanical and Aerospace Engineering, University of Strathclyde, 75 Montrose Street, Glasgow (United Kingdom)

    2014-04-01

    Highlights: • The crystalline structures were composed of tetragonal and monoclinic ZrO{sub 2}. • Growth kinetics of t-ZrO{sub 2} in the 3Y-PSZ precursor powder is described as: D{sub te}{sup 2}=(4.57±0.55)t{sup 0.12±0.02}exp(-((24.79±0.38)×10{sup 3})/(RT) ). • Growth kinetics of m-ZrO{sub 2} in the 3Y-PSZ precursor powder is described as: D{sub m}{sup 2}=(4.40±1.63)t{sup 0.17±0.08}exp(-((66.47±3.97)×10{sup 3})/(RT) ). - Abstract: The growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallites in 3 mol% yttria partially stabilized ZrO{sub 2} (3Y-PSZ) precursor powder has been investigated using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) specific surface area analysis, transmission electron microscopy (TEM) and high resolution TEM (HRTEM). After calcination of the 3Y-PSZ precursor powder between 773 and 1073 K for 2 h, the crystalline structures were composed of tetragonal and monoclinic ZrO{sub 2} as the primary and secondary phases, respectively. When the 3Y-PSZ precursor powder was calcined at 773 K for 2 h, the BET specific surface area was 97.13 m{sup 2}/g, which is equivalent to a particle size of 10.30 nm. The crystallite sizes determined via XRD and BET agreed well, indicating that the powder was virtually non-agglomerated. The growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallite isothermal growth in the 3Y-PSZ precursor powder are described by: D{sub te}{sup 2}=(4.57±0.55)t{sup 0.12±0.02}exp(-((24.79±0.38)×10{sup 3})/(RT) ) and D{sub m}{sup 2}=(4.40±1.63)t{sup 0.17±0.08}exp(-((66.47±3.97)×10{sup 3})/(RT) ), respectively, for 773K≤T≤1073K. D{sub te} and D{sub m} denote the crystallite size of tetragonal and monoclinic ZrO{sub 2} at time t and temperature T, respectively.

  11. Enhancement of nondestructive evaluation techniques for magnetic and nonmagnetic structural components (Final report for doctoral fellowship)

    International Nuclear Information System (INIS)

    Chen, Zhenmao

    2000-03-01

    In this report, research works performed in the Structural Safety Engineering Group of OEC/JNC are summarized as the final report of the doctoral fellowship. The main objective of this study is for the enhancement of the nondestructive evaluation techniques for structural components of both magnetic and nonmagnetic material. Studies in three topics have been carried out aiming at the quantitative evaluation of crack with the eddy current testing and the validation of a natural magnetic field based NDE method for detecting mechanical damages in a paramagnetic material. In the first part of the study, an approach to the reconstruction of the natural crack was proposed and implemented with an idealized crack model for its validation. In the second part, the correlation of the natural magnetization and the mechanical damages in the SUS304 stainless steel was investigated by using an experimental approach. In part 3, an inverse method of the measured magnetic fields is proposed for the reconstruction of magnetic charges in the inspected material by using an optimization method and wavelet. As the first work, an approach to the reconstruction of an idealized natural crack of non-vanishing conductivity is proposed with use of signals of eddy current testing. Two numerical models are introduced at first for modeling the natural crack in order to represented it with a set of crack parameters. A method for the rapid prediction of the eddy current testing signals coming from these idealized cracks is given then by extending a knowledge based fast forward solver to the case of a non-vanishing conductivity. Based on this fast forward solver, the inverse algorithm of conjugate gradient method is updated to identify the crack parameters. Several examples are presented finally as a validation of the proposed strategy. The results show that both the two numerical models can give reasonable reconstruction results for signal of low noise. The model concerning the touch of crack

  12. Thermodynamics of the tetragonal to monoclinic phase transformation in constrained zirconia microcrystals

    International Nuclear Information System (INIS)

    Garvie, R.C.; Swain, M.V.

    1985-01-01

    End-point thermodynamic analyses were made of the tetragonal to monoclinic transformation (t -> m) occurring in ZrO 2 precipitates in a Ca-PSZ alloy and particles in Al 2 O 3 -ZrO 2 composites. Calculated plots of the reciprocal critical size for transformation temperature were in excellent agreement with experiment data for both systems. Contributions to the total free energy change included bulk chemical, dilatational and residual shear strain energies and also interfacial energies. The latter term consisted of contributions from the change in the chemical surface free energy, the presence of twin boundaries in the precipitate (particle) - matrix interfacial energy. The major impediment to the transformation was the shear strain energy which could not be reduced sufficiently by twinning alone. The t -> m reaction proceeded spontaneously when the energy barrier was reduced by the response of the particle - matrix interface. The response comprised loss of coherency and grain boundary microcracking for the Ca/PSZ and Al 2 O 3 -ZrO 2 alloys, respectively. These results are in accord with recent suggestions that either a stress-free strain or a free surface is a necessary condition for the initiation of a martensitic transformation. (author)

  13. 13C NMR Chemical Shifts of the Triclinic and Monoclinic Crystal forms of Valinomycin

    International Nuclear Information System (INIS)

    Kameda, Tsunenori; McGeorge, Gary; Orendt, Anita M.; Grant, David M.

    2004-01-01

    Two different crystalline polymorphs of valinomycin, the triclinic and monoclinic forms, have been studied by high resolution, solid state 13 C CP-MAS NMR spectroscopy. Although the two polymorphs of the crystal are remarkably similar, there are distinct differences in the isotropic chemical shifts between the two spectra. For the triclinic form, the carbon chemical shift tensor components for the alpha carbons adjacent to oxygen in the lactic acid and hydroxyisovaleric acid residues and the ester carbonyls of the valine residue were obtained using the FIREMAT experiment. From the measured components, it was found that the behavior of the isotropic chemical shift, δ iso , for valine residue ester carbonyl carbons is predominately influenced by the intermediate component, δ 22 . Additionally it was found that the smallest shift component, δ 33 , for the L-lactic acid (L-Lac) and D-α-hydroxyisovaleric acid (D-Hyi) C α -O carbon was significantly displaced depending upon the nature of individual amino acid residues, and it is the δ 33 component that governs the behavior of δ iso in these alpha carbons

  14. Anisotropy of laser emission in monoclinic, disordered crystal Nd:LYSO.

    Science.gov (United States)

    Zhao, Yongguang; Zhuang, Shidong; Xu, Xiaodong; Xu, Jun; Yu, Haohai; Wang, Zhengping; Xu, Xinguang

    2014-02-10

    Multi-wavelength emissions have been demonstrated in many disordered laser crystals. Improving the emission controllability is crucial for their practical applications. However, it is difficult because the closely adjacent laser components cannot be effectively adjusted by the traditional resonator design. In this paper, the anisotropy of laser emission in a monoclinic, disordered crystal Nd:LuYSiO(5) (Nd:LYSO) is reported for the first time. By selecting crystal orientation, high power laser emission with different wavelengths and polarizations were obtained. For X-cut sample, 1076 nm single-wavelength laser output reached 7.56 W, which will be a useful light source for detecting carbonyl-hemoglobin and nitrite after frequency doubling. For Y- and Z-cut samples, 1076, 1079 nm dual-wavelength laser output reached 10.3 W and 7.61 W, with parallel and orthogonal polarizations, respectively, which are convenient to be used as the generation sources of 0.78 THz wave by type-I or type-II difference frequency. The output characteristic is well explained by a theoretical analysis on the stimulated emission cross-section. The present work reveals that the intrinsic anisotropy in disordered laser crystal can be utilized to elevate the emission controllability. Accordantly, the material's application scopes can be extended.

  15. Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.

    Science.gov (United States)

    Mytsyk, Bogdan; Demyanyshyn, Natalya; Erba, Alessandro; Shut, Viktor; Mozzharov, Sergey; Kost, Yaroslav; Mys, Oksana; Vlokh, Rostyslav

    2017-12-01

    For the first time, to the best of our knowledge, we have experimentally determined all of the components of the piezo-optic tensor for monoclinic crystals. This has been implemented on a specific example of triglycine sulfate crystals. Based on the results obtained, the complete elasto-optic tensor has been calculated. Acousto-optic figures of merit (AOFMs) have been estimated for the case of acousto-optic interaction occurring in the principal planes of the optical indicatrix ellipsoid and for geometries in which the highest elasto-optic coefficients are involved as effective parameters. It has been found that the highest AOFM value is equal to 6.8×10 -15   s 3 /kg for the case of isotropic acousto-optic interaction with quasi-longitudinal acoustic waves in the principal planes. This AOFM is higher than the corresponding values typical for canonic acousto-optic materials, which are transparent in the deep ultraviolet spectral range.

  16. Ag{sub 3}PO{sub 4} nanocrystals deposited on monoclinic olive-like BiVO{sub 4} with efficient photodegradation of organic dyes under visible light irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jingshuai, E-mail: chen-jshuai@ahu.edu.cn; Jiang, Liang-Liang; Liu, Xing-Pei; Mao, Chang-Jie, E-mail: maochangjie@sina.com; Song, Ji-Ming; Niu, Helin; Zhang, Shengyi [Anhui University, School of Chemistry and Chemical Engineering (China)

    2017-05-15

    Olive-like BiVO{sub 4} microstructures with lengths of 600–1000 nm and widths of 300–600 nm have been synthesized via a facile and additive-free solvothermal method. Studies find that the type of solvent plays an important role in the morphology of the final products. Furthermore, Ag{sub 3}PO{sub 4} nanocrystals are successfully deposited on monoclinic olive-like BiVO{sub 4} via in situ precipitation method. The as-synthesized samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), photoluminescence (PL) spectra, and UV–vis diffuse reflectance spectra (DRS). The photocatalytic activities of the catalysts are evaluated by degradation of rhodamine B (RhB) and methylene blue (MB) under visible light (≥420 nm) irradiation. The experimental results suggest that catalytic activity of the composite photocatalysts is greatly influenced by the loading level of Ag{sub 3}PO{sub 4}. The molar ratio of 0.8:1.0 Ag{sub 3}PO{sub 4}-loaded BiVO{sub 4} exhibits higher photocatalytic activity in both the decolorization of RhB and MB than that of individual BiVO{sub 4} and P25. The observed improvement in photocatalytic activity is associated with the extended absorption in the visible light region resulting from the Ag{sub 3}PO{sub 4} nanoparticles, and the effective separation of photogenerated carriers at the Ag{sub 3}PO{sub 4}/BiVO{sub 4} interfaces through the formation of heterojunction structure. The study provides a general and effective method in the fabrication of composite with sound heterojunctions that may show a variety of applications.

  17. Literature Review and Assessment of Nanotechnology for Sensing of Timber Transportation Structures Final Report

    Science.gov (United States)

    Terry Wipf; Brent M. Phares; Micheal Ritter

    2012-01-01

    Recently efforts have been put toward the development of civil structures that have embedded sensors and on-board data processing capabilities, typically termed “smart structures.” The fusion of these smart technologies into infrastructures is intended to give bridge owners/managers better and more timely information on how structures are behaving and when they need...

  18. Evidence for monoclinic distortion in the ground state phase of underdoped La_1_._9_5Sr_0_._0_5CuO_4: A single crystal neutron diffraction study

    International Nuclear Information System (INIS)

    Singh, Anar; Schefer, Jürg; Frontzek, Matthias; Sura, Ravi; Conder, Kazimierz; Sibille, Romain F.; Ceretti, Monica; Paulus, Werner

    2016-01-01

    The existing controversy about the symmetry of the crystal structure of the ground state of the critical doped La_1_._9_5Sr_0_._0_5CuO_4 has been resolved by analyzing the single crystal neutron diffraction data collected between 5 and 730 K. We observed small but significant intensities for “forbidden” reflections given by extinction rules of the orthorhombic Bmab space group at low temperatures. A careful investigation of neutron diffraction data reveals that the crystal structure of La_1_._9_5Sr_0_._0_5CuO_4 at 5 K is monoclinic with B2/m (2/m 1 1) space group. The monoclinic structure emerges from the orthorhombic structure in a continuous way; however, the structure is stable below ∼120 K which agrees with other observed phenomena. Our results on symmetry changes are crucial for the interpretation of physical properties also in other high temperature superconductors with similar structures.

  19. Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the MPB region of (1-x)Bi(Mg_1_/_2Ti_1_/_2)O_3_-_xPbTiO_3

    International Nuclear Information System (INIS)

    Upadhyay, A.; Singh, A.K.

    2016-01-01

    The results of the room temperature structural studies on (1-x)Bi(Mg_1_/_2Ti_1_/_2)O_3_-_xPbTiO_3 ceramics using Rietveld analysis of the powder X-ray diffraction data in the composition range 0.28≤x≤0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4mm) phases in the composition range 0.33≤x≤0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28≤x≤0.32. The structure for the compositions with x≥0.45 is found to be predominantly tetragonal with space group P4mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x=0.35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size. (author)

  20. The monoclinic superstructure of the M{sub 2}Pt{sub 6}Al{sub 15} series (M=Ca, Sc, Y, La, Lu)

    Energy Technology Data Exchange (ETDEWEB)

    Radzieowski, Mathis; Stegemann, Frank; Hoffmann, Rolf-Dieter [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Janka, Oliver [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Oldenburg Univ. (Germany). Inst. fuer Chemie

    2017-07-01

    The five ternary intermetallic compounds M{sub 2}Pt{sub 6}Al{sub 15} (M=Ca, Sc, Y, La, Lu) were prepared from the elements by arc-melting. The crystal structure was determined via single crystal X-ray diffraction. The title compounds crystallize in a superstructure of the RE{sub 0.67}Pt{sub 2}Al{sub 5} type structure (P6{sub 3}/mmc) in the monoclinic crystal system with space group P12{sub 1}/m1 (Sc{sub 2}Pt{sub 6}Al{sub 15}: a=734.19(2), b=1628.96(10), c=734.19(2) pm, β=119.999(3) ; wR=0.0356, 3034 F{sup 2} values, 68 variables). The superstructure can be derived by the superspace formalism using (3+2)D or (3+1)D interpretations of the diffraction data. The structural relation to the subcell structure is discussed on the basis of a group-subgroup scheme. In the crystal structure strongly bonded [Pt{sub 2}Al{sub 4}]{sup δ-} slabs are alternatingly stacked with ordered layers containing M atoms and Al{sub 3} triangles.

  1. Survey and analysis of work structure in nuclear power plants. Final report

    International Nuclear Information System (INIS)

    Bauman, M.B.; Pain, R.F.; Van Cott, H.P.; Davidson, M.K.

    1983-06-01

    Work-structure factors are those factors that relate to the way in which work at all levels in a plant is organized, staffed, managed, rewarded, and perceived by plant personnel. Research over many years has demonstrated that these work-structure factors are closely correlated with organizational effectiveness, safety, and profitability. The work structure of ten nuclear power plants was assessed using questionnaires. Structured critical incident interviews were conducted to verify the questionnaire results. The study revealed that a variety of work-structure factor problem areas do exist in nuclear power plants. The study recommends a prioritized set of candidate research issues to be considered as part of EPRI's Work Structure and Performance Research Program

  2. The tetragonal-monoclinic transformations of zirconia studied by small angle neutron scattering and differential thermal analysis

    International Nuclear Information System (INIS)

    Li, Z.; Epperson, J.E.; Fang, Y.; Chan, S.K.

    1992-08-01

    The tetragonal-monoclinic transformations of zirconia have been studied on pristine single crystals and on their cycled crystallites. Two complementary techniques have been used. Small angle neutron scattering experiments were carried out to monitor the degree of completion of a transformation under equilibrium conditions for collections of 20--30 large crystals using the total internal and external surface area as an indicator. Differential thermal analysis experiments were carried out on smaller single-domain crystals of different sizes individually during heating and cooling to measure the rates of latent heat absorption and emission. The investigation establishes the upper limit of stability of the monoclinic phase, the lower limit of stability of the tetragonal phase, and the coexistence temperature between the two phases. The characteristics of the transformations are also inferred from these experiments

  3. Nonlinear soil-structure interaction analysis of SIMQUAKE II. Final report

    International Nuclear Information System (INIS)

    Vaughan, D.K.; Isenberg, J.

    1982-04-01

    This report describes an analytic method for modeling of soil-structure interaction (SSI) for nuclear power plants in earthquakes and discusses its application to SSI analyses of SIMQUAKE II. The method is general and can be used to simulate a three-dimensional structural geometry, nonlinear site characteristics and arbitrary input ground shaking. The analytic approach uses the soil island concept to reduce SSI models to manageable size and cost. Nonlinear constitutive behavior of the soil is represented by the nonlinear, kinematic cap model. In addition, a debonding-rebonding soil-structure interface model is utilized to represent nonlinear effects which singificantly alter structural response in the SIMQUAKE tests. STEALTH, an explicit finite difference code, is used to perform the dynamic, soil-structure interaction analyses. Several two-dimensional posttest SSI analyses of model containment structures in SIMQUAKE II are performed and results compared with measured data. These analyses qualify the analytic method. They also show the importance of including debonding-rebonding at the soil-structure interface. Sensitivity of structural response to compaction characteristics of backfill material is indicated

  4. Simquake 3: Seismic interactions between building structures and rock-socketed foundations: Final report

    International Nuclear Information System (INIS)

    Howard, G.E.; Chitty, D.E.; Oleck, R.F.

    1988-04-01

    It has long been recognized that soil-structure interaction can significantly influence the earthquake response of massive structures such as nuclear power plant reactor buildings. The linear analysis methods that are widely used to model interaction phenomena can result in often unrecognized safety margins in design for earthquake excitation. Use of improved interaction models which capture nonlinear characteristics of interaction---such as energy dissipation and significant changes in stiffness---can provide realistic predictions of the earthquake loads imposed on nuclear power plant structures and equipment, supplying an improved basis for seismic design review. This report documents the results of a research effort investigating the soil-structure (or structure-media) interaction of reinforced concrete structures founded in backfilled rock sockets. The objectives of the research, which included field testing with semi-scale structural models, were: to examine the influence of the backfilled socket on structural dynamic response; and to develop an experimental data base for the benchmarking of computer simulation procedures

  5. Class I structures license renewal industry report; revision 1. Final report

    International Nuclear Information System (INIS)

    Deng, D.; Renfro, J.; Statton, J.

    1994-07-01

    The U.S. nuclear power industry, through coordination by the Nuclear Management and Resources Council (NUMARC), and sponsorship by the U.S. Department of Energy (DOE) and the Electric Power Research Institute (EPRI), has evaluated age-related degradation effects for a number of major plant systems, structures, and components, in the license renewal technical Industry Reports (IRs). License renewal applicants may choose to reference these IRs in support of their plant-specific license renewal applications, as an equivalent to the integrated plant assessment provisions of the license renewal rule (10 CFR Part 54). This IR provides the technical basis for license renewal for U.S. nuclear power plant Class I structures, with the IR evaluating which structures are Class I. Seventeen structures are explicitly described and evaluated in this IR. These structures are not necessarily classified as Class I at all plants, therefore the license renewal applicant should consult this IR for correct identification

  6. Europium doping in monoclinic KYb(WO{sub 4}){sub 2} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Loiko, P.A. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Vilejshikova, E.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Mateos, X., E-mail: xavier.mateos@urv.cat [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Serres, J.M. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Dunina, E.B.; Kornienko, A.A. [Vitebsk State Technological University, 72 Moskovskaya Ave., Vitebsk 210035 (Belarus); Yumashev, K.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Aguiló, M.; Díaz, F. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain)

    2017-03-15

    We report on a detailed spectroscopic study of Eu{sup 3+} ions in the monoclinic KYb(WO{sub 4}){sub 2} crystal. The polarized room and low-temperature absorption spectra are measured. The maximum σ{sub abs} corresponding to the {sup 7}F{sub 1} → {sup 5}D{sub 1} transition is 1.32×10{sup –20} cm{sup 2} at 534.2 nm with a bandwidth of 0.7 nm (for E||N{sub m}). The Stark sub-levels of the excited mulitplets are determined. A Judd-Ofelt analysis is applied to the Eu{sup 3+}:KYb(WO{sub 4}){sub 2} crystal to determine the probability of spontaneous transitions, radiative lifetimes and luminescence branching ratios. Within the strong configuration interaction (SCI) approximation, the intensity parameters are Ω{sub 2}=4.757, Ω{sub 4}=2.295, Ω{sub 6}=1.644 [10{sup –20} cm{sup 2}] and Δ{sub f}=50160 cm{sup –1}. The radiative lifetime of the {sup 5}D{sub 0} state is 351 µs. The maximum stimulated-emission cross-section corresponding to the {sup 7}F{sub 1} → {sup 5}D{sub 1} transition is 1.44×10{sup –20} cm{sup 2} at 703.2 nm (for E||N{sub m}). Under UV excitation, the Eu{sup 3+}:KYb(WO{sub 4}){sub 2} crystal provides intense red photoluminescence with CIE coordinates, x=0.675, y=0.325.

  7. Final storage of radioactive waste in Germany. Are administrative structures in need of modification?

    International Nuclear Information System (INIS)

    Schneider, Horst

    2011-01-01

    Delays in commissioning the Konrad Mine as a repository for radioactive waste not generating heat, and in exploring the Gorleben salt dome for suitability as a repository for high-level waste generating heat, invite the question whether the legal regulations in place, especially administration and funding of the repository, are suitable for solving current problems or whether they are in need of improvement. The key principles of the back end of the nuclear fuel cycle, final storage included, were laid down as rules in 1976. Execution of the necessary waste management steps, from radioactive waste arisings to their final disposal, was split between private responsibilities and government competences. Final storage, to this day, has been of prime importance. Pursuant to the Atomic Energy Act, the federal government is required to set up facilities for final storage of radioactive waste. The waste management duties incumbent upon private parties, from radioactive waste arisings to delivery, are mainly subject to safety criteria under the Atomic Energy Act and the Radiation Protection Ordinance. As far as administration is concerned, the private parties are free in the way they comply with regulatory requirements. They are required to bear the cost in accordance with the polluter-pays-principle. In the light of the sluggish execution of government tasks from 1976 to this day, the question of improvements has become more acute than ever. This is where assignment offers an approach towards better administration which can be taken at short notice, as assignment implies a reduction in the number of interfaces and clearer responsibilities. However, even the best administration is unable to lead to the repositories required by law if those responsible in government fail to act in accordance with the spirit and letter of the law. (orig.)

  8. Characterization of monoclinic crystals in tablets by pattern-fitting procedure using X-ray powder diffraction data.

    Science.gov (United States)

    Yamamura, Shigeo; Momose, Yasunori

    2003-06-18

    The purpose of this study is to characterize the monoclinic crystals in tablets by using X-ray powder diffraction data and to evaluate the deformation feature of crystals during compression. The monoclinic crystals of acetaminophen and benzoic acid were used as the samples. The observed X-ray diffraction intensities were fitted to the analytic expression, and the fitting parameters, such as the lattice parameters, the peak-width parameters, the preferred orientation parameter and peak asymmetric parameter were optimized by a non-linear least-squares procedure. The Gauss and March distribution functions were used to correct the preferred orientation of crystallites in the tablet. The March function performed better in correcting the modification of diffraction intensity by preferred orientation of crystallites, suggesting that the crystallites in the tablets had fiber texture with axial orientation. Although a broadening of diffraction peaks was observed in acetaminophen tablets with an increase of compression pressure, little broadening was observed in the benzoic tablets. These results suggest that "acetaminophen is a material consolidating by fragmentation of crystalline particles and benzoic acid is a material consolidating by plastic deformation then occurred rearrangement of molecules during compression". A pattern-fitting procedure is the superior method for characterizing the crystalline drugs of monoclinic crystals in the tablets, as well as orthorhombic isoniazid and mannitol crystals reported in the previous paper.

  9. Synthesis of monoclinic Celsian from Coal Fly Ash by using a one-step solid-state reaction process

    Energy Technology Data Exchange (ETDEWEB)

    Long-Gonzalez, D.; Lopez-Cuevas, J.; Gutierrez-Chavarria, C.A.; Pena, P.; Baudin, C.; Turrillas, X. [CINVESTAV, Coahuila (Mexico)

    2010-03-15

    Monoclinic (Celsian) and hexagonal (Hexacelsian) Ba1-xSrxAl{sub 2}Si2O8 solid solutions, where x=0, 0.25, 0.375, 0.5, 0.75 or 1, were synthesized by using Coal Fly Ash (CFA) as main raw material, employing a simple one-step solid-state reaction process involving thermal treatment for 5 h at 850-1300{sup o}C. Fully monoclinic Celsian was obtained at 1200{sup o} C/5 h, for SrO contents of 0.25 {<=} x {<=} 0.75. However, an optimum SrO level of 0.25 {<=} x {<=} 0.375 was recommended for the stabilization of Celsian. These synthesis conditions represent a significant improvement over the higher temperatures, longer times and/or multi-step processes needed to obtain fully monoclinic Celsian, when other raw materials are used for this purpose, according to previous literature. These results were attributed to the role of the chemical and phase constitution of CFA as well as to a likely mineralizing effect of CaO and TiO{sub 2} present in it, which enhanced the Hexacelsian to Celsian conversion.

  10. Structural Studies of Bacterial Enzymes and their Relation to Antibiotic Resistance Mechanisms - Final Paper

    Energy Technology Data Exchange (ETDEWEB)

    Maltz, Lauren [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-08-27

    By using protein crystallography and X-ray diffraction, structures of bacterial enzymes were solved to gain a better understanding of how enzymatic modification acts as an antibacterial resistance mechanism. Aminoglycoside phosphotransferases (APHs) are one of three aminoglycoside modifying enzymes that confer resistance to the aminoglycoside antibiotics via enzymatic modification, rendering many drugs obsolete. Specifically, the APH(2”) family vary in their substrate specificities and also in their preference for the phosphate donor (ADP versus GDP). By solving the structures of members of the APH(2”) family of enzymes, we can see how domain movements are important to their substrate specificity. Our structure of the ternary complex of APH(2”)-IIIa with GDP and kanamycin, when compared to the known structures of APH(2”)-IVa, reveals that there are real physical differences between these two enzymes, a structural finding that explains why the two enzymes differ in their preferences for certain aminoglycosides. Another important group of bacterial resistance enzymes are the Class D β- lactamases. Oxacillinase carbapenemases (OXAs) are part of this enzyme class and have begun to confer resistance to ‘last resort’ drugs, most notably carbapenems. Our structure of OXA-143 shows that the conformational flexibility of a conserved hydrophobic residue in the active site (Val130) serves to control the entry of a transient water molecule responsible for a key step in the enzyme’s mechanism. Our results provide insight into the structural mechanisms of these two different enzymes

  11. Observation of reduced phase transition temperature in N-doped thermochromic film of monoclinic VO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Wan, Meinan; Xiong, Mo [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Li, Neng, E-mail: lineng@whut.edu.cn [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Liu, Baoshun; Wang, Shuo [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Ching, Wai-Yim [Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Zhao, Xiujian, E-mail: opluse@whut.edu.cn [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China)

    2017-07-15

    Highlights: • N-doped VO{sub 2}(M1) thin films have been synthesized by annealing in NH{sub 3} atmosphere. • The phase purity, microstructure and optical property of VO{sub 2} thin film can be regulated by NH{sub 3} concentration. • First-principles calculations have been carried out to study the mechanism of N-doping on energy band structures of VO{sub 2}(M1). • The energy band gaps of VO{sub 2}(M1) are tuned by substitution N-doping or interstitial N-doping. - Abstract: Research on monoclinic (M1) phase of VO{sub 2} has attracted a great of interest for smart coating applications due to its exceptional thermochromic property. Herein, we report the results using a novel approach to synthesize N-doped VO{sub 2}(M1) thin films with high purity by heat treatment in NH{sub 3} atmosphere. The N dopant in the film can be regulated by varying NH{sub 3} concentration during the annealing process. We find that the N atoms are located at the interstitial sites or substitute oxygen atoms, and the V-N bonds in the VO{sub 2} thin films increase with NH{sub 3} concentration. The metal to insulator transition (MIT) temperature (τ{sub c,h}) of the VO{sub 2} thin film is effectively reduced from 80.0 to 62.9 °C, while the solar modulation efficiency (ΔT{sub sol}) and the modulation efficiency at 2000 nm (ΔT{sub 2000nm}) are 7.36% and 55.6% respectively. The band gap of N-doped VO{sub 2} thin films related to MIT (E{sub g1}) is estimated to be as low as 0.18–0.25 eV whereas the band gap associated with the visible transparency (E{sub g2}) is about 1.50–1.58 eV. Based on the highly accurate first-principles calculations, the E{sub g1} of VO{sub 2} (M1) is reduced after substituted or interstitial N-doping, while the E{sub g2} alters with the mode of N-doping, which is excellent agreement with experimental measurement.

  12. Theoretical studies in nuclear reaction and nuclear structure. Final report, January 1, 1975--June 30, 1976

    International Nuclear Information System (INIS)

    Banerjee, M.K.; Griffin, J.J.

    1977-07-01

    Progress in theoretical research is reported under the following readings: (1) few nuclear reactions, Eikonal approximations, and optical models; (2) pion reactions; (3) nuclear structure by reaction studies; (4) nuclear dynamics

  13. Feasibility demonstration of consolidating porous beryllium/carbon structures. Final report

    International Nuclear Information System (INIS)

    Browning, M.J.; Hoover, G.E.; Mueller, J.J.; Hanes, H.D.

    1977-01-01

    A preliminary feasibility study was initiated to determine if porous beryllium structures could be fabricated by consolidating beryllium-coated microballoons into a rigid structure. The target specifications were to coat nominally 1-mm diameter microspheres with 0.5-mil beryllium coatings and then bond into a structure. Because of the very short time period, it was agreeable to use existing or quickly-available materials. The general approach was to apply coatings to carbon or quartz microspheres. Physical vapor deposition and ''snow-balling'' of fine beryllium powder were the two methods investigated. Once the particles were coated, HIP (pressure bonding) and pressureless sintering were to be investigated as methods for consolidating the microballoons. A low level of effort was to be spent to look at means of fabricating an all-carbon structure

  14. Temperature effects on chemical structure and motion in coal. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Maciel, G.E.

    1996-09-30

    The objective of this project was to apply recently developed, state-of-the-art nuclear magnetic resonance (NMR) techniques to examine in situ changes in the chemical structure and molecular/macromolecular motion in coal as the temperature is increased above room temperature. Although alterations in the chemical structure of coal have been studied previously by {sup 13}C NMR, using quenched samples, the goal of this project was to examine these chemical structural changes, and changes in molecular/macromolecular mobility that may precede or accompany the chemical changes, at elevated temperatures, using modern {sup 13}C and {sup 1}H NMR techniques, especially {sup 1}H dipolar-dephasing techniques and related experiments pioneered in the laboratory for examining pyridine-saturated coals. This project consisted of the following four primary segments and related efforts on matters relevant to the first four tasks. (1) {sup 1}H NMR characterization of coal structure and mobility as a function of temperature variation over a temperature range (30--240 C) for which substantial chemical transformations were not anticipated. (2) {sup 1}H NMR characterization of coal structure, mobility and conversion as a function of temperature variation over a temperature range (240--500 C) for which chemical transformations of coal are known to occur. (3) {sup 13}C NMR investigation of coal structure/mobility as a function of temperature over a temperature range (30--240 C) for which substantial chemical transformations were not anticipated. (4) {sup 13}C NMR investigation of coal structure, dynamics and conversion as a function of temperature variation over a range (240--500 C) for which chemical transformations of coal are known to occur. (5) Related matters relevant to the first four tasks: (a) {sup 1}H CRAMPS NMR characterization of oil shales and their kerogen concentrates; and (b) improved quantitation in {sup 13}C MAS characterization of coals.

  15. Seismic safety margins research program. Phase I final report - Major structure response (Project IV)

    International Nuclear Information System (INIS)

    Benda, B.J.; Johnson, J.J.; Lo, T.Y.

    1981-08-01

    The primary task of the Major Structure Response Project within the Seismic Safety Margins Research Program (SSMRP) was to develop detailed finite element models of the Zion Nuclear Power Plant's containment building and auxiliary-fuel-turbine (AFT) complex. The resulting models served as input to the seismic methodology analysis chain. The containment shell was modeled as a series of beam elements with the shear and bending characteristics of a circular cylindrical shell. Masses and rotary inertias were lumped at nodal points; thirteen modes were included in the analysis. The internal structure was modeled with three-dimensional finite elements, with masses again lumped at selected nodes; sixty modes were included in the analysis. The model of the AFT complex employed thin plate and shell elements to represent the concrete shear walls and floor diaphragms, and beam and truss elements to model the braced frames. Because of the size and complexity of the model, and the potentially large number of degrees of freedom, masses were lumped at a limited number of node points. These points were selected so as to minimize the effect of the discrete mass distribution on structural response. One hundred and thirteen modes were extracted. A second objective of Project IV was to investigate the effects of uncertainty and variability on structural response. To this end, four side studies were conducted. Three of them, briefly summarized in this volume, addressed themselves respectively to an investigation of sources of random variability in the dynamic response of nuclear power plant structures; formulation of a methodology for modeling and evaluating the effects of structural uncertainty on predicted modal characteristics of major nuclear power plant structures and substructures; and a preliminary evaluation of nonlinear responses in shear-wall structures. A fourth side study, reported in detail in this volume, quantified variations in dynamic characteristics and seismic

  16. RATU Nuclear power plant structural safety research programme 1990-1994. Final report

    International Nuclear Information System (INIS)

    Rintamaa, R.; Sarkimo, M.

    1995-12-01

    The major part of nuclear energy research in Finland has been organized as five-year nationally coordinated research programmes. The research programme on the Nuclear Power Plant Structural Safety was carried out during the period from 1990 to 1994. The total volume was about 76 person-years and the expenditure about 49 million FIM. Studies on the structural materials in nuclear power plants created the experimental data and background information necessary for the structural integrity assessments of mechanical components. The research was carried out by developing experimental fracture mechanics methods including statistical analysis methods of material property data, and by studying material ageing and, in particular, mechanisms of material deterioration due to neutron irradiation, corrosion and water chemistry. Besides material studies, new testing methods and sensors for the measurement of loading and water chemistry parameters have been developed

  17. Role of structure in ion movement of glasses. Final report, July 1, 1990--December 31, 1995

    International Nuclear Information System (INIS)

    Jain, H.

    1996-05-01

    The ion movement in inorganic glasses is key to their optimum use in various applications such as solid electrolytes, durable nuclear waste form, stable insulation in electronic devices etc. The primary objective of this project was to understand ion movement in relation to the physical structure of inorganic glasses. Five different glass forming systems were selected for systematically varying different aspects of the structure and determining their influence on ion dynamics: (1) binary Rb and K germanate glass series; (2) mixed (Rb, Ag) and (Rb, K) germanate glass series (3) high purity quartz amorphized by neutron irradiation (4) sodium triborate glasses with different melt conditions and (5) heavy metal fluoride glasses. A two-pronged research program was developed: on the one hand dc ionic conductivity and ac relaxation were measured for a variety of oxide and fluoride glasses as a function of composition, temperature and frequency to characterize long and short range ion transport phenomena. The ion movement was also observed in terms of nuclear spin relaxation rate at University of Dortmund, Germany. On the other hand, the structure was characterized by high resolution x-ray photoelectron spectroscopy (XPS) at Lehigh, infra-red (IR) and Raman spectroscopy at National Hellenic Research Foundation, Athens, Greece, and extended x-ray absorption fine structure (EXAFS) experiments at National Synchrotron Light Source, Brookhaven National Laboratory. The most significant results of the project are briefly summarized

  18. Fluid-structure interaction in BWR suppression pool systems. Final report

    International Nuclear Information System (INIS)

    Nickell, R.E.

    1979-09-01

    The discharge of safety relief valves or a severe loss-of-coolant event in a boiling-water-cooled reactor steam supply system triggers a complex pressure suppression system that is based upon sub-surface steam condensation in large pools of water. The physical problems fall into two categories. The first is referred to as vent clearing and describes the process of expelling non-condensables from the system prior to steam flow. The second category covers a variety of phenomena related to the transient overexpansion of a condensable volume and the subsequent inertially-driven volume decrease. The dynamic loading of either event, depending upon fluid-structural design parameters, can be of concern in safety analysis. This report describes the development of a method for calculating the loads and the structural response for both types of problems. The method is embedded in a computer code, called PELE-IC, that couples a two-dimensional, incompressible eulerian fluid algorithm to a finite element shell algorithm. The fluid physics is based upon the SOLA algorithm, which provideds a trial velocity field using the Navier-Stokes equations that is subsequently corrected iteratively so that incompressibility, fluid-structure interface compatibility, and boundary conditions are satisfied. These fluid and fluid-structure algorithms have been extensively verified through calculations of known solutions from the classical literature, and by comparison to air and steam blowdown experiments

  19. Relationship of Sibling Structure and Interaction to Categorization Ability. Final Report.

    Science.gov (United States)

    Cicirelli, Victor G.; And Others

    This study identified behaviors of sibling pairs interacting on a cognitive task and related these behaviors to sibling structure variables (age and sex of each sibling and age spacing between them) and to measure of cognitive abilities of the younger sibling. Subjects were 160 sibling pairs randomly selected from appropriate subpopulations of…

  20. Competing degrees of freedom in nuclear structure theory. Final Report for 1999-2002

    International Nuclear Information System (INIS)

    Johnson, Calvin W.

    2003-01-01

    The central focus of this research was the interplay between three generic classes of degrees of freedom relevant to nuclear structure theory: single-particle degrees of freedom, collective degrees of freedom, and statistical degrees of freedom, which can be thought of as an incoherent mean field or a thermal bath

  1. Final Report of Project Nanometer Structures for Fuel Cells and Displays, etc.

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Qing

    2011-12-15

    Low-energy ion beam bombardment induced self-assembly has been used to form various periodic nano-size wave-ordered structures (WOS). Such WOS can be used as hard etching masks to produce nanowire arrays, trenches etc., on other materials by means of traditional etching or ion sputtering. These periodic nano-size structures have a wide range of applications, including flat panel displays, optical electronics, and clean energy technologies (solar and fuel cells, lithium batteries). In order to achieve high throughput of the above processes, a large area RF-driven multicusp nitrogen ion source has been developed for the application of nitrogen ion beam induced surface modification. An integrated ion beam system, which can house either a large area RF-driven multicusp ion source or a commercially available microwave ion source (Roth & Rau AG Tamiris 400-f) have been designed, manufactured, assembled, and tested.

  2. Final report: ES11: The 23rd Annual Workshop on Electronic Structure Methods

    Energy Technology Data Exchange (ETDEWEB)

    Rappe, Andrew M. [Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Chemistry

    2011-08-31

    ES11: the 23rd Annual Workshop on Electronic Structure Methods was held from June 6-9, 2011 at the University of Pennsylvania. The local organizing committee (see Section II) led by PI Andrew M. Rappe supervised the organization of the conference, before, during, and after the meeting itself. The national organizing committee set the technical program of talks, and provided support and advice in various ways. The conference was well-attended (see Section III). An important feature of this conference was a series of panel discussions (see Section IV) to discuss the field of electronic structure and to set new directions. The technical program was of extraordinarily high quality (see Section V). The host institution, the University of Pennsylvania, provided a supportive environment for this meeting (see Section VI).

  3. Powder-based synthesis of nanocrystalline material components for structural application. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Ilyuschenko, A.F.; Ivashko, V.S.; Okovity, V.A. [Powder Metallurgy Research Inst., Minsk (Belarus)] [and others

    1998-12-01

    Hydroxiapate spray coatings and substrates for implant production as well as multilayered metal ceramic coatings from nanocrystalline materials are a subject of the investigation. The work aims at the improvement of quality of said objects. This study has investigated the processes of hydroxiapatite powder production. Sizes, shapes and relief of initial HA powder surface are analyzed using SEM and TEM. Modes of HA plasma spraying on a substrate from titanium and associated compositions of traditional and nanocrystalline structure are optimized. The quality of the sprayed samples are studied using X-ray phase analysis and metallographic analysis. The results of investigations of bioceramic coating spraying on titanium are theoretically generalized, taking into account obtained experimental data. The results of investigations of ion-beam technology are presented for spraying multilayered coatings consisting of alternating metal-ceramic layers of nanocrystalline structure.

  4. Definition, development, and demonstration of analytical procedures for the structured assessment approach. Final report

    International Nuclear Information System (INIS)

    1979-01-01

    Analytical procedures were refined for the Structural Assessment Approach for assessing the Material Control and Accounting systems at facilities that contain special nuclear material. Requirements were established for an efficient, feasible algorithm to be used in evaluating system performance measures that involve the probability of detection. Algorithm requirements to calculate the probability of detection for a given type of adversary and the target set are described

  5. Computer-assisted modeling: Contributions of computational approaches to elucidating macromolecular structure and function: Final report

    International Nuclear Information System (INIS)

    Walton, S.

    1987-01-01

    The Committee, asked to provide an assessment of computer-assisted modeling of molecular structure, has highlighted the signal successes and the significant limitations for a broad panoply of technologies and has projected plausible paths of development over the next decade. As with any assessment of such scope, differing opinions about present or future prospects were expressed. The conclusions and recommendations, however, represent a consensus of our views of the present status of computational efforts in this field

  6. Morphological studies at subchondral bone structures in human early arthrosis. Final report

    International Nuclear Information System (INIS)

    1992-01-01

    Quantitative histomorphometric studies using an image analysis system were performed simultaneously on hyaline cartilage, calcified cartilage and subchondral cancellous bone of human tibial heads for detailed information about the pathogenesis of arthrosis. Joint structures need to be fully detected in three dimensions since measurement values are more affected by topographical aspects than by either age, or sex, or arthrosin stage. Mechanical factors were found to affect essentially the initiation and progression of arthrosis. Results are demonstrated in detail. (orig.) [de

  7. Design of passive piezoelectric damping for space structures. Final Report Ph.D. Thesis

    Science.gov (United States)

    Hagood, Nesbitt W., IV; Aldrich, Jack B.; Vonflotow, Andreas H.

    1994-01-01

    Passive damping of structural dynamics using piezoceramic electromechanical energy conversion and passive electrical networks is a relatively recent concept with little implementation experience base. This report describes an implementation case study, starting from conceptual design and technique selection, through detailed component design and testing to simulation on the structure to be damped. About 0.5kg. of piezoelectric material was employed to damp the ASTREX testbed, a 500kg structure. Emphasis was placed upon designing the damping to enable high bandwidth robust feedback control. Resistive piezoelectric shunting provided the necessary broadband damping. The piezoelectric element was incorporated into a mechanically-tuned vibration absorber in order to concentrate damping into the 30 to 40 Hz frequency modes at the rolloff region of the proposed compensator. A prototype of a steel flex-tensional motion amplification device was built and tested. The effective stiffness and damping of the flex-tensional device was experimentally verified. When six of these effective springs are placed in an orthogonal configuration, strain energy is absorbed from all six degrees of freedom of a 90kg. mass. A NASTRAN finite element model of the testbed was modified to include the six-spring damping system. An analytical model was developed for the spring in order to see how the flex-tensional device and piezoelectric dimensions effect the critical stress and strain energy distribution throughout the component. Simulation of the testbed demonstrated the damping levels achievable in the completed system.

  8. Nuclear Structure Studies of Exotic Nuclei with Radioactive Ion Beams A Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Winger, Jeff Allen [Mississippi State Univ., Mississippi State, MS (United States)

    2016-04-21

    Beta-decay spectroscopy provides important information on nuclear structure and properties needed to understand topics as widely varied as fundamental nuclear astrophysics to applied nuclear reactor design. However, there are significant limitations of our knowledge due to an inability to experimentally measure everything. Therefore, it is often necessary to rely on theoretical calculations which need to be vetted with experimental results. The focus of this report will be results from experimental research performed by the Principal Investigator (PI) and his research group at Mississippi State University in which the group played the lead role in proposing, implementing, performing and analyzing the experiment. This research was carried out at both the National Superconduction Cyclotron Laboratory (NSCL) at Michigan State University and the Holifield Radioactive Ion Beam Facility (HRIBF) at Oak Ridge National Laboratory. The primary emphasis of the research was the use of \\bdec spectroscopy as a tool to understand the evolution of nuclear structure in neutron-rich nuclei which could then be applied to improve theory and to increase the overall knowledge of nuclear structure.

  9. Combustion of pulverized coal in vortex structures. Final report, October 1, 1993--December 31, 1995

    Energy Technology Data Exchange (ETDEWEB)

    Gollahalli, S.R.; Butuk, N.

    1996-03-01

    The objectives of the project were: (i) to understand the effects of heating one of the streams on the characteristics of shear layers, (ii) to investigate the changes in the characteristics of large scale vortex structures in the shear layer caused by the introduction of inert solid particles in one of the feed streams; (iii) to understand the effects of pyrolyzing solids on the shear layer behavior; and (iv) to study the effects of combustion of particles and their pyrolysis products on the shear layer structure, heat release rate, and pollutant emission characteristics. An experimental facility for generating two-dimensional shear layers containing vortex structures has been designed and fabricated. The experimental facility is essentially a low speed wind tunnel designed to (i) provide two gas streams, initially with uniform velocity profiles and isotropic turbulence, mixing at the end of a splitter plate, (ii) introduce vorticity by passively perturbing one of the streams, (iii) allow heating of one of the streams to temperatures high enough to cause pyrolysis of coal particles, and (iv) provide a natural gas flame in one of the streams to result in ignition and burning of coal particles.

  10. Final COMPASS results on the deuteron spin-dependent structure function g1d and the Bjorken sum rule

    Directory of Open Access Journals (Sweden)

    C. Adolph

    2017-06-01

    Full Text Available Final results are presented from the inclusive measurement of deep-inelastic polarised-muon scattering on longitudinally polarised deuterons using a 6LiD target. The data were taken at 160 GeV beam energy and the results are shown for the kinematic range 1(GeV/c24GeV/c2 in the mass of the hadronic final state. The deuteron double-spin asymmetry A1d and the deuteron longitudinal-spin structure function g1d are presented in bins of x and Q2. Towards lowest accessible values of x, g1d decreases and becomes consistent with zero within uncertainties. The presented final g1d values together with the recently published final g1p values of COMPASS are used to again evaluate the Bjorken sum rule and perform the QCD fit to the g1 world data at next-to-leading order of the strong coupling constant. In both cases, changes in central values of the resulting numbers are well within statistical uncertainties. The flavour-singlet axial charge a0, which is identified in the MS‾ renormalisation scheme with the total contribution of quark helicities to the nucleon spin, is extracted at next-to-leading order accuracy from only the COMPASS deuteron data: a0(Q2=3(GeV/c2=0.32±0.02stat±0.04syst±0.05evol. Together with the recent results on the proton spin structure function g1p, the results on g1d constitute the COMPASS legacy on the measurements of g1 through inclusive spin-dependent deep inelastic scattering.

  11. Theoretical studies in nuclear structure. Final progress report, June 1, 1991--July 31, 1996

    International Nuclear Information System (INIS)

    Marshalek, E.R.

    1997-01-01

    The general purview of the project is the theory of collective motion in atomic nuclei. The chief aim is to elucidate the phenomena of (1) anharmonic multiphonon excitations, and (2) collective tilted rotation, both of which are topics of considerable current interest. In the primary stage of an investigation it is often necessary to develop appropriate mathematical tools, as was the case here. In the next stage, the formalism must be tested on simple soluble models. The work described here is mainly concerned with these two stages. The final stage of realistic applications will require more time, manpower and, of course, the necessary funding. Some planning for this last stage has been carried out and anticipated problems axe briefly discussed. As it turns out, both of the above topics can be approached within the unified framework of a theorem that I developed, called the Cranking Bifurcation Theorem (CBT) to be described below. The CBT can be regarded as an outgrowth of the boson expansion method, which provides a general, and, in principal, exact formalism for treating collective excitations. We begin with a brief discussion of the CBT and then continue on to the applications

  12. Nuclear structure studies at intermediate energy. Final report, September 1992--May 1995

    International Nuclear Information System (INIS)

    Hintz, N.M.

    1995-06-01

    This constitutes a final report for a two-year grant ending 31 December, 1993, and an additional grant of $15,000 for the period 1 January 1993 to 30 September 1994. At the beginning of 1993 the group consisted of the Principal Investigator (N.H.), two full-time Research Associates (A.S. and V.S.), one part-time Research Associate (M.F.) and one graduate Research Assistant (D.M.). At present only the Principal Investigator in continuing. This report covers the period from September 1992 to April 1995. During this period experiment E 352, '' 208 Pb and 60 Ni (p,t) reaction at 120 MeV'' was completed at the Indiana University Cyclotron Facility (IUCF). A Ph.D. has been awarded (D.M.) on the basis of this work and LAMPF (Los Alamos Meson Physics Facility) E 1201, ''The 40 Ca, (p,2p) reaction at 800 MeV''. A paper on the 208 Pb (p,t) experiment is being prepared for publication, In addition, five papers by members of this group, and four with other collaborators have been published since our last report (September 1992). At present we have one approved experiment (E 1201 above) in the LAMPF cue, but it is unlikely that it will ever be scheduled

  13. Cladding and Structural Materials for Advanced Nuclear Energy Systems Final Report

    International Nuclear Information System (INIS)

    Was, G.S.; Allen, T.R.; Ila, D.; Levi, C.; Morgan, D.; Motta, A.; Wang, L.; Wirth, B.

    2011-01-01

    The goal of this consortium is to address key materials issues in the most promising advanced reactor concepts that have yet to be resolved or that are beyond the existing experience base of dose or burnup. The research program consists of three major thrusts: (1) high-dose radiation stability of advanced fast reactor fuel cladding alloys, (2) irradiation creep at high temperature, and (3) innovative cladding concepts embodying functionally-graded barrier materials. This NERI-Consortium final report represents the collective efforts of a large number of individuals over a period of three and a half years and included 9 PIs, 4 scientists, 3 post-docs and 12 students from the seven participating institutions and 8 partners from 5 national laboratories and 3 industrial institutions (see table). University participants met semi-annually and participants and partners met annually for meetings lasting 2-3 days and designed to disseminate and discuss results, update partners, address outstanding issues and maintain focus and direction toward achieving the objectives of the program. The participants felt that this was a highly successful program to address broader issues that can only be done by the assembly of a range of talent and capabilities at a more substantial funding level than the traditional NERI or NEUP grant. As evidence of the success, this group, collectively, has published 20 articles in archival journals and made 57 presentations at international conferences on the results of this consortium.

  14. Improved Structure and Fabrication of Large, High-Power KHPS Rotors - Final Scientific/Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Corren, Dean [Verdant Power, Inc.; Colby, Jonathan [Verdant Power, Inc.; Adonizio, Mary Ann [Verdant Power, Inc.

    2013-01-29

    Verdant Power, Inc, working in partnership with the National Renewable Energy Laboratory (NREL), Sandia National Laboratories (SNL), and the University of Minnesota St. Anthony Falls Laboratory (SAFL), among other partners, used evolving Computational Fluid Dynamics (CFD) and Finite Element Analysis (FEA) models and techniques to improve the structure and fabrication of large, high-power composite Kinetic Hydropower System (KHPS) rotor blades. The objectives of the project were to: design; analyze; develop for manufacture and fabricate; and thoroughly test, in the lab and at full scale in the water, the improved KHPS rotor blade.

  15. Energy-related atomic and molecular structure and scattering studies: Final report

    International Nuclear Information System (INIS)

    1987-01-01

    The general goals of the DOE research concerned the use of molecular beams techniques in the study of atomic and molecular polarizabilities and the study of the interactions between electrons and highly polar molecules. Both of these goals are directly relevant to the general problem of the role played by long-range forces in atomic and molecular physics. Details related to this motivation can be found in the published literature. Here we will describe in general terms the work performed under DOE sponsorship in the atomic beams laboratory at NYU. Our original intent was to exploit techniques developed at NYU, mainly in the study of simple atomic systems, to the more complex atomic and molecular systems that are related to DOE interests. These included the developing understanding of the structure of molecular systems, particularly of alkali halide molecules, and the study of the interactions of electrons with such molecules. The structure experiments would serve as critical experimental benchmarks for computational techniques on molecular properties, including both molecular wave functions and derivative properties of them, such as vibrational and rotational constants, but in particular of molecular electric dipole polarizabilities. We believe that we have at least to some extent fulfilled these goals. 16 refs., 1 fig

  16. Improving Robustness Assessment Methodologies for Structures Impacted by Missiles (IRIS-2012) - Final Report

    International Nuclear Information System (INIS)

    Orbovic, Neb; Blahoainu, Andrei; Sagals, Genadis; Tarallo, Francois; Rambach, Jean-Mathieu; Huerta, Alejandro; White, Andrew; Nevander, Olli; ); Riera, Jorge Daniel; Krauthammer, Ted; Krutzik, Norbert; Arros, Jorma; Rouqand, Alain; Stangenberg, Friedhelm; Schwer, Leonard E.

    2014-01-01

    This report documents the results and conclusions of the second phase of the Integrity and Ageing of Components and Structures Working Group (WGIAGE) activity 'Improving Robustness assessment of structures Impacted by missiles', called IRIS-2012. The objective of the activity was to conduct a post-test benchmark study to improve models and evaluation techniques used in IRIS-2010. The benchmark was open to the new participants and some of IRIS-2010 participants did not take part of IRIS-2012. For this reason the team numbers in two benchmarks are different and to make direct comparisons it is necessary to have both lists. For IRIS-2010 benchmark a series of repeated test was performed: two bending rupture tests and three punching rupture tests. For IRIS-2012 and based on recommendation from IRIS-2010, tri-axial tests and Brazilian tensile test were additionally performed in order to calibrate constitutive models. The benchmark was officially launched in February 2012 with the participation of twenty six teams from twenty different institutions (Safety Authorities, TSOs, Utilities, Vendors, Research Institutes and Consulting Companies), from ten different countries from Europe, North America and Asia (plus 1 international organisation). A three day workshop was convened in October 2012 in Ottawa, Ontario, Canada where each participating team presented and discussed their results and performed simulations. Based on IRIS-2010 results and recommendations, OECD/NEA members recognized that there was a need to continue the work on understanding and improving simulation of structural impact. The goal of the new IRIS-2012 benchmark was to: 1) Update and improve existing FE models, for teams that participated in IRIS-2010, or to create new models for new participants. In order to improve FE models it was requested to: Simulate uni-axial unconfined concrete test and tri-axial concrete tests, using the results provided by IRSN, as well as the Brazilian test (concrete tensile

  17. Micromagnetic Code Development of Advanced Magnetic Structures Final Report CRADA No. TC-1561-98

    Energy Technology Data Exchange (ETDEWEB)

    Cerjan, Charles J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Shi, Xizeng [Read-Rite Corporation, Fremont, CA (United States)

    2017-11-09

    The specific goals of this project were to: Further develop the previously written micromagnetic code DADIMAG (DOE code release number 980017); Validate the code. The resulting code was expected to be more realistic and useful for simulations of magnetic structures of specific interest to Read-Rite programs. We also planned to further the code for use in internal LLNL programs. This project complemented LLNL CRADA TC-840-94 between LLNL and Read-Rite, which allowed for simulations of the advanced magnetic head development completed under the CRADA. TC-1561-98 was effective concurrently with LLNL non-exclusive copyright license (TL-1552-98) to Read-Rite for DADIMAG Version 2 executable code.

  18. Lightweight concrete materials and structural systems for water tanks for thermal storage. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Buckman, R.W. Jr.; Elia, G.G.; Ichikawa, Y.

    1980-12-01

    Thermally efficient hot water storage tanks were designed, fabricated and evaluated. The tanks were made using cellular concrete at a nominal density of 100 lb/ft/sup 3/ for the structural elements and at a 30 lb/ft/sup 3/ density for the insulating elements. Thermal performance testing of the tanks was done using a static decay test since the test procedure specified in ASHRAE 94-77 was not experimentally practical. A series of composition modifications to the cellular concrete mix were investigated and the addition of alkaline resistant glass fibers was found to enhance the mechanical properties at no sacrifice in thermal behavior. Economic analysis indicated that cellular concrete provides a cost-effective insulating material. The total portability of the plant for producing cellular concrete makes cellular concrete amenable to on-site fabrication and uniquely adaptable to retrofit applications.

  19. Characterization of radon penetration of different structural domains of concrete. Final project report

    International Nuclear Information System (INIS)

    Nielson, K.K.; Rogers, V.C.

    1996-05-01

    This report documents the research activities by Rogers and Associates Engineering Corporation on grant DE-FG03-93ER61600 during the funded project period from August 1993 to April 1996. The objective of this research was to characterize the mechanisms and rates of radon gas penetration of the different structural domains of the concrete components of residential floor slabs, walls, and associated joints and penetrations. The research was also to characterize the physical properties of the concretes in these domains to relate their radon resistance to their physical properties. These objectives support the broader goal of characterizing which, if any, concrete domains and associated properties constitute robust barriers to radon and which permit radon entry, either inherently or in ways that could be remediated or avoided

  20. Final Report: Sampling-Based Algorithms for Estimating Structure in Big Data.

    Energy Technology Data Exchange (ETDEWEB)

    Matulef, Kevin Michael [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-02-01

    The purpose of this project was to develop sampling-based algorithms to discover hidden struc- ture in massive data sets. Inferring structure in large data sets is an increasingly common task in many critical national security applications. These data sets come from myriad sources, such as network traffic, sensor data, and data generated by large-scale simulations. They are often so large that traditional data mining techniques are time consuming or even infeasible. To address this problem, we focus on a class of algorithms that do not compute an exact answer, but instead use sampling to compute an approximate answer using fewer resources. The particular class of algorithms that we focus on are streaming algorithms , so called because they are designed to handle high-throughput streams of data. Streaming algorithms have only a small amount of working storage - much less than the size of the full data stream - so they must necessarily use sampling to approximate the correct answer. We present two results: * A streaming algorithm called HyperHeadTail , that estimates the degree distribution of a graph (i.e., the distribution of the number of connections for each node in a network). The degree distribution is a fundamental graph property, but prior work on estimating the degree distribution in a streaming setting was impractical for many real-world application. We improve upon prior work by developing an algorithm that can handle streams with repeated edges, and graph structures that evolve over time. * An algorithm for the task of maintaining a weighted subsample of items in a stream, when the items must be sampled according to their weight, and the weights are dynamically changing. To our knowledge, this is the first such algorithm designed for dynamically evolving weights. We expect it may be useful as a building block for other streaming algorithms on dynamic data sets.

  1. Monoclinic α-Bi2O3 photocatalyst for efficient removal of gaseous NO and HCHO under visible light irradiation

    International Nuclear Information System (INIS)

    Ai Zhihui; Huang Yu; Lee Shuncheng; Zhang Lizhi

    2011-01-01

    Research highlights: → We got the monoclinic α-Bi 2 O 3 powders after the calcinations of the plate-like (BiO) 2 CO 3 precursors at 500 deg. C for 4 h. → The synthetic α-Bi 2 O 3 showed high visible light photocatalytic activity for removal of NO and HCHO. - Abstract: The investigation was focused on the visible-light-driven photocatalytic removal of gaseous NO and HCHO at typical indoor air concentration over synthetic α-Bi 2 O 3 . Monoclinic α-Bi 2 O 3 was synthesized via calcination of hydrothermally prepared (BiO) 2 CO 3 precursor at 500 deg. C for 4 h. The synthetic α-Bi 2 O 3 samples were systematically characterized by XRD, SEM, FT-IR, and UV-vis diffuse reflectance spectra (DRS). The optical band gap energy of the resulting α-Bi 2 O 3 was estimated to be 2.72 eV from the UV-vis absorption spectra. Comparing with the commercial Bi 2 O 3 counterpart, the fabricated α-Bi 2 O 3 showed superior visible-light-induced photocatalytic activity on degradation of nitrogen monoxide (NO) and formaldehyde (HCHO) at typical indoor air concentration. No obvious deactivation of synthetic α-Bi 2 O 3 was observed during the prolonged photocatalytic reaction. This work suggests that the synthesized monoclinic α-Bi 2 O 3 with suitable band gap and high activity is promising photocatalyst for indoor air purification.

  2. Pretreatment of flaxseed protein isolate by high hydrostatic pressure: Impacts on protein structure, enzymatic hydrolysis and final hydrolysate antioxidant capacities.

    Science.gov (United States)

    Perreault, Véronique; Hénaux, Loïc; Bazinet, Laurent; Doyen, Alain

    2017-04-15

    The effect of high hydrostatic pressure (HHP) on flaxseed protein structure and peptide profiles, obtained after protein hydrolysis, was investigated. Isolated flaxseed protein (1%, m/v) was subjected to HHP (600MPa, 5min or 20min at 20°C) prior to hydrolysis with trypsin only and trypsin-pronase. The results demonstrated that HHP treatment induced dissociation of flaxseed proteins and generated higher molecular weight aggregates as a function of processing duration. Fluorescence spectroscopy showed that HHP treatment, as well as processing duration, had an impact on flaxseed protein structure since exposition of hydrophobic amino acid tyrosine was modified. Except for some specific peptides, the concentrations of which were modified, similar peptide profiles were obtained after hydrolysis of pressure-treated proteins using trypsin. Finally, hydrolysates obtained using trypsin-pronase had a greater antioxidant capacity (ORAC) than control samples; these results confirmed that HHP enhanced the generation of antioxidant peptides. Copyright © 2016 Elsevier Ltd. All rights reserved.

  3. Optical and magneto-optical properties of the monoclinic phase of the C{sub 70} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Yaghobi, Mojtaba [Islamic Azad University, Ayatollah Amoli Branch, Amol (Iran, Islamic Republic of); Koohi, Ardavan, E-mail: m.yaghoubi@iauamol.ac.i [Plasma Physics and Nuclear Fusion Research School, Nuclear Science and Technology Research Institute, AEOI, Tehran (Iran, Islamic Republic of)

    2010-12-15

    Using the Hartree-Fock (HF) single-excitation configuration interaction (CI) model in conjunction with the local field method, the dielectric tensor, birefringence coefficient, circular dichroism, refractive index and effects of spatial dispersion on the dispersion relation for transverse normal polariton waves of the monoclinic phase of the C{sub 70} crystal are calculated. Our results indicate that the anisotropy of the C{sub 70} molecule remains in C{sub 70} solids. Also, our results on the effect of spatial dispersion, compared with the non-dispersive case, indicate that the coupling of the transverse electromagnetic field with the first and second excitonic states is very weak.

  4. Synthesis and characterization of monoclinic KGd(WO4)2 particles for non-cubic transparent ceramics

    Science.gov (United States)

    Thangaraju, D.; Durairajan, A.; Balaji, D.; Moorthy Babu, S.

    2013-02-01

    Monoclinic KGd(WO4)2 (KGW) particles were synthesized using polymeric metal complex sol-gel synthesis method. The derived particles were made as colloidal suspension form for better rotation of particles to have optimum response for applied magnetic field. The KGW fine particle suspension was prepared using electrostatic repulsion by electrolyte polymer. Prepared suspension was kept at 2 T and particles were settled using electrophoretic sedimentation using pH adjustment. The derived sediment was dried at 100 °C and the properties were characterized using XRD.

  5. Thermoelectric-Driven Liquid-Metal Plasma-Facing Structures (TELS) Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Ruzic, David [Univ. of Illinois, Urbana-Champaign, IL (United States)

    2016-12-17

    The Thermoelectric-Driven Liquid-Metal Plasma-Facing Structures (TELS) project was able to establish the experimental conditions necessary for flowing liquid metal surfaces in order to be utilized as surfaces facing fusion relevant energetic plasma flux. The work has also addressed additional developments along with progressing along the timeline detailed in the proposal. A no-cost extension was requested to conduct other relevant experiment- specifically regarding the characterization droplet ejection during energetic plasma flux impact. A specially designed trench module, which could accommodate trenches with different aspect ratios was fabricated and installed in the TELS setup and plasma gun experiments were performed. Droplet ejection was characterized using high speed image acquisition and also surface mounted probes were used to characterize the plasma. The Gantt chart below had been provided with the original proposal, indicating the tasks to be performed in the third year of funding. These tasks are listed above in the progress report outline, and their progress status is detailed below.

  6. STRUCTURAL FLUCTUATIONS, ELECTRICAL RESPONSE AND THE RELIABILITY OF NANOSTRUCTURES (FINAL REPORT)

    Energy Technology Data Exchange (ETDEWEB)

    Philip J. Rous; Ellen D. Williams; Michael S. Fuhrer

    2006-07-31

    The goal of the research supported by DOE-FG02-01ER45939 was to synthesize a number of experimental and theoretical approaches to understand the relationship between morphological fluctuations, the electrical response and the reliability (failure) of metallic nanostructures. The primary focus of our work was the study of metallic nanowires which we regard as prototypical of nanoscale interconnects. Our research plan has been to link together these materials properties and behaviors by understanding the phenomenon of, and the effects of electromigration at nanometer length scales. The thrust of our research has been founded on the concept that, for nanostructures where the surface-to-volume ratio is necessarily high, surface diffusion is the dominant mass transport mechanism that governs the fluctuations, electrical properties and failure modes of nanostructures. Our approach has been to develop experimental methods that permit the direct imaging of the electromagnetic distributions within nanostructures, their structural fluctuations and their electrical response. This experimental research is complemented by a parallel theoretical and computational program that describes the temporal evolution of nanostructures in response to current flow.

  7. Surface structure and stereochemical properties of self-assembled monolayer materials. Final Report

    International Nuclear Information System (INIS)

    Scoles, Giacinto

    2006-01-01

    This document reports the progress the authors have made in support of their proposal to generate well-characterized, well-ordered organic surfaces and to impinge upon the array of oriented organic molecules a well-collimated beam of radical atoms at a well-defined angle of incidence. Using the intensity of helium atom diffraction from the organic surface as a measure of the number of unreacted molecules at the surface, the authors will measure the rate of the reaction. They will then vary the angle of incidence of the reactive atom beam and repeat the measurement. In this manner they plan to map out the reactivity of the molecules on the surface as a function of the angle of incidence of the reactive moiety. To carry out this experiment requires that two fields of research be brought together: (1) molecular beam technology and (2) the science/art of growing well-ordered organic surfaces. The first half of this report describes recent helium diffraction results from molecular beam deposited organic monolayers (structural layer characterization work). The second half reports progress in constructing and characterizing the reactive atom (oxygen) beam source.

  8. Super Ball Bot - Structures for Planetary Landing and Exploration, NIAC Phase 2 Final Report

    Science.gov (United States)

    SunSpiral, Vytas; Agogino, Adrian; Atkinson, David

    2015-01-01

    Small, light-weight and low-cost missions will become increasingly important to NASA's exploration goals. Ideally teams of small, collapsible, light weight robots, will be conveniently packed during launch and would reliably separate and unpack at their destination. Such robots will allow rapid, reliable in-situ exploration of hazardous destination such as Titan, where imprecise terrain knowledge and unstable precipitation cycles make single-robot exploration problematic. Unfortunately landing lightweight conventional robots is difficult with current technology. Current robot designs are delicate, requiring a complex combination of devices such as parachutes, retrorockets and impact balloons to minimize impact forces and to place a robot in a proper orientation. Instead we are developing a radically different robot based on a "tensegrity" structure and built purely with tensile and compression elements. Such robots can be both a landing and a mobility platform allowing for dramatically simpler mission profile and reduced costs. These multi-purpose robots can be light-weight, compactly stored and deployed, absorb strong impacts, are redundant against single-point failures, can recover from different landing orientations and can provide surface mobility. These properties allow for unique mission profiles that can be carried out with low cost and high reliability and which minimizes the inefficient dependance on "use once and discard" mass associated with traditional landing systems. We believe tensegrity robot technology can play a critical role in future planetary exploration.

  9. Analysis of forces on core structures during a loss-of-coolant accident. Final report

    International Nuclear Information System (INIS)

    Griggs, D.P.; Vilim, R.B.; Wang, C.H.; Meyer, J.E.

    1980-08-01

    There are several design requirements related to the emergency core cooling which would follow a hypothetical loss-of-coolant accident (LOCA). One of these requirements is that the core must retain a coolable geometry throughout the accident. A possible cause of core damage leading to an uncoolable geometry is the action of forces on the core and associated support structures during the very early (blowdown) stage of the LOCA. An equally unsatisfactory design result would occur if calculated deformations and failures were so extensive that the geometry used for calculating the next stages of the LOCA (refill and reflood) could not be known reasonably well. Subsidiary questions involve damage preventing the operation of control assemblies and loss of integrity of other needed safety systems. A reliable method of calculating these forces is therefore an important part of LOCA analysis. These concerns provided the motivation for the study. The general objective of the study was to review the state-of-the-art in LOCA force determination. Specific objectives were: (1) determine state-of-the-art by reviewing current (and projected near future) techniques for LOCA force determination, and (2) consider each of the major assumptions involved in force determination and make a qualitative assessment of their validity

  10. Monoclinic β-Li{sub 2}TiO{sub 3} nanocrystalline particles employing novel urea assisted solid state route: Synthesis, characterization and sintering behavior

    Energy Technology Data Exchange (ETDEWEB)

    Tripathi, Biranchi M., E-mail: biranchi.barc@gmail.com [Powder Metallurgy Division, Bhabha Atomic Research Centre, Vashi Complex, Navi Mumbai 400705 (India); Mohanty, Trupti; Prakash, Deep [Powder Metallurgy Division, Bhabha Atomic Research Centre, Vashi Complex, Navi Mumbai 400705 (India); Tyagi, A.K. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Sinha, P.K. [Powder Metallurgy Division, Bhabha Atomic Research Centre, Vashi Complex, Navi Mumbai 400705 (India)

    2017-07-15

    Pure phase monoclinic nano-crystalline Li{sub 2}TiO{sub 3} powder was synthesized by a novel urea assisted solid state synthesis method using readily available and economical precursors. A single phase and well crystalline Li{sub 2}TiO{sub 3} powder has been obtained at slightly lower temperature (600–700 °C) and shorter duration (2 h) as compared to the conventional solid state method. The proposed method has significant advantages in comparison to other viable methods mainly in terms of phase purity, powder properties and sinterability. Analysis of chemical composition using inductively coupled plasma atomic emission spectroscopy (ICP-AES) shows no loss of lithium from Li{sub 2}TiO{sub 3} in the proposed method. The emergence of monoclinic Li{sub 2}TiO{sub 3} phase was confirmed by X-ray diffraction (XRD) pattern of as-synthesized powder. The crystallite size of Li{sub 2}TiO{sub 3} powder was calculated to be in the range of 15–80 nm, which varied as a function of urea composition and temperature. The morphology of as-prepared Li{sub 2}TiO{sub 3} powders was examined by scanning electron microscope (SEM). The effect of urea composition on phase and morphology was investigated so as to delineate the role of urea. Upon sintering at < 1000 °C temperature, the Li{sub 2}TiO{sub 3} powder compact attained about 98% of the theoretical density with fine grained (grain size: 2–3 μm) microstructure. It indicates excellent sinter-ability of Li{sub 2}TiO{sub 3} powder synthesized by the proposed method. The fine grained structure is desirable for better tritium breeding performance of Li{sub 2}TiO{sub 3}. Electrochemical impedance spectroscopy at variable temperature showed good electrical properties of Li{sub 2}TiO{sub 3}. The proposed method is simple, anticipated to be cost effective and convenient to realise for large scale production of phase pure nanocrystalline and having significantly enhanced sinter-ability Li{sub 2}TiO{sub 3} powder.

  11. Tetrakis(μ2-2,2-dimethylpropanoato-κ2O,O′bis[(pyridine-κNcopper(II]: a monoclinic polymorph

    Directory of Open Access Journals (Sweden)

    Lailatun Nazirah Ozair

    2010-05-01

    Full Text Available The structure of the dinuclear title complex, [Cu2(C5H9O24(C5H5N2], represents a monoclinic polymorph of the previously reported triclinic form [Blewett et al. (2006. Acta Cryst. E62, m420–m422]. Each carboxylate group is bidentate bridging and the distorted octahedral geometry about each CuII atom is completed by a pyridine N atom and the other Cu atom [Cu...Cu = 2.6139 (7 Å]. In the crystal, molecules are connected into supramolecular chains via π–π interactions formed by the pyridine rings [centroid–centroid distance = 3.552 (3 Å] and these are connected into a two-dimensional array in the ac plane by C—H...π contacts. One of the tert-butyl groups is disordered over two orientations in a 0.734 (6:0.266 (6 ratio.

  12. DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb{sub 2}O{sub 5}:F)

    Energy Technology Data Exchange (ETDEWEB)

    El-Shazly, Tamer S.; Rehim, Sayed S.A. [Ain-Shams University, Chemistry Department, Faculty of Science, Cairo (Egypt); Hassan, Walid M.I. [Cairo University, Chemistry Department, Faculty of Science, Giza (Egypt); Allam, Nageh K. [American University in Cairo, Energy Materials Lab (EML), School of Sciences and Engineering, New Cairo (Egypt)

    2016-09-15

    We report on the effect of fluorine doping on the electronic structure and optical properties of monoclinic niobium pentoxide (B-Nb{sub 2}O{sub 5}) as revealed by the first principles calculations. Density functional theory (DFT) along with generalized gradient approximation (GGA) at the revised Perdew-Burke-Ernzerhof (PBEsol) exchange-correlation functional was used in this study. The band calculations revealed that the studied materials are indirect bandgap semiconductors, with bandgap energies of 2.67 and 2.28 eV for the undoped and F-doped B-Nb{sub 2}O{sub 5}, respectively. Upon doping B-Nb{sub 2}O{sub 5}, the Fermi level shifts towards the conduction band, allowing optical absorption in the visible region with enhanced transmittance in the wavelength range 400-1000 nm. The calculated static refractive index of the undoped B-Nb{sub 2}O{sub 5} is in good agreement with the reported experimental value, which is enhanced upon F-incorporation resulting in cladding properties for the F-doped B-Nb{sub 2}O{sub 5}. Also, the effective mass of free charge carriers increased upon F-doping. The enhanced properties were attributed to the effect of the excessive valent electron of the incorporated F atom. (orig.)

  13. Correlation of Structure, Tunable Colors, and Lifetimes of (Sr, Ca, Ba)Al₂O₄:Eu2+, Dy3+ Phosphors.

    Science.gov (United States)

    Xie, Qidi; Li, Bowen; He, Xin; Zhang, Mei; Chen, Yan; Zeng, Qingguang

    2017-10-18

    (Sr, Ca, Ba)Al₂O₄:Eu 2+ , Dy 3+ phosphors were prepared via a high temperature solid-state reaction method. The correlation of phase structure, optical properties and lifetimes of the phosphors are investigated in this work. For the (Sr, Ca)Al₂O₄:Eu 2+ ,Dy 3+ phosphors, the different phase formation from monoclinic SrAl₂O₄ phase to hexagonal SrAl₂O₄ phase to monoclinic CaAl₂O₄ phase was observed when the Ca content increased. The emission color of SrAl₂O₄:Eu 2+ , Dy 3+ phosphors varied from green to blue. For the (Sr, Ba)Al₂O₄:Eu 2+ , Dy 3+ phosphors, different phase formation from the monoclinic SrAl₂O₄ phase to the hexagonal BaAl₂O₄ phase was observed, along with a shift of emission wavelength from 520 nm to 500 nm. More interestingly, the decay time of SrAl₂O₄:Eu 2+ , Dy 3+ changed due to the different phase formations. Lifetime can be dramatically shortened by the substitution of Sr 2+ with Ba 2+ cations, resulting in improving the performance of the alternating current light emitting diode (AC-LED). Finally, intense LEDs are successfully obtained by combining these phosphors with Ga(In)N near UV chips.

  14. The Goettingen high-Tc superconductivity research pool: the effects of structure and structural defects on the performance of high-Tc superconductors. Final reports

    International Nuclear Information System (INIS)

    1992-02-01

    The compilation presents the final reports prepared by the various teams of the Goettingen research pool for high-Tc superconductivity. The reports are entitled: Structure and phase transition in high-Tc superconductors (Krebs/Freyhardt). Preparation and critical properties of high-Tc superconductors (Freyhardt/Heinemann/Zimmermann). EMC measurements in high-Tc superconductors (Bormann/Noelting). Phase analysis of the various phases observed in the preparation of high-Tc superconductors (Faupel/Hehenkamp). Positron annihilation in high-Tc superconductors (Hehenkamp). Preparation and characterization of thin films consisting of superconducting oxide ceramics (v. Minnigerode/Samwer). High-Tc superconductivity in monocrystals (Winzer/Beuermann). Microwave conductivity in high-Tc superconductors (Helberg). High-resolution structural analyses in high-Tc superconductors (Kupcik/Bente). Synthesis, structural analyses and spectroscopy of high-Tc superconductors (Bente). Synthesis, monocrystal growing, crystal structure of high-Tc superconductors (Schwarzmann). Ion-beam-aided studies in high-Tc superconductors (Uhrmacher). (orig./MM) [de

  15. Final Report for Geometric Analysis for Data Reduction and Structure Discovery DE-FG02-10ER25983, STRIPES award # DE-SC0004096

    Energy Technology Data Exchange (ETDEWEB)

    Vixie, Kevin R. [Washington State Univ., Pullman, WA (United States)

    2014-11-27

    This is the final report for the project "Geometric Analysis for Data Reduction and Structure Discovery" in which insights and tools from geometric analysis were developed and exploited for their potential to large scale data challenges.

  16. Unique Piezoelectric Properties of the Monoclinic Phase in Pb (Zr ,Ti )O3 Ceramics: Large Lattice Strain and Negligible Domain Switching

    Science.gov (United States)

    Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

    2016-01-01

    The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb (Zr ,Ti )O3 ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d33 and the transverse strain constant d31 are calculated to be 520 and -200 pm /V , respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

  17. Unique Piezoelectric Properties of the Monoclinic Phase in Pb(Zr,Ti)O_{3} Ceramics: Large Lattice Strain and Negligible Domain Switching.

    Science.gov (United States)

    Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

    2016-01-15

    The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb(Zr,Ti)O_{3} ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d_{33} and the transverse strain constant d_{31} are calculated to be 520 and -200  pm/V, respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

  18. Zirconium oxide crystal phase: The role of the pH and time to attain the final pH for precipitation of the hydrous oxide

    International Nuclear Information System (INIS)

    Srinivasan, R.; Harris, M.B.; Simpson, S.F.; De Angelis, R.J.; Davis, B.H.

    1988-01-01

    Precipitated hydrous zirconium oxide can be calcined to produce either a monoclinic or tetragonal product. It has been observed that the time taken to attain the final pH of the solution in contact with the precipitate plays a dominant role in determining the crystal structure of the zirconium oxide after calcination at 500 0 C. The dependence of crystal structure on the rate of precipitation is observed only in the pH range 7--11. Rapid precipitation in this pH range yields predominately monoclinic zirconia, whereas slow (8 h) precipitation produces the tetragonal phase. At pH of approximately 13.0, only the tetragonal phase is formed from both slowly and rapidly precipitated hydrous oxide. The present results, together with earlier results, show that both the pH of the supernatant liquid and the time taken to attain this pH play dominant roles in determining the crystal structure of zirconia that is formed after calcination of the hydrous oxide. The factors that determine the crystal phase are therefore imparted in a mechanism of precipitation that depends upon the pH, and it is inferred that it is the hydroxyl concentration that is the dominant factor

  19. Micromechanical Structures Fabrication; FINAL

    International Nuclear Information System (INIS)

    Rajic, S

    2001-01-01

    Work in materials other than silicon for MEMS applications has typically been restricted to metals and metal oxides instead of more ''exotic'' semiconductors. However, group III-V and II-VI semiconductors form a very important and versatile collection of material and electronic parameters available to the MEMS and MOEMS designer. With these materials, not only are the traditional mechanical material variables (thermal conductivity, thermal expansion, Young's modulus, etc.) available, but also chemical constituents can be varied in ternary and quaternary materials. This flexibility can be extremely important for both friction and chemical compatibility issues for MEMS. In addition, the ability to continually vary the bandgap energy can be particularly useful for many electronics and infrared detection applications. However, there are two major obstacles associated with alternate semiconductor material MEMS. The first issue is the actual fabrication of non-silicon micro-devices and the second impediment is communicating with these novel devices. We have implemented an essentially material independent fabrication method that is amenable to most group III-V and II-VI semiconductors. This technique uses a combination of non-traditional direct write precision fabrication processes such as diamond turning, ion milling, laser ablation, etc. This type of deterministic fabrication approach lends itself to an almost trivial assembly process. We also implemented a mechanical, electrical, and optical self-aligning hybridization technique for these alternate-material MEMS substrates

  20. Co-existence of tetragonal and monoclinic phases and multiferroic properties for x ⩽ 0.30 in the (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} system

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Subhash; Singh, Vikash [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India); Kotnala, R.K. [National Physical Laboratory (CSIR), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Ranjan, Rajeev [Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India); Dwivedi, R.K., E-mail: rk.dwivedi@jiit.ac.in [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India)

    2014-11-25

    Highlights: • Synthesis of (1 − x)PbZr{sub 0.52}Ti{sub 0.48}O{sub 3}–(x)BiFeO{sub 3} with x ⩽ 0.30 by sol–gel method. • Structural phase transformation with x has been revealed by Rietveld analysis. • Raman analysis supports structural phase transition. • Occurrence of MC is a strong evidence of magneto-electric coupling. • Enhance magnetization is obtained in the dominant monoclinic phase for x ⩾0.15. - Abstract: Compositions with x ⩽ 0.30 in the system (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} were synthesized by sol–gel method. Rietveld analysis of X-ray diffraction data reveals tetragonal structure (P4mm) for x ⩽ 0.05 and monoclinic (Cm) phase along with the existence of tetragonal phase for 0.10 ⩽ x ⩽ 0.25 and monoclinic phase for x = 0.30. Transformation of E(2TO) and E + B1 vibrational modes in the range 210–250 cm{sup −1} (present for x ⩽ 0.25) into A′ + A″ modes at ∼236 cm{sup −1} for x = 0.30, and occurrence of new vibrational modes A′ and A″ in Raman spectra for x ⩾ 0.10 unambiguously support the presence of monoclinic phase. Occurrence of remnant polarisation and enhanced magnetization with concentration of BiFeO{sub 3} indicates superior multiferroic properties. Variation of magneto-capacitance with applied magnetic field is a strong evidence of magneto-electric multiferroic coupling in these materials.

  1. Local atomic and electronic structure in glassy metallic alloys. Final report, March 1, 1979-May 31, 1982

    International Nuclear Information System (INIS)

    Messmer, R.P.; Wong, J.

    1982-01-01

    The research results reported, represent the first coordinated experimental-theoretical effort to arrive at important local atomic and electronic structure information in glassy alloys. During the three years covered by the contract, significant experimental and theoretical developments have taken place both in the general technical community and at General Electric which have had an important impact on the approach to this problem. This is particularly true in the theoretical area where two important advances, the development of a general Xα-LCAO approach, and the development of a general and accurate effective potential approach for density functional methods, have allowed us to construct a new computational capability which combines these two advances. Two subsections briefly review the experimental and theoretical technical developments, respectively. These developments have changed initial perspectives regarding research on local atomic and electronic structure in glassy metallic alloys. Section II presents a synopsis of our accomplishments during the contract period and Section III contains a more detailed discussion of some of these accomplishments, namely those portions of the work which have been published or submitted for publication at the time of writing this final report

  2. Elevated temperature dependence of the anisotropic visible-to-ultraviolet dielectric function of monoclinic β-Ga2O3

    Science.gov (United States)

    Mock, A.; VanDerslice, J.; Korlacki, R.; Woollam, J. A.; Schubert, M.

    2018-01-01

    We report on the temperature dependence of the dielectric tensor elements of n-type conductive β-Ga2O3 from 22 °C to 550 °C in the spectral range of 1.5 eV-6.4 eV. We present the temperature dependence of the excitonic and band-to-band transition energy parameters using a previously described eigendielectric summation approach [A. Mock et al., Phys. Rev. B 96, 245205 (2017)]. We utilize a Bose-Einstein analysis of the temperature dependence of the observed transition energies and reveal electron coupling with average phonon temperature in excellent agreement with the average over all longitudinal phonon plasmon coupled modes reported previously [M. Schubert et al., Phys. Rev. B 93, 125209 (2016)]. We also report a linear temperature dependence of the wavelength independent Cauchy expansion coefficient for the anisotropic below-band-gap monoclinic dielectric tensor elements.

  3. Correlation of Structure, Tunable Colors, and Lifetimes of (Sr, Ca, Ba)Al2O4:Eu2+, Dy3+ Phosphors

    Science.gov (United States)

    Xie, Qidi; Li, Bowen; He, Xin; Zhang, Mei; Chen, Yan; Zeng, Qingguang

    2017-01-01

    (Sr, Ca, Ba)Al2O4:Eu2+, Dy3+ phosphors were prepared via a high temperature solid-state reaction method. The correlation of phase structure, optical properties and lifetimes of the phosphors are investigated in this work. For the (Sr, Ca)Al2O4:Eu2+, Dy3+ phosphors, the different phase formation from monoclinic SrAl2O4 phase to hexagonal SrAl2O4 phase to monoclinic CaAl2O4 phase was observed when the Ca content increased. The emission color of SrAl2O4:Eu2+, Dy3+ phosphors varied from green to blue. For the (Sr, Ba)Al2O4:Eu2+, Dy3+ phosphors, different phase formation from the monoclinic SrAl2O4 phase to the hexagonal BaAl2O4 phase was observed, along with a shift of emission wavelength from 520 nm to 500 nm. More interestingly, the decay time of SrAl2O4:Eu2+, Dy3+ changed due to the different phase formations. Lifetime can be dramatically shortened by the substitution of Sr2+ with Ba2+ cations, resulting in improving the performance of the alternating current light emitting diode (AC-LED). Finally, intense LEDs are successfully obtained by combining these phosphors with Ga(In)N near UV chips. PMID:29057839

  4. Correlation of Structure, Tunable Colors, and Lifetimes of (Sr, Ca, BaAl2O4:Eu2+, Dy3+ Phosphors

    Directory of Open Access Journals (Sweden)

    Qidi Xie

    2017-10-01

    Full Text Available (Sr, Ca, BaAl2O4:Eu2+, Dy3+ phosphors were prepared via a high temperature solid-state reaction method. The correlation of phase structure, optical properties and lifetimes of the phosphors are investigated in this work. For the (Sr, CaAl2O4:Eu2+,Dy3+ phosphors, the different phase formation from monoclinic SrAl2O4 phase to hexagonal SrAl2O4 phase to monoclinic CaAl2O4 phase was observed when the Ca content increased. The emission color of SrAl2O4:Eu2+, Dy3+ phosphors varied from green to blue. For the (Sr, BaAl2O4:Eu2+, Dy3+ phosphors, different phase formation from the monoclinic SrAl2O4 phase to the hexagonal BaAl2O4 phase was observed, along with a shift of emission wavelength from 520 nm to 500 nm. More interestingly, the decay time of SrAl2O4:Eu2+, Dy3+changed due to the different phase formations. Lifetime can be dramatically shortened by the substitution of Sr2+ with Ba2+ cations, resulting in improving the performance of the alternating current light emitting diode (AC-LED. Finally, intense LEDs are successfully obtained by combining these phosphors with Ga(InN near UV chips.

  5. A first principles study of structural stability, electronic structure and mechanical properties of beryllium alanate BeAlH{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com; Priyanga, G. Sudha; Cinthia, A. Jemmy [Department of physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India); Kanagaprabha, S. [Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu 628003 (India); Iyakutti, K. [Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)

    2015-06-24

    Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of BeAlH{sub 5} for monoclinic crystal structures with two different types of space group namely P2{sub 1} and C{sub 2}/c. Among the considered structures monoclinic (P2{sub 1}) phase is found to be the most stable at ambient condition. The structural phase transition from monoclinic (P2{sub 1}) to monoclinic (C{sub 2}/c) phase is observed in BeAlH{sub 5}. The electronic structure reveals that this compound is insulator. The calculated elastic constants indicate that this material is mechanically stable at ambient condition.

  6. Hydronium perchlorate-dibenzo-18-crown-6 (1/1): monoclinic polymorph

    Czech Academy of Sciences Publication Activity Database

    Pojarová, Michaela; Fejfarová, Karla; Makrlík, E.

    2010-01-01

    Roč. 66, Part 12 (2010), o3341-o3342 ISSN 1600-5368 Institutional research plan: CEZ:AV0Z10100521 Keywords : crystal structure * Jana2006 * polymorph Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.413, year: 2010

  7. Structure of final states with a high transverse momentum$\\pi^{0}$ in proton-proton collisions

    CERN Document Server

    Darriulat, Pierre; Eggert, Karsten; Holder, M; McDonald, K T; Modis, T; Navarria, Francesco Luigi; Seiden, A; Strauss, J; Vesztergombi, G; Williams, E G H; Darriulat, P; Dittmann, P; Eggert, K; Holder, M; Mcdonald, K T; Modis, T; Navarria, F L; Seiden, A; Strauss, J; Vesztergombi, G; Williams, E G H

    1976-01-01

    A study of the final state structure in proton-proton collisions is presented ( square root s=53 GeV) where a large transverse momentum pi /sup 0/(p/sub t/>2 GeV/c) is produced at an angle of 90 degrees . Charged secondaries have been detected and momentum analysed in the split field magnet detector at the CERN Intersecting Storage Rings. The large angular coverage of this detector extends over +or-2.5 units of rapidity and +or-30 degrees of azimuth with respect to the trigger pi /sup 0/, both towards and away from it. In each of these directions, charged particle distributions are presented in rapidity and momentum. In the hemisphere containing the trigger pi /sup 0/ the cross section for inclusive production of large transverse momentum rho /sup +or-/ mesons has been measured. In the opposite hemisphere the data exhibit several features predicted by hard scattering quark- parton models: coplanarity and short-range rapidity correlation for the large transverse momentum secondaries as well as a transverse mom...

  8. Structural Health and Prognostics Management for Offshore Wind Plants; Final Report of Sandia R&D Activities.

    Energy Technology Data Exchange (ETDEWEB)

    Griffith, Daniel Todd [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Wind Energy Technologies Dept.

    2015-04-01

    This final report is a compilation of resear ch efforts - funded by the US Department of Energy Wind and Water Power Technolog ies Office over a four-year period from FY11 through FY14. The goals of this re search program were to develop and evaluate technical innovati ons with promise for maxi mizing revenues and reducing levelized cost of energy (LCOE) for offs hore wind plants - more specifically the goals of the Structural H ealth and Prognostics Management (SHPM) program were to reduce O&M costs and increase energy capture through use of SHPM-based technologies. A technology roadmap was deve loped at the start of the project to guide the research efforts. This roadmap identified and outlined six major research thrust areas each having five stages of ma turity. Research was conducted in each of these thrust areas, as documented throughout this report, although a major focus was on development of damage detection strategi es for the most frequent blade damage conditions and damage mitigation and life-exte nsion strategies via changes in turbine operations (smart loads management). Th e work summarized in this compilation report is the product of the work of many researchers. A summary of the major findings, status of the SHPM Technology Ro admap and recommendations for future work are also provided.

  9. Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

    Science.gov (United States)

    Mock, A.; Korlacki, R.; Knight, S.; Schubert, M.

    2018-04-01

    We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y2SiO5 using generalized spectroscopic ellipsometry from 40-1200 cm-1. Three different crystal cuts, each perpendicular to a principle axis, are investigated. We apply our recently described augmentation of lattice anharmonicity onto the eigendielectric displacement vector summation approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017), 10.1103/PhysRevB.95.165202], and we present and demonstrate the application of an eigendielectric displacement loss vector summation approach with anharmonic broadening. We obtain an excellent match between all measured and model-calculated dielectric function tensor elements and all dielectric loss function tensor elements. We obtain 23 Au and 22 Bu symmetry long-wavelength active transverse and longitudinal optical mode parameters including their eigenvector orientation within the monoclinic lattice. We perform density functional theory calculations and obtain 23 Au symmetry and 22 Bu transverse and longitudinal optical mode parameters and their orientation within the monoclinic lattice. We compare our results from ellipsometry and density functional theory and find excellent agreement. We also determine the static and above reststrahlen spectral range dielectric tensor values and find a recently derived generalization of the Lyddane-Sachs-Teller relation for polar phonons in monoclinic symmetry materials satisfied [M. Schubert, Phys Rev. Lett. 117, 215502 (2016), 10.1103/PhysRevLett.117.215502].

  10. Monoclinic superstructure of Pr{sub 3}Rh{sub 4}Ge{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Vosswinkel, Daniel; Hoffmann, Rolf-Dieter; Greiwe, Magnus; Eul, Matthias; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2016-07-01

    Pr{sub 3}Rh{sub 4}Ge{sub 4} was synthesized by melting of the elements in an arc-melting furnace followed by annealing in a sealed tantalum ampoule in a muffle furnace. Structure refinement was based on temperature dependent single-crystal X-ray diffractometer data. At ambient temperature Pr{sub 3}Rh{sub 4}Ge{sub 4} adopts the U{sub 3}Ni{sub 4}Si{sub 4} type structure with strongly enhanced anisotropic displacement parameters for Rh1. Below 230 K additional reflections start to appear and at 110 K the structure could be described with the (3+1)D superspace group I2/m(α0γ)00; α=1/2, γ=1/2; (Z=2). This commensurately modulated structure could be refined with 1448 F{sup 2} values, 39 variables and residuals of wR=0.0417 for the main reflections and wR=0.1520 for the satellites of 1{sup st} order, [a=408.36(2), b=421.12(3) and c=2504.4(2) pm]. The commensurate description could be transformed to a 3D supercell with space group A2/m and Z=4: a=816.72(2), b=421.12(3), c=2537.5(1) pm, β=99.26(1) , 1448 F{sup 2} values, 69 variables and wR=0.0499. The relation of the U{sub 3}Ni{sub 4}Si{sub 4} type structure, the (3+1)D modulated and the 3D supercell is discussed on the basis of a group-subgroup scheme. Temperature dependent magnetic susceptibility data reveal Curie-Weiss paramagnetism with an experimental moment of 3.72(2) μ{sub B}/Pr atom and a Weiss constant of -12.6(5) K. No magnetic ordering is evident down to 3 K.

  11. Theoretical studies of zirconia and defects in zirconia. Final report

    International Nuclear Information System (INIS)

    Jansen, H.J.F.

    1995-01-01

    Supported by this grant the author has performed total energy electronic structure calculations for cubic, tetragonal, and monoclinic zirconia. The results of these calculations agree with the observed ordering of structures in the phase diagram. He has developed model potentials based on the total energy results. Molecular dynamics calculations using these model potentials give a good description of the phase transitions in and the thermal properties of zirconia

  12. A third monoclinic polymorph of 3,4,5-trihydroxybenzoic acid monohydrate

    Directory of Open Access Journals (Sweden)

    Güneş Demirtaş

    2011-06-01

    Full Text Available The title compound, C7H6O5·H2O, is a new polymorph of the structures reported by Jiang et al. (2000 [Acta Cryst. C56, 594–595] and Okabe et al. (2001 [Acta Cryst. E57, o764–o766]. The gallic acid molecule is essentially planar (r.m.s. deviation = 0.550 Å. An intramolecular O—H...O hydrogen bond occurs in the gallic acid molecule, which is linked to the water molecule by a further O—H...O hydrogen bond. In the crystal, the components are linked by O—H...O hydrogen bonds. The hydrogen-bonding pattern differs from those reported for the previous polymorphs.

  13. High pressure monoclinic phases of Sb{sub 2}Te{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Souza, S.M.; Poffo, C.M.; Triches, D.M. [Departamento de Engenharia Mecanica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Lima, J.C. de, E-mail: fsc1jcd@fisica.ufsc.br [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Grandi, T.A. [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Polian, A.; Gauthier, M. [Physique des Milieux Denses, IMPMC, CNRS-UMR 7590, Universite Pierre et Marie Curie-Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2012-09-15

    The effect of pressure on nanostructured rhombohedral {alpha}-Sb{sub 2}Te{sub 3} (phase I) was investigated using X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 19.2 and 25.5 GPa, respectively. XRD patterns showed two new high pressure phases (named phases II and III). From a Rietveld refinement of XRD patterns of {alpha}-Sb{sub 2}Te{sub 3}, the unit cell volume as a function of pressure was obtained and the values were fitted to a Birch-Murnaghan equation of state (BM-EOS). The best fit was obtained for bulk modulus B{sub 0}=36.1{+-}0.9 GPa and its derivative B{sub 0}{sup Prime }=6.2{+-}0.4 (not fixed). Using the refined structural data for {alpha}-Sb{sub 2}Te{sub 3}, for pressures up to 9.8 GPa, changes in the angle of succession [Te-Sb-Te-Sb-Te], in the interaromic distances of Sb and Te atoms belonging to this angle of succession and in the interatomic distances of atoms located on the c axis were examined. This analysis revealed an electronic topological transition (ETT) along the a and c axes at close to 3.7 GPa. From the RS spectra, the full widths at half maximum (FWHM) of the Raman active modes of {alpha}-Sb{sub 2}Te{sub 3} were plotted as functions of pressure and showed an ETT along the a and c axes at close to 3.2 GPa. The XRD patterns of phases II and III were well reproduced assuming {beta}-Bi{sub 2}Te{sub 3} and {gamma}-Bi{sub 2}Te{sub 3} structures similar to those reported in the literature for {alpha}-Bi{sub 2}Te{sub 3}.

  14. Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

    KAUST Repository

    Harb, Moussab

    2015-01-01

    Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

  15. Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

    KAUST Repository

    Harb, Moussab

    2015-08-26

    Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

  16. Structure of dichloro(4-hydroxy-L-proline)cadmium(II)

    Energy Technology Data Exchange (ETDEWEB)

    Yukawa, Yasuhiko; Inomata, Yoshie; Takeuchi, Toshio [Jochi Univ., Tokyo (Japan). Faculty of Science and Technology; Shimoi, Mamoru; Ouchi, Akira

    1982-10-01

    An X-ray diffraction study of the title complex has been carried out. The crystal is monoclinic, with the space group P2/sub 1/; Z = 2; a = 8.196(4), b = 7.275(3), c = 7.740(4) A, beta = 103.73(4)/sup 0/. Full-matrix least-squares refinements have led to the final R value of 0.030. The structure consists of one-demensional polymers bridged by chlorine atoms and a carboxyl group. Four chlorine atoms coordinate to a cadmium atom and form a square plane. The planes extend in the direction of the b axis like an infinite folding screen, sharing opposite edges. From the trough positions in the zigzag structure, the carboxyl oxygen atoms of 4-hydroxy-L-proline coordinate forkedly to two cadmium atoms. The ligand is a switter ion in the complex.

  17. Formation of secondary phases during deep geological final disposal of research reactor fuel elements. Structure and phase analysis

    International Nuclear Information System (INIS)

    Neumann, Andreas

    2012-01-01

    For the assessment of a confident und sustainable final disposal of high level radioactive waste - fuel elements of german research reactors also account for such waste - in suitable, deep geological facilities, processes of the alteration of the disposed of waste and therefore the formation of the corrosion products, i. e. secondary phases must be well understood considering an accident scenario of a potential water inflow. In order to obtain secondary phases non-irradiated research reactor fuel elements (FR-BE) consisting of UAl x -Al were subjected to magnesium chloride rich brine (brine 2, salt repository) and to clay pore solution, respectively and furthermore of the type U 3 Si 2 -Al were solely subjected to magnesium chloride rich brine. Considering environmental aspects of final repositories the test conditions of the corrosion experiments were adjusted in a way that the temperature was kept constant at 90 C and a reducing anaerobic environment was ensured. As major objective of this research secondary phases, obtained from the autoclave experiments after appropriate processing and grain size separation have been identified and quantified. Powder X-ray diffraction (PXRD) and the application of Rietveld refinement methods allowed the identification of the corrosion products and a quantitative assessment of crystalline and amorphous contents. Scanning and transmission electron microscopy were additionally applied as a complementary method for the characterisation of the secondary phases. The qualitative phase analysis of the preprocessed secondary phases of the systems UAl x -Al and U 3 Si 2 -Al in brine 2 shows many similarities. Lesukite - an aluminium chloro hydrate - was observed for the first time considering the given experimental conditions. Further on different layered structures of the LDH type, iron oxyhydroxide and possibly iron chlorides, uncorroded residues of nuclear fuel and elementary iron were identified as well. Depending on preceding

  18. Monoclinic Cc-phase stabilization in magnetically diluted lead free Na1/2Bi1/2TiO3—Evolution of spin glass like behavior with enhanced ferroelectric and dielectric properties

    Science.gov (United States)

    Thangavelu, Karthik; Asthana, Saket

    2015-09-01

    The effect of magnetic cation substitution on the phase stabilization, ferroelectric, dielectric and magnetic properties of a lead free Na0.5Bi0.5TiO3 (NBT) system prepared by O2 atmosphere solid state sintering were studied extensively. Cobalt (Co) was chosen as the magnetic cation to substitute at the Ti-site of NBT with optimized 2.5 mol%. Rietveld analysis of x-ray diffraction data favours the monoclinic Cc phase stabilization strongly rather than the parent R3c phase. FE-SEM micrograph supports the single phase characteristics without phase segregation at the grain boundaries. The stabilized Cc space group was explained based on the collective local distortion effects due to spin-orbit stabilization at Co3+ and Co2+ functional centres. The phonon mode changes as observed in the TiO6 octahedral modes also support the Cc phase stabilization. The major Co3+-ion presence was revealed from corresponding crystal field transitions observed through solid state diffuse reflectance spectroscopy. The enhanced spontaneous polarization (Ps) from ≅38 μC cm-2 to 45 μC cm-2 could be due to the easy rotation of polarization vector along the {(1\\bar{1}0)}{{pc}} in Cc phase. An increase in static dielectric response (ɛ) from ɛ ≅ 42 to 60 along with enhanced diffusivity from γ ≅ 1.53 to 1.75 was observed. Magneto-thermal irreversibility and their magnetic field dependent ZFC/FC curves suggest the possibility of a spin glass like behaviour below 50 K. The monoclinic Cc phase stabilization as confirmed from structural studies was well correlated with the observed ferroic properties in magnetically diluted NBT.

  19. Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} piezoceramics

    Energy Technology Data Exchange (ETDEWEB)

    Upadhyay, Ashutosh; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2015-04-14

    Results of the room temperature structural studies on (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} ceramics using Rietveld analysis of the powder x-ray diffraction data in the composition range 0.28 ≤ x ≤ 0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4 mm) phases in the composition range 0.33 ≤ x ≤ 0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28 ≤ x ≤ 0.32. The structure for the compositions with x ≥ 0.45 is found to be predominantly tetragonal with space group P4 mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x = .35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size.

  20. Influence of initial annealing on structure evolution and magnetic properties of 3.4% Si non-oriented steel during final annealing

    Energy Technology Data Exchange (ETDEWEB)

    Simões Mendanha Pedrosa, Josiane [Department of Physics, Federal University of Ouro Preto, Ouro Preto MG-3540000 (Brazil); Costa Paolinelli, Sebastião da [Research Department Aperam South America, Praça Primeiro de Maio, 9, Timóteo MG-35180018 (Brazil); Barros Cota, André, E-mail: abcota@ufop.br [Department of Physics, Federal University of Ouro Preto, Ouro Preto MG-3540000 (Brazil)

    2015-11-01

    The effect of the initial annealing on structure evolution and magnetic properties during the final annealing of a 3.4% Si non-oriented grain steel was evaluated. Half of the samples were submitted to initial annealing at 1030 °C before cold rolling and all samples were subjected to final annealing process at temperatures from 540 °C to 1100 °C. The magnetic induction and core loss in the final samples, the microstructure by optical microscopy and the crystallographic texture by X-ray diffraction and EBSD were evaluated. The results show that the samples without initial annealing presented better magnetic properties than the samples with initial annealing, due to the higher ratio between Eta fiber and Gamma fiber volume fractions (Eta/Gamma ratio) in their structure after final annealing. - Highlights: • Texture and magnetic properties of 3.4% Si non-oriented electrical steel were measured. • Without initial annealing, better texture and magnetic properties were obtained. • Good texture and magnetic properties are obtained with Steckel hot band structure.

  1. Development of a design basis tornado and structural design criteria for the Nevada Test Site, Nevada. Final report

    International Nuclear Information System (INIS)

    McDonald, J.R.; Minor, J.E.; Mehta, K.C.

    1975-06-01

    In order to evaluate the ability of critical facilities at the Nevada Test Site to withstand the possible damaging effects of extreme winds and tornadoes, parameters for the effects of tornadoes and extreme winds and structural design criteria for the design and evaluation of structures were developed. The meteorological investigations conducted are summarized, and techniques used for developing the combined tornado and extreme wind risk model are discussed. The guidelines for structural design include methods for calculating pressure distributions on walls and roofs of structures and methods for accommodating impact loads from wind-driven missiles. Calculations for determining the design loads for an example structure are included

  2. Temperature dependence of the dielectric tensor of monoclinic Ga2O3 single crystals in the spectral range 1.0-8.5 eV

    Science.gov (United States)

    Sturm, C.; Schmidt-Grund, R.; Zviagin, V.; Grundmann, M.

    2017-08-01

    The full dielectric tensor of monoclinic Ga2O3 (β-phase) was determined by generalized spectroscopic ellipsometry in the spectral range from 1.0 eV up to 8.5 eV and temperatures in the range from 10 K up to 300 K. By using the oriented dipole approach, the energies and broadenings of the excitonic transitions are determined as a function of the temperature, and the exciton-phonon coupling properties are deduced.

  3. Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

    Science.gov (United States)

    Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

    2016-04-01

    We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

  4. The Application of Structured Job Analysis Information Based on the Position Analysis Questionnaire (PAQ). Final Report No. 9.

    Science.gov (United States)

    McCormick, Ernest J.

    The Position Analysis Questionnaire (PAQ) is a job analysis instrument consisting of 187 job elements organized into six divisions. The PAQ was used in the eight studies summarized in this final report. The studies were: (1) ratings of the attribute requirements of PAQ job elements, (2) a series of principal components analyses of these attribute…

  5. The crystal chemistry and structural analysis of uranium oxide hydrates. Final report, May 15, 1995--December 31, 1997

    International Nuclear Information System (INIS)

    Miller, M.L.; Ewing, R.C.

    1998-01-01

    The purpose of this research program was to develop a thorough understanding of the crystal-chemical and crystal-structural systematics of uranyl oxide hydrates which are the initial corrosion products of the UO 2 in spent nuclear fuel and the principal phases in which actinides occur in the near surface environment. The scope of this program has been expanded to include all inorganic phases in which U 6+ plays a significant structural role; currently 183 phases with known crystal structures

  6. Assessment of the effects of microbially influenced degradation on a massive concrete structure. Final report, Report 5

    International Nuclear Information System (INIS)

    Rogers, R.D.

    1995-01-01

    There is a need to estimate the effect of environmental conditions on construction materials to be used in the repository at Yucca Mountain. Previous reports from this project have demonstrated that it is important to develop an understanding of microbially influenced degradation (MID) development and its influence on massive concrete structures. Further, it has been shown that the most effective way to obtain quantitative data on the effects of MID on the structural integrity of repository concrete is to study manmade, analog structures known to be susceptible to MID. The cooling tower shell located at the Ohaaki Power Station near Wairakei, New Zealand is such a structure

  7. Corrosion protection of Arctic offshore structures: Final report. [Effects of temperature and salinity on required cathodic protection current

    Energy Technology Data Exchange (ETDEWEB)

    Sackinger, W.M.; Rogers, J.C.; Feyk, C.; Theuveny, B.

    1985-10-01

    Results are presented for a research program on corrosion prevention for Arctic offshore structures which are in contact with sea ice for a significant portion of the year. The electrical method most adaptable for structure protection involves the injection of impressed current from several remote anodes buried just beneath the sea floor. The electrical resistivity of annual sea ice as a function of temperature and salinity is presented. Details of the interface layers formed between sea ice and steel in the presence of current injection are shown. A computer program was developed to enable the calculation of protective current density into the structure, in the presence of ice rubble and ridges around the structure. The program and the results of an example calculation are given for a caisson- retained island structure. 81 refs., 103 figs., 3 tabs.

  8. Full-scale tank car rollover tests - survivability of top fittings and top fittings protective structures : final report.

    Science.gov (United States)

    2016-05-01

    Full-scale rollover crash tests were performed on three non-pressure tank carbodies to validate previous analytical work and : determine the effectiveness of two different types of protective structures in protecting the top fittings. The tests were ...

  9. Degradation Factor Approach for Impacted Composite Structural Assessment: MSFC Center Director's Discretionary Fund Final Report, Project No. 96-17

    Science.gov (United States)

    Ortega, R.; Price, J. M.; Fox, D.

    2000-01-01

    This technical memorandum documents the results of the research to develop a concept for assessing the structural integrity of impacted composite structures using the strength degradation factor in conjunction with available finite element tools. For this purpose, a literature search was conducted, a plan for conducting impact testing on two laminates was developed, and a finite element model of the impact process was created. Specimens for the impact testing were fabricated to support the impact testing plan.

  10. Structure of tetrapotassium copper cyclo-triphosphate tetrahydrate

    International Nuclear Information System (INIS)

    Durif, A.; Averbuch-Pouchot, M.T.

    1987-01-01

    CuK 4 (P 3 O 9 ) 2 .4H 2 O, M r =765.84, monoclinic, P2 1 /a, a=8.510(5), b=14.303(8); c=8.487(5) A, β=96.51(2) 0 , V=1026(2) A 3 , Z=2, D x =2.478 Mg m -3 , λ(AgKα)=0.5608A, μ=1.272 mm -1 , F(000)=758, T=293 K, final R=0.028 for 2336 independent reflexions. The crystal structure is built up by double layers of KO n polyhedra alternating with layers of CuO 6 octahedra, both perpendicular to the c axis. The phosphoric anion P 3 O 9 is a trimeric ring. (orig.)

  11. Theoretical research in nuclear structure and nuclear collective motion. Final report, March 1, 1986 - February 28, 1997

    International Nuclear Information System (INIS)

    1997-01-01

    Since what follows is the final report that the author will ever submit to DOE, it seems appropriate to him that it should be a long-term review, since he has received support from DOE and its predecessor agencies since 1957. The report also contains some material from the earliest years of his career. The next three sections contain an account of what the author thinks he has accomplished in the areas of quantum electrodynamics, nuclear forces, meson pair theory, low energy theory, lie algebra, many body theory, and many more physics topic. There follows a bibliography, consistently referred to in the previous sections and a Curriculum vitae for completeness

  12. Final report WP 4.2 : Support Structure Concepts for Deep Water Sites: Deliverable D4.2.8 (WP4: offshore foundations and support structures)

    NARCIS (Netherlands)

    De Vries, W.E.; Vemula, N.K.; Passon, P.; Fischer, T.; Kaufer, D.; Matha, D.; Schmidt, B.; Vorpahl, F.

    2011-01-01

    With the number of offshore wind farms rapidly increasing, in a wide variety of site conditions and using different turbine sizes, the need for alternative support structures other than the conventional monopile structure is apparent and several projects have been realised using other support

  13. Structural response of Paks NPP WWER-440 MW main building complex to blast input motion. Final report

    International Nuclear Information System (INIS)

    1999-01-01

    The Soviet standard design units WWER-440/213 type installed in Paks NPP were not originally designed for a Safe Shutdown Earthquake. At the time of selection of Paks site on the basis of historical earthquake data was supposed that the maximum earthquake is of grade V according MSK-64 scale. This seismicity level had not required any special measures to account for seismic event effects on the Main Building Complex Structure. Current site seismicity studies reveal that the seismic hazard for the site significantly exceeds the originally estimated. In addition the safety rules and seismic code requirements became more rugged. As a part of the activities to increase the seismic safety of the Paks NPP the study on dynamic behaviour of the Main Building Complex Structure has been performed with support of IAEA. The explosion full scale tests were carried out for determining the dynamic behaviour of the structure and for assessment of the Soil Structure Interaction (SSI) effects in the modelling and analysis procedures, used in the dynamic response analyses. The objective of the project was to evaluate the blast response of the WWER-440/213 Main Building Complex at Paks NPP, based on the data available for the soil properties, recorded free-field blast input motion, and structural design. The scope of EQE-Bulgaria study was to conduct a state-of-the-art SSI analysis with a multiple foundations supported model of the Main Building Complex to assess the structure blast response. The analysis was focused on a modelling technique that assess realistically the SSI effects on the dynamic response of a structure supported on multiple foundation instead of simplified, but more conservative techniques. The scope of research was covered splitting the study into the following steps: development of a twin units model for Main Building Complex structure; development of a Low Strain Soil Properties Model; development of SSI Parameters consisting of a Multiple Foundations System

  14. Final COMPASS results on the deuteron spin-dependent structure function g(1)(d) and the Bjorken sum rule

    Czech Academy of Sciences Publication Activity Database

    Adolph, C.; Aghasyan, M.; Akhunzyanov, R.; Alexeev, M.; Alexeev, G. D.; Amoroso, A.; Andrieux, V.; Anfimov, N. V.; Anosov, V.; Augsten, K.; Augustyniak, W.; Austregesilo, A.; Azevedo, C.; Badelek, B.; Balestra, F.; Ball, M.; Barth, J.; Beck, R.; Bedfer, Y.; Bernhard, J.; Bicker, K.; Bielert, E. R.; Birsa, R.; Bodlák, M.; Bordalo, P.; Bradamante, F.; Braun, C.; Bressan, A.; Büchele, M.; Chang, W.-C.; Chatterjee, C.; Chiosso, M.; Choi, I.; Chung, S.U.; Cicuttin, A.; Crespo, M.; Curiel, Q.; Dalla Torre, S.; Dasgupta, S. S.; Dasgupta, S.; Denisov, O.; Dhara, L.; Donskov, S. V.; Doshita, N.; Dreisbach, Ch.; Duic, V.; Dünnweber, W.; Dziewiecki, M.; Efremov, A.; Eversheim, P.D.; Eyrich, W.; Faessler, M.; Ferrero, A.; Finger, M.; Finger jr., M.; Fischer, H.; Franco, C.; Fresne von Hohenesche, N.; Friedrich, J. M.; Frolov, V.; Fuchey, E.; Gautheron, F.; Gavrichtchouk, O. P.; Gerassimov, S.; Giarra, J.; Giordano, A.; Gnesi, I.; Gorzellik, M.; Grabmüller, S.; Grasso, A.; Grosse-Perdekapm, M.; Grube, B.; Grussenmeyer, T.; Guskov, A.; Haas, F.; Hahne, D.; Hamar, G.; von Harrach, D.; Heinsius, F. H.; Heitz, R.; Herrmann, F.; Horikawa, N.; d'Hose, N.; Hsieh, C.-Yu.; Huber, S.; Ishimoto, S.; Ivanov, A.; Ivanshin, Yu.; Iwata, T.; Jarý, V.; Joosten, R.; Jörg, P.; Kabuss, E.; Kerbizi, A.; Ketzer, B.; Khaustov, G. V.; Khokhlov, Yu. A.; Kisselev, Y.; Klein, F.; Klimaszewski, K.; Koivuniemi, J. H.; Kolosov, V. N.; Kondo, K.; Königsmann, K.; Konorov, I.; Konstantinov, V. F.; Kotzinian, A. M.; Kouznetsov, O.; Krämer, M.; Kremser, P.; Krinner, F.; Kroumchtein, Z. V.; Kulinich, Y.; Kunne, F.; Kurek, K.; Kurjata, R. P.; Lednev, A. A.; Lehmann, A.; Levillain, M.; Levorato, S.; Lian, Y.-S.; Lichtenstadt, J.; Longo, R.; Maggiora, A.; Magnon, A.; Makins, N.; Makke, N.; Mallot, G. K.; Marianski, B.; Martin, A.; Marzec, J.; Matoušek, J.; Matsuda, H.; Matsuda, T.; Meshcheryakov, G.; Meyer, M.; Meyer, W.; Mikhailov, Yu. V.; Mikhasenko, M.; Mitrofanov, E.; Mitrofanov, N.; Miyachi, Y.; Nagaytsev, A.; Nerling, F.; Neyret, D.; Nový, J.; Nowak, W. D.; Nukazuka, G.; Nunes, A.S.; Olshevsky, A. G.; Orlov, I.; Ostrick, M.; Panzieri, D.; Parsamyan, B.; Paul, S.; Peng, J.-C.; Pereira, F.; Pešek, M.; Peshekhonov, D. V.; Pierre, N.; Platchkov, S.; Pochodzalla, J.; Polyakov, V. A.; Pretz, J.; Quaresma, M.; Quintans, C.; Ramos, S.; Regali, C.; Reicherz, G.; Riedl, C.; Roskot, M.; Rossiyskaya, N. S.; Ryabchikov, D.; Rybnikov, A.; Rychter, A.; Salač, R.; Samoylenko, V. D.; Sandacz, A.; Santos, C.; Sarkar, S.; Savin, I. A.; Sawada, T.; Sbrizzai, G.; Schiavon, P.; Schmidt, K.; Schmieden, H.; Schönning, K.; Seder, E.; Selyunin, A.; Silva, L.; Sinha, L.; Sirtl, S.; Slunecka, M.; Smolík, J.; Srnka, Aleš; Steffen, D.; Stolarski, M.; Subrt, O.; Šulc, M.; Suzuki, H.; Szabelski, A.; Szameitat, T.; Sznajder, P.; Takekawa, S.; Tasevsky, M.; Tessaro, S.; Tessarotto, F.; Thibaud, F.; Thiel, A.; Tosello, F.; Tskhay, V.; Uhl, S.; Vauth, A.; Veloso, J.; Virius, M.; Vondra, J.; Wallner, S.; Weisrock, T.; Wilfert, M.; Windmolders, R.; Ter Wolbeek, J.; Zaremba, K.; Závada, P.; Zavertyaev, M.; Zemlyanichkina, E.; Zhuravlev, N.; Ziembicki, M.; Zink, A.

    2017-01-01

    Roč. 769, JUNE (2017), s. 34-41 ISSN 0370-2693 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : COMPASS * deep inelastic scattering * spin * structure function * parton helicity distributions Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Nuclear physics Impact factor: 4.807, year: 2016

  15. Polarization Decay Fit for Assured Cathodic Protection of Steel Structures: Final Report on Project F12-AR03

    Science.gov (United States)

    2016-09-01

    other technical reports published by ERDC, visit the ERDC online library at http://acwc.sdp.sirsi.net/client/default. DoD Corrosion Prevention and...vii Unit Conversion Factors...structure. Therefore, polarization data can erroneously show increases or decreases in decay rates purely due to passing rain storms or the

  16. Guided waves based SHM systems for composites structural elements: statistical analyses finalized at probability of detection definition and assessment

    Science.gov (United States)

    Monaco, E.; Memmolo, V.; Ricci, F.; Boffa, N. D.; Maio, L.

    2015-03-01

    Maintenance approaches based on sensorised structures and Structural Health Monitoring systems could represent one of the most promising innovations in the fields of aerostructures since many years, mostly when composites materials (fibers reinforced resins) are considered. Layered materials still suffer today of drastic reductions of maximum allowable stress values during the design phase as well as of costly and recurrent inspections during the life cycle phase that don't permit of completely exploit their structural and economic potentialities in today aircrafts. Those penalizing measures are necessary mainly to consider the presence of undetected hidden flaws within the layered sequence (delaminations) or in bonded areas (partial disbonding); in order to relax design and maintenance constraints a system based on sensors permanently installed on the structure to detect and locate eventual flaws can be considered (SHM system) once its effectiveness and reliability will be statistically demonstrated via a rigorous Probability Of Detection function definition and evaluation. This paper presents an experimental approach with a statistical procedure for the evaluation of detection threshold of a guided waves based SHM system oriented to delaminations detection on a typical wing composite layered panel. The experimental tests are mostly oriented to characterize the statistical distribution of measurements and damage metrics as well as to characterize the system detection capability using this approach. Numerically it is not possible to substitute part of the experimental tests aimed at POD where the noise in the system response is crucial. Results of experiments are presented in the paper and analyzed.

  17. Project investigation and analysis of soil-structure interaction effects in seismic response of NPPs EBO, EMO, Slovakia. Final report

    International Nuclear Information System (INIS)

    Juhasova, E.

    1999-01-01

    The work described in this report was devoted to investigation of expected seismic response of the structures of WWER-440/213 type NPPs, namely Mochovce and Bohunice. Special attention was devoted to the properties of subsoil materials and the transfer of seismic waves from the bedrock to the foundation structures. Theoretical background was elaborated and discussed for wave propagation of surface waves. Alternative procedure was derived for non-linear media accounting for complex modulus theory. Material characteristics of subsoils were investigated for both NPPs. The obtained results were used as a basis for forecasting and calculation of expected seismic response when the time history records from Paks explosion were used an input. It was pointed out that the used procedure, together with previous calculation of subsoil transfer characteristics completed well the comparison with experimental results

  18. Manufacturing Steps for Commercial Production of Nano-Structure Capacitors Final Report CRADA No. TC02159.0

    Energy Technology Data Exchange (ETDEWEB)

    Barbee, T. W. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Schena, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-08-29

    This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and TroyCap LLC, to develop manufacturing steps for commercial production of nano-structure capacitors. The technical objective of this project was to demonstrate high deposition rates of selected dielectric materials which are 2 to 5 times larger than typical using current technology.

  19. Effect of Starting As-cast Structure on the Microstructure-Texture Evolution During Subsequent Processing and Finally Ridging Behavior of Ferritic Stainless Steel

    Science.gov (United States)

    Modak, Pranabananda; Patra, Sudipta; Mitra, Rahul; Chakrabarti, Debalay

    2018-06-01

    Effect of the initial as-cast structure on the microstructure-texture evolution during thermomechanical processing of 409L grade ferritic stainless steel was studied. Samples from the regions of cast slab having `columnar,' `equiaxed,' and a mixture of `columnar' and `equiaxed' grains were subjected to two different processing schedules: one with intermediate hot-band annealing before cold-rolling followed by final annealing, and another without any hot-band annealing. EBSD study reveals that large columnar crystals with cube orientation are very difficult to deform and recrystallize uniformly. Resultant variations in ferrite grain structure and retention of cube-textured band in cold-rolled and annealed sheet contribute to ridging behavior during stretch forming. Initial equiaxed grain structure is certainly beneficial to reduce or even eliminate ridging defect by producing uniform ferrite grain structure, free from any texture banding. Application of hot-band annealing treatment is also advantageous as it can maximize the evolution of beneficial gamma-fiber texture and eliminate the ridging defect in case of completely `equiaxed' starting structure. Such treatment reduces the severity of ridging even if the initial structure contains typically mixed `columnar-equiaxed' grains.

  20. Rietveld refinement of the structures of 1.0 C-S-H and 1.5 C-S-H

    KAUST Repository

    Battocchio, Francesco; Monteiro, Paulo J.M.; Wenk, Hans-Rudolf

    2012-01-01

    Low-Q region Rietveld analyses were performed on C-S-H synchrotron XRD patterns, using the software MAUD. Two different crystal structures of tobermorite 11 Å were used as a starting model: monoclinic ordered Merlino tobermorite, and orthorhombic

  1. Raman spectroscopy study of the tetragonal-to-monoclinic transition in zirconium oxide scales and determination of overall oxygen diffusion by nuclear microanalysis of O18

    International Nuclear Information System (INIS)

    Godlewski, J.; Lambertin, M.; Gros, J.P.; Wadier, J.F.; Weidinger, H.

    1991-01-01

    This paper reports on two allotropic forms of zirconium oxide, monoclinic and tetragonal that have been identified in the scales formed on zirconium alloys. The transition from tetragonal to monoclinic has been followed by Z-ray measurements and Raman laser spectroscopy. Information on the average content of the tetragonal phase was obtained by X-ray diffraction, whereas Raman laser analyses on tapered sections revealed its distribution through the scale thickness. Oxidation exposures were made in an autoclave, using H 2 O 18 and D 2 O 18 to determine the overall diffusion coefficients. In particular, oxide scales have been studied on Zircaloy-4 with three different precipitate sizes, and on a Zr-1Nb alloy, after exposure in an autoclave for between 3 and 100 days. The specimens were analyzed in detail in the vicinity of the kinetics transition point, where the acceleration of corrosion occurs. Raman spectroscopy analyses enabled the crystallographic nature of the ZrO 2 to be determined. Close to the interface, the tetragonal phase content is about 40%, when after the transition the tetragonal phase is transformed into monoclinic. The O 18 diffusion treatment was carried out in an autoclave at 400 degrees C under pressure on specimens previously oxidized for between 3 and 100 days in natural water vapor pressure. The diffusion profiles were determined by nuclear microanalysis using the O 18 (p, α) → N 15 reaction. Based on these profiles, the volume and grain boundary diffusion coefficients were calculated for each material and for each oxidation time

  2. Environmentally-assisted cracking in austenitic light water reactor structural materials. Final report of the KORA-I project

    Energy Technology Data Exchange (ETDEWEB)

    Seifert, H.-P.; Ritter, S

    2009-03-15

    The following document is the final report of the KORA-I project, which was performed at the Paul Scherrer Institute (PSI) between 2006 and 2008 and was funded by the Swiss Nuclear Safety Inspectorate (ENSI). The three sub-projects of KORA-I covered the experimental characterisation of the effect of the reactor coolant environment on fatigue initiation and crack growth in austenitic stainless steels under boiling and pressurised water reactor conditions, the experimental evaluation of the potential and limits of the electrochemical noise measurement technique for the early detection of stress corrosion cracking initiation in austenitic stainless steels under boiling water reactor/normal water chemistry conditions, as well as the characterisation of the stress corrosion crack growth behaviour in the fusion line region of an Alloy 182-low-alloy reactor pressure vessel steel dissimilar metal weld. The main scientific results and major conclusions of the three sub-projects are discussed in three independent parts of this report. (author)

  3. Environmentally-assisted cracking in austenitic light water reactor structural materials. Final report of the KORA-I project

    International Nuclear Information System (INIS)

    Seifert, H.-P.; Ritter, S.

    2009-03-01

    The following document is the final report of the KORA-I project, which was performed at the Paul Scherrer Institute (PSI) between 2006 and 2008 and was funded by the Swiss Nuclear Safety Inspectorate (ENSI). The three sub-projects of KORA-I covered the experimental characterisation of the effect of the reactor coolant environment on fatigue initiation and crack growth in austenitic stainless steels under boiling and pressurised water reactor conditions, the experimental evaluation of the potential and limits of the electrochemical noise measurement technique for the early detection of stress corrosion cracking initiation in austenitic stainless steels under boiling water reactor/normal water chemistry conditions, as well as the characterisation of the stress corrosion crack growth behaviour in the fusion line region of an Alloy 182-low-alloy reactor pressure vessel steel dissimilar metal weld. The main scientific results and major conclusions of the three sub-projects are discussed in three independent parts of this report. (author)

  4. Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase

    Energy Technology Data Exchange (ETDEWEB)

    Chan, Garnet Kin-Lic [Princeton Univ., NJ (United States)

    2017-04-30

    This is the final technical report. We briefly describe some selected results below. Developments in density matrix embedding. DMET is a quantum embedding theory that we introduced at the beginning of the last funding period, around 2012-2013. Since the first DMET papers, which demonstrated proof-of- principle calculations on the Hubbard model and hydrogen rings, we have carried out a number of different developments, including: Extending the DMET technology to compute broken symmetry phases, including magnetic phases and super- conductivity (Pub. 13); Calibrating the accuracy of DMET and its cluster size convergence against other methods, and formulation of a dynamical cluster analog (Pubs. 4, 10) (see Fig. 1); Implementing DMET for ab-initio molecular calculations, and exploring different self-consistency criteria (Pubs. 9, 14); Using embedding to defi ne quantum classical interfaces Pub. 2; Formulating DMET for spectral functions (Pub. 7) (see Fig. 1); Extending DMET to coupled fermion-boson problems (Pub. 12). Together with these embedding developments, we have also implemented a wide variety of impurity solvers within our DMET framework, including DMRG (Pub. 3), AFQMC (Pub. 10), and coupled cluster theory (CC) (Pub. 9).

  5. An Integrated Assessment of Geochemical and Community Structure Determinants of Metal Reduction Rates in Subsurface Sediments. Final report

    International Nuclear Information System (INIS)

    Pfiffner, Susan

    2010-01-01

    The objective of this research was to examine the importance of microbial community structure in influencing uranium reduction rates in subsurface sediments. If the redox state alone is the key to metal reduction, then any organisms that can utilize the oxygen and nitrate in the subsurface can change the geochemical conditions so metal reduction becomes an energetically favored reaction. Thus, community structure would not be critical in determining rates or extent of metal reduction unless community structure influenced the rate of change in redox. Alternatively, some microbes may directly catalyze metal reduction (e.g., specifically reduce U). In this case the composition of the community may be more important and specific types of electron donors may promote the production of communities that are more adept at U reduction. Our results helped determine if the type of electron donor or the preexisting community is important in the bioremediation of metal-contaminated environments subjected to biostimulation. In a series of experiments at the DOE FRC site in Oak Ridge we have consistently shown that all substrates promoted nitrate reduction, while glucose, ethanol, and acetate always promoted U reduction. Methanol only occasionally promoted extensive U reduction which is possibly due to community heterogeneity. There appeared to be limitations imposed on the community related to some substrates (e.g. methanol and pyruvate). Membrane lipid analyses (phospholipids and respiratory quinones) indicated different communities depending on electron donor used. Terminal restriction fragment length polymorphism and clone libraries indicated distinct differences among communities even in treatments that promoted U reduction. Thus, there was enough metabolic diversity to accommodate many different electron donors resulting in the U bioimmobilization.

  6. Comparative analysis of structural concrete quality assurance practices on nine nuclear power plant construction projects. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Willenbrock, J.H.; Thomas, H.R. Jr.; Burati, J.L. Jr.

    1978-06-01

    The basic objective of this research effort was to perform a comparative analysis of the Quality Assurance practices related to the structural concrete phase on nine nuclear power plant projects which are (or have been) under construction in the United States in the past ten years. This analysis identified the response of each Quality Assurance program to the applicable criteria of 10 CFR Part 50, Appendix B as well as to the pertinent regulatory requirements and industry standards. The major emphasis was placed on the construction aspects of the structural concrete phase of each project. The engineering and design aspects were examined whenever they interfaced with the construction aspects. For those aspects of the Quality Assurance system which can be considered managerial in nature (i.e., organizational relationships, types of Quality Assurance programs, corrective action procedures, etc.) an attempt has been made to present the alternative approaches that were identified. For those aspects of the Quality Assurance system which are technical in nature (i.e., the frequency of testing for slump, compressive strength, etc.) an attempt has been made to present a comparative analysis between projects and in relation to the recommended or mandated practices presented in the appropriate industry codes and standards.

  7. Comparative analysis of structural concrete quality assurance practices on nine nuclear power plant construction projects. Final report

    International Nuclear Information System (INIS)

    Willenbrock, J.H.; Thomas, H.R. Jr.; Burati, J.L. Jr.

    1978-06-01

    The basic objective of this research effort was to perform a comparative analysis of the Quality Assurance practices related to the structural concrete phase on nine nuclear power plant projects which are (or have been) under construction in the United States in the past ten years. This analysis identified the response of each Quality Assurance program to the applicable criteria of 10 CFR Part 50, Appendix B as well as to the pertinent regulatory requirements and industry standards. The major emphasis was placed on the construction aspects of the structural concrete phase of each project. The engineering and design aspects were examined whenever they interfaced with the construction aspects. For those aspects of the Quality Assurance system which can be considered managerial in nature (i.e., organizational relationships, types of Quality Assurance programs, corrective action procedures, etc.) an attempt has been made to present the alternative approaches that were identified. For those aspects of the Quality Assurance system which are technical in nature (i.e., the frequency of testing for slump, compressive strength, etc.) an attempt has been made to present a comparative analysis between projects and in relation to the recommended or mandated practices presented in the appropriate industry codes and standards

  8. Structure determination of β- and γ-BaAlF 5 by X-ray and neutron powder diffraction: A model for the α → β γ transitions

    Science.gov (United States)

    Le Bail, Armel; Ferey, Gérard; Mercier, Anne-Marie; De Kozak, Ariel; Samouél, Maurice

    1990-12-01

    β-BaAlF 5 is monoclinic (space group {P2 1}/{n}): a = 5.1517(1), Å, b = 19.5666(4), Å, c = 7.5567(2), Å, β = 92.426(1)°, Z = 8. γ-BaAlF 5 is monoclinic (space group P2 1): a = 5.2584(1), Å, b = 9.7298(2), Å, c = 7.3701(2), Å, β = 90.875(1)°, Z = 4. Both structures are determined ab initio from X-ray powder data; final results are given from neutron powder data refinements ( RI = 0.038, RP = 0.072, and RWP = 0.087 and RI = 0.048, RP = 0.083, and RWP = 0.101 for the β and γ phases, respectively). Like α-BaAlF 5, the β and γ phases are built up from isolated infinite (AlF 5) 2 n- n chains with AlF 6 octahedra sharing corners in a cis-position. Close structural relationships are shown to exist between the BaAl cationic subnetwork of: α-BaAlF 5 and the CrB-type structure; β-BaAlF 5 and the SrAg-type; γ-BaAlF 5 and the FeB-type. The polymorphic transitions are proposed to be topotactic and a displacive mechanism is suggested.

  9. CdWO4 polymorphs: Selective preparation, electronic structures, and photocatalytic activities

    International Nuclear Information System (INIS)

    Yan, Tingjiang; Li, Liping; Tong, Wenming; Zheng, Jing; Wang, Yunjian; Li, Guangshe

    2011-01-01

    This work explored the selective synthesis of polymorphs of CdWO 4 in either tetragonal or monoclinic phase by optimizing the experimental parameters. Systematic characterization indicated that both polymorphs possessed similar spherical morphologies but different structural building blocks. Electronic structures calculations for both polymorphs demonstrated the same constructions of conduction band or valence band, while the conduction band widths of both polymorphs were quite different. Both CdWO 4 polymorphs exhibited good photocatalytic activity for degradation of methyl orange under UV light irradiation. When comparing to some other well-known tungstate oxide materials, the photocatalytic activity was found to follow such a consequence, monoclinic CdWO 4 ∼monoclinic ZnWO 4 >tetragonal CdWO 4 >tetragonal CaWO 4 . The specific photocatalytic activity of monoclinic CdWO 4 was even higher than that of commercial TiO 2 photocatalyst (Degussa P25). The increased activity from the tetragonal CdWO 4 to the monoclinic was consistent with the trend of the decreased symmetry, and this could be explained in terms of the geometric structures and electronic structures for both polymorphs. -- Graphical abstract: Monoclinic CdWO 4 exhibited a much higher photocatalytic activity than the tetragonal form owing to the lower symmetry, more distorted geometric structure, and the dispersive band configuration. Display Omitted Research highlights: → Polymorphs of CdWO 4 in either tetragonal or monoclinic phase were selectively synthesized. → Both polymorphs possessed similar spherical morphologies, while the relevant structural building blocks were different. → Photocatalytic activities of CdWO 4 polymorphs depended strongly on the symmetry, geometric structure, as well as band configuration.

  10. FINAL TECHNICAL REPORT Synthetic, Structural and Mechanistic Investigations of Olefin Polymerization Catalyzed by Early Transition Metal Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Bercaw, John E. [California Institute of Technology

    2014-05-23

    The goal of this project is to develop new catalysts and provide understanding of ligand effects on catalyst composition in order to guide development of superior catalyst systems for polymerization of olefins. Our group is designing and synthesizing new “LX2”,“pincer” type ligands and complexing early transition metals to afford precatalysts. In a collaboration with Hans Brintzinger from the University of Konstanz, we are also examining the structures of the components of catalyst systems obtained from reaction of zirconocene dichlorides with aluminum alkyls and aluminum hydrides. Such systems are currently used commercially to produce polyolefins, but the nature of the active and dormant species as well as the mechanisms of their interconversions are not understood. New information on catalyst design and performance may lead to new types of polymers and/or new chemical transformations between hydrocarbons and transition metal centers, ultimately contributing to the development of catalytic reactions for the production of fuels, commodity and polymeric materials.

  11. Final Project Report: Development of Micro-Structural Mitigation Strategies for PEM Fuel Cells: Morphological Simulations and Experimental Approaches

    Energy Technology Data Exchange (ETDEWEB)

    Wessel, Silvia [Ballard Materials Products; Harvey, David [Ballard Materials Products

    2013-06-28

    The durability of PEM fuel cells is a primary requirement for large scale commercialization of these power systems in transportation and stationary market applications that target operational lifetimes of 5,000 hours and 40,000 hours by 2015, respectively. Key degradation modes contributing to fuel cell lifetime limitations have been largely associated with the platinum-based cathode catalyst layer. Furthermore, as fuel cells are driven to low cost materials and lower catalyst loadings in order to meet the cost targets for commercialization, the catalyst durability has become even more important. While over the past few years significant progress has been made in identifying the underlying causes of fuel cell degradation and key parameters that greatly influence the degradation rates, many gaps with respect to knowledge of the driving mechanisms still exist; in particular, the acceleration of the mechanisms due to different structural compositions and under different fuel cell conditions remains an area not well understood. The focus of this project was to address catalyst durability by using a dual path approach that coupled an extensive range of experimental analysis and testing with a multi-scale modeling approach. With this, the major technical areas/issues of catalyst and catalyst layer performance and durability that were addressed are: 1. Catalyst and catalyst layer degradation mechanisms (Pt dissolution, agglomeration, Pt loss, e.g. Pt in the membrane, carbon oxidation and/or corrosion). a. Driving force for the different degradation mechanisms. b. Relationships between MEA performance, catalyst and catalyst layer degradation and operational conditions, catalyst layer composition, and structure. 2. Materials properties a. Changes in catalyst, catalyst layer, and MEA materials properties due to degradation. 3. Catalyst performance a. Relationships between catalyst structural changes and performance. b. Stability of the three-phase boundary and its effect on

  12. X-Ray Diffraction and μ-Raman Investigation of the Monoclinic-Orthorhombic Phase Transition in Th1-xUx(C2O4)2. 2H2O Solid Solutions

    International Nuclear Information System (INIS)

    Clavier, N.; Dacheux, N.; Clavier, N.; Hingant, N.; Dacheux, N.; Barre, N.; Rivenet, M.; Obbade, S.; Abraham, F.

    2010-01-01

    A complete Th 1-x U x (C 2 O 4 ) 2 . 2H 2 O solid solution was prepared by mild hydrothermal synthesis from a mixture of hydrochloric solutions containing cations and oxalic acid. The crystal structure has been solved from twinned single crystals for x=0, 0. 5, and 1 with monoclinic symmetry, space group C2/c, leading to unit cell parameters of a ≅ to 10. 5 Angstroms, b ≅ 8. 5 Angstrom, and c ≅ 9. 6 Angstrom. The crystal structure consists of a two-dimensional arrangement of actinide centers connected through bis-bidentate oxalate ions forming squares. The actinide metal is coordinated by eight oxygen atoms from four oxalate entities and two water oxygen atoms forming a bi-capped square anti-prism. The connection between the layers is assumed by hydrogen bonds between the water molecules and the oxygen of oxalate of an adjacent layer. Under these conditions, the unit cell contains two independent oxalate ions. From high-temperature μ-Raman and X-ray diffraction studies, the compounds were found to undergo a transition to an orthorhombic form (space group Ccca). The major differences in the structural arrangement concern the symmetry of uranium, which decreases from C2 to D2, leading to a unique oxalate group. Consequently, the ν s (C-O) double band observed in the Raman spectra recorded at room temperature turned into a singlet. This transformation was then used to make the phase transition temperature more precise as a function of the uranium content of the sample. (authors)

  13. X-Ray diffraction and mu-Raman investigation of the monoclinic-orthorhombic phase transition in Th(1-x)U(x)(C(2)O(4))(2).2H(2)O solid solutions.

    Science.gov (United States)

    Clavier, Nicolas; Hingant, Nina; Rivenet, Murielle; Obbade, Saïd; Dacheux, Nicolas; Barré, Nicole; Abraham, Francis

    2010-02-15

    A complete Th(1-x)U(x)(C(2)O(4))(2).2H(2)O solid solution was prepared by mild hydrothermal synthesis from a mixture of hydrochloric solutions containing cations and oxalic acid. The crystal structure has been solved from twinned single crystals for x = 0, 0.5, and 1 with monoclinic symmetry, space group C2/c, leading to unit cell parameters of a approximately 10.5 A, b approximately 8.5 A, and c approximately 9.6 A. The crystal structure consists of a two-dimensional arrangement of actinide centers connected through bis-bidentate oxalate ions forming squares. The actinide metal is coordinated by eight oxygen atoms from four oxalate entities and two water oxygen atoms forming a bicapped square antiprism. The connection between the layers is assumed by hydrogen bonds between the water molecules and the oxygen of oxalate of an adjacent layer. Under these conditions, the unit cell contains two independent oxalate ions. From high-temperature mu-Raman and X-ray diffraction studies, the compounds were found to undergo a transition to an orthorhombic form (space group Ccca). The major differences in the structural arrangement concern the symmetry of uranium, which decreases from C2 to D2, leading to a unique oxalate group. Consequently, the nu(s)(C-O) double band observed in the Raman spectra recorded at room temperature turned into a singlet. This transformation was then used to make the phase transition temperature more precise as a function of the uranium content of the sample.

  14. Use of Video-Projected Structured Clinical Examination (ViPSCE) instead of the traditional oral (Viva) examination in the assessment of final year medical students.

    Science.gov (United States)

    El Shallaly, Gamal; Ali, Eltayeb

    2004-03-01

    Assessment of medical students using the traditional oral (viva) system has been marred by being highly subjective, non-structured, and biased. The use of the objective structured clinical examination (OSCE) would circumvent these disadvantages. The OSCE is, however, costly and time-consuming particularly if used for assessment of large numbers of students. The need for another form of examination that enjoys the advantages of the OSCE while avoiding its disadvantages in the face of limited resources has been the inspiration behind this innovative approach. (1) To identify the characteristics of the new Video-Projected Structured Clinical Examination (ViPSCE). (2) To compare the acceptability of ViPSCE and OSCE by students and tutors. (3) To compare the time-effectiveness of ViPSCE and OSCE. We used a slide video projection to assess the surgical knowledge, problem solving and management abilities of 112 final year medical students at Alazhari University, Khartoum, Sudan. Students completed evaluation forms at the end of the examination. The administration of the ViPSCE was smooth and straightforward. Feedback of the students showed that they preferred the ViPSCE to both traditional oral (viva) examination and OSCE. The examination time was 2 hours using video projection compared to the 6 hours that it used to take a class of 112 students to complete a classical OSCE. The ViPSCE is a better replacement for the traditional oral exam. It is much less time- consuming than traditional OSCE.

  15. Ab initio electronic band structure study of III-VI layered semiconductors

    Science.gov (United States)

    Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés

    2013-08-01

    We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.

  16. Structural transformations in Mn2NiGa due to residual stress

    International Nuclear Information System (INIS)

    Singh, Sanjay; Maniraj, M.; D'Souza, S. W.; Barman, S. R.; Ranjan, R.

    2010-01-01

    Powder x-ray diffraction study of Mn 2 NiGa ferromagnetic shape memory alloy shows the existence of a 7M monoclinic modulated structure at room temperature (RT). The structure of Mn 2 NiGa is found to be highly dependent on residual stress. For higher stress, the structure is tetragonal at RT, and for intermediate stress it is 7M monoclinic. However, only when the stress is considerably relaxed, the structure is cubic, as is expected at RT since the martensitic transition temperature is 230 K.

  17. Oxygen self-diffusion mechanisms in monoclinic Zr O2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

    Science.gov (United States)

    Yang, Jing; Youssef, Mostafa; Yildiz, Bilge

    2018-01-01

    In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of oxygen interstitials by using the calculated migration barriers. Kinetic Monte Carlo simulations were used to calculate diffusivities of oxygen vacancies by distinguishing the threefold- and fourfold-coordinated lattice oxygen. By combining the equilibrium defect concentrations obtained in our previous work together with the herein calculated diffusivity of each defect species, we present the resulting oxygen self-diffusion coefficients and the corresponding atomistically resolved transport mechanisms. The predicted effective migration barriers and diffusion prefactors are in reasonable agreement with the experimentally reported values. This work provides insights into oxygen diffusion engineering in Zr O2 -related devices and parametrization for continuum transport modeling.

  18. Dielectric tensor of monoclinic Ga2O3 single crystals in the spectral range 0.5–8.5 eV

    Directory of Open Access Journals (Sweden)

    C. Sturm

    2015-10-01

    Full Text Available The dielectric tensor of Ga2O3 in the monoclinic (β phase was determined by generalized spectroscopic ellipsometry in a wide spectral range from 0.5 eV to 8.5 eV as well as by density functional theory calculations combined with many-body perturbation theory including quasiparticle and excitonic effects. The dielectric tensors obtained by both methods are in excellent agreement with each other and the observed transitions in the dielectric function are assigned to the corresponding valence bands. It is shown that the off-diagonal element of the dielectric tensor reaches values up to |εxz| ≈ 0.30 and cannot be neglected. Even in the transparent spectral range where it is quite small (|εxz| < 0.02 it causes a rotation of the dielectric axes around the symmetry axis of up to 20°.

  19. Electron effective mass in Sn-doped monoclinic single crystal β-gallium oxide determined by mid-infrared optical Hall effect

    Science.gov (United States)

    Knight, Sean; Mock, Alyssa; Korlacki, Rafał; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

    2018-01-01

    The isotropic average conduction band minimum electron effective mass in Sn-doped monoclinic single crystal β-Ga2O3 is experimentally determined by the mid-infrared optical Hall effect to be (0.284 ± 0.013)m0 combining investigations on (010) and ( 2 ¯01 ) surface cuts. This result falls within the broad range of values predicted by theoretical calculations for undoped β-Ga2O3. The result is also comparable to recent density functional calculations using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional, which predict an average effective mass of 0.267m0. Within our uncertainty limits, we detect no anisotropy for the electron effective mass, which is consistent with most previous theoretical calculations. We discuss upper limits for possible anisotropy of the electron effective mass parameter from our experimental uncertainty limits, and we compare our findings with recent theoretical results.

  20. A monoclinic polymorph of (1E,5E)-1,5-bis­(2-hy­droxy­benzyl­idene)thio­carbono­hydrazide

    Science.gov (United States)

    Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2011-01-01

    The title compound, C15H14N4O2S, is a derivative of thio­ureadihydrazide. In contrast to the previously reported polymorph (ortho­rhom­bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P21/n, Z = 4). The mol­ecule shows non-crystallographic C 2 as well as approximate C s symmetry. Intra­molecular bifurcated O—H⋯(N,S) hydrogen bonds, are present. In the crystal, inter­molecular N—H⋯S hydrogen bonds and C—H⋯π contacts connect the mol­ecules into undulating chains along the b axis. The shortest centroid–centroid distance between two aromatic systems is 4.5285 (12) Å. PMID:22091213

  1. A monoclinic polymorph of (1E,5E)-1,5-bis-(2-hy-droxy-benzyl-idene)thio-carbono-hydrazide.

    Science.gov (United States)

    Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard

    2011-08-01

    The title compound, C(15)H(14)N(4)O(2)S, is a derivative of thio-ureadihydrazide. In contrast to the previously reported polymorph (ortho-rhom-bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P2(1)/n, Z = 4). The mol-ecule shows non-crystallographic C(2) as well as approximate C(s) symmetry. Intra-molecular bifurcated O-H⋯(N,S) hydrogen bonds, are present. In the crystal, inter-molecular N-H⋯S hydrogen bonds and C-H⋯π contacts connect the mol-ecules into undulating chains along the b axis. The shortest centroid-centroid distance between two aromatic systems is 4.5285 (12) Å.

  2. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Gurney, Kevin R. [Arizona Univ., Mesa, AZ (United States)

    2015-01-12

    This document constitutes the final report under DOE grant DE-FG-08ER64649. The organization of this document is as follows: first, I will review the original scope of the proposed research. Second, I will present the current draft of a paper nearing submission to Nature Climate Change on the initial results of this funded effort. Finally, I will present the last phase of the research under this grant which has supported a Ph.D. student. To that end, I will present the graduate student’s proposed research, a portion of which is completed and reflected in the paper nearing submission. This final work phase will be completed in the next 12 months. This final workphase will likely result in 1-2 additional publications and we consider the results (as exemplified by the current paper) high quality. The continuing results will acknowledge the funding provided by DOE grant DE-FG-08ER64649.

  3. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    DeTar, Carleton [P.I.

    2012-12-10

    This document constitutes the Final Report for award DE-FC02-06ER41446 as required by the Office of Science. It summarizes accomplishments and provides copies of scientific publications with significant contribution from this award.

  4. A conceptual design and structural stabilities of in-pit assembly tools for the completion of final sector assembly at tokamak hall

    International Nuclear Information System (INIS)

    Nam, K.O.; Park, H.K.; Kim, D.J.; Ahn, H.J.; Kim, K.K.; Im, K.; Shaw, R.

    2010-01-01

    The final assembly of main components of the International Thermonuclear Experimental Reactor (ITER) tokamak, Vacuum Vessel (VV) and Toroidal Field Coils (TFCs), is achieved by the sequential assembly of the nine sub-assembled 40 o sectors in tokamak pit. Each sub-assembled 40 o sector is composed of one VV 40 o sector, two TFCs, and in-between Vacuum Vessel Thermal Shield (VVTS) segments. Sub-assembly is carried out in the assembly building and then the sub-assembled sectors are transferred into tokamak pit, in sequence, to complete sector assembly. The role of in-pit assembly tool is to support and align the sub-assembled sectors in tokamak pit. It also plays the role of reference datum during assembly until the completion of main components assembly. Korea Domestic Agency (KO DA) has developed the conceptual design of most ITER purpose-built assembly tools under the collaboration with the ITER Organization. Among the conceptual designs carried out, this paper describes the function, the structure, the selected material and the design results of the in-pit assembly tools comprising central column, radial beams and their supports, TF inner supports and in-pit working floor. The results of structural analysis using ANSYS for the various loading cases are given as well. The resultant stresses and deflections turned out to fall within the allowable ranges.

  5. The Synthesis and Crystal Structure of Two New Hydrazone Compounds

    Directory of Open Access Journals (Sweden)

    Li-Hua Wang

    2016-05-01

    Full Text Available Two new hydrazone compounds, 4-formylimidazole-4-hydroxybenzhydrazone dihydrate (1 and 2-nitrobenzaldehyde-2-furan formylhydrazone (2, were synthesized via the classical synthesis method. Their structure was determined via elemental analysis and X-ray single crystal diffraction analysis. Compound 1 crystallizes in triclinic, space group P-1 with a = 7.0321(14 Å, b = 7.3723(15 Å, c = 13.008(3 Å, α = 98.66(3°, β = 101.69(3°, γ = 92.25(3°, V = 651.2(2 Å3, Z = 2, Dc = 1.358 g·cm−3, μ = 0.106 mm−1, F(000 = 280, and final R1 = 0.0564, wR2 = 0.1420. Compound 2 crystallizes in monoclinic, space group P21/c with a = 17.3618(9 Å, b = 9.1506(4 Å, c = 15.5801(7 Å, β = 104.532(5°, V = 2396.05(19 Å3, Z = 8, Dc = 1.437 g·cm−3, μ = 0.111 mm−1, F(000 = 1072, and final R1 = 0.0633, wR2 = 0.1649. Compound 1 forms a 2D-layered structure via the interactions of 1D chains and Compound 2 forms a 3D network structure via the interactions of 1D chains.

  6. Narrative Finality

    Directory of Open Access Journals (Sweden)

    Armine Kotin Mortimer

    1981-01-01

    Full Text Available The cloturai device of narration as salvation represents the lack of finality in three novels. In De Beauvoir's Tous les hommes sont mortels an immortal character turns his story to account, but the novel makes a mockery of the historical sense by which men define themselves. In the closing pages of Butor's La Modification , the hero plans to write a book to save himself. Through the thrice-considered portrayal of the Paris-Rome relationship, the ending shows the reader how to bring about closure, but this collective critique written by readers will always be a future book. Simon's La Bataille de Pharsale , the most radical attempt to destroy finality, is an infinite text. No new text can be written. This extreme of perversion guarantees bliss (jouissance . If the ending of De Beauvoir's novel transfers the burden of non-final world onto a new victim, Butor's non-finality lies in the deferral to a future writing, while Simon's writer is stuck in a writing loop, in which writing has become its own end and hence can have no end. The deconstructive and tragic form of contemporary novels proclaims the loss of belief in a finality inherent in the written text, to the profit of writing itself.

  7. Attitudes towards a final repository for the spent nuclear fuel. Structure and causes; Attityd till slutfoervar av anvaent kaernbraensle. Struktur och orsaker

    Energy Technology Data Exchange (ETDEWEB)

    Sjoeberg, Lennart (Stockholm School of Economics (Sweden). Center for Risk Research)

    2008-09-15

    This report presents the results of a questionnaire survey of attitudes towards a final repository for the spent nuclear fuel. The questionnaire was mailed to 3,000 persons. Participants were young and older people in Oskarshamn municipality and Oesthammar municipality as well as in the rest of the country. Fifty-one percent responded. The questionnaire included a large number of questions of possible relevance for understanding the structure of and reasons for the person's attitude towards a final repository. Questions concerning nuclear power were dealt with in a special section. Men were more positively disposed towards a repository than women, older people more than young. The gender differences are mainly attributable to the variation in attitude towards nuclear power and concern about nuclear accidents. In the case of older people, interest was also a factor. Young people were not as interested in the issue. The most important factor in determining the attitude towards a final repository was the benefit it was expected to bring to the municipality. Moral and emotional aspects were also important. Risk played a relatively subordinate role. Social aspects were very important: those who frequently spoke with people who were positively disposed tended to be positive themselves, and vice versa for those who were negative. This factor could explain some of the gender differences in attitude. Attitudes in Oskarshamn were slightly more positive than in Oesthammar, probably due to the fact that the residents in Oskarshamn had a greater sense of participation in the municipality's decision in the matter. Information from SKB was also found to be an important factor for the differences in attitude between the municipalities. Eight percentage points more people had received information in Oskarshamn than in Oesthammar. The difference may be small, but it exists and does appear to be of some importance. Attitudes in Oskarshamn and Oesthammar continued to be much

  8. Weak-anisotropy moveout approximations for P-waves in homogeneous layers of monoclinic or higher anisotropy symmetries

    Czech Academy of Sciences Publication Activity Database

    Farra, V.; Pšenčík, Ivan; Jílek, P.

    2016-01-01

    Roč. 81, č. 2 (2016), C39-C59 ISSN 0016-8033 R&D Projects: GA ČR(CZ) GAP210/11/0117 Institutional support: RVO:67985530 Keywords : anisotropy * P-wave * travel time * moveout Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 2.391, year: 2016

  9. Crystal structure and phase transitions of sodium potassium niobate perovskites

    Science.gov (United States)

    Tellier, J.; Malic, B.; Dkhil, B.; Jenko, D.; Cilensek, J.; Kosec, M.

    2009-02-01

    This paper presents the crystal structure and the phase transitions of K xNa 1- xNbO 3 (0.4 ≤ x ≤ 0.6). X-ray diffraction measurements were used to follow the change of the unit-cell parameters and the symmetry in the temperature range 100-800 K. At room temperature all the compositions exhibited a monoclinic metric of the unit cell with a small monoclinic distortion (90.32° ≤ β ≤ 90.34°). No major change of symmetry was evidenced in the investigated compositional range, which should be characteristic of the morphotropic phase-boundary region. With increasing temperature, the samples underwent first-order monoclinic-tetragonal and tetragonal-cubic transitions. Only the potassium-rich phases were rhombohedral at 100 K.

  10. Systematic investigation of drip stains on apparel fabrics: The effects of prior-laundering, fibre content and fabric structure on final stain appearance.

    Science.gov (United States)

    de Castro, Therese C; Taylor, Michael C; Kieser, Jules A; Carr, Debra J; Duncan, W

    2015-05-01

    Bloodstain pattern analysis is the investigation of blood deposited at crime scenes and the interpretation of that pattern. The surface that the blood gets deposited onto could distort the appearance of the bloodstain. The interaction of blood and apparel fabrics is in its infancy, but the interaction of liquids and apparel fabrics has been well documented and investigated in the field of textile science (e.g. the processes of wetting and wicking of fluids on fibres, yarns and fabrics). A systematic study on the final appearance of drip stains on torso apparel fabrics (100% cotton plain woven, 100% polyester plain woven, blend of polyester and cotton plain woven and 100% cotton single jersey knit) that had been laundered for six, 26 and 52 cycles prior to testing was investigated in the paper. The relationship between drop velocity (1.66±0.50m/s, 4.07±0.03m/s, 5.34±0.18m/s) and the stain characteristics (parent stain area, axes 1 and 2 and number of satellite stains) for each fabric was examined using analysis of variance. The experimental design and effect of storing blood were investigated on a reference sample, which indicated that the day (up to five days) at which the drops were generated did not affect the bloodstain. The effect of prior-laundering (six, 26 and 52 laundering cycles), fibre content (cotton vs. polyester vs. blend) and fabric structure (plain woven vs. single jersey knit) on the final appearance of the bloodstain were investigated. Distortion in the bloodstains produced on non-laundered fabrics indicated the importance of laundering fabrics to remove finishing treatments before conducting bloodstain experiments. For laundered fabrics, both the cotton fabrics and the blend had a circular to oval stain appearance, while the polyester fabric had a circular appearance with evidence of spread along the warp and weft yarns, which resulted in square-like stains at the lowest drop velocity. A significant (pfibre content (pfibres/yarns, while for the

  11. Pressure induced structural phase transition in SnS—An ab initio study

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The structural behaviour of SnS under pressure has been investigated by first principle density functional ... tural phase transition from orthorhombic type to monoclinic type structure around 17 GPa which is in good agreement with the ... is achieved by performing the electronic structure and total energy calculation ...

  12. Comparative studies of monoclinic and orthorhombic WO3 films used for hydrogen sensor fabrication on SiC crystal

    International Nuclear Information System (INIS)

    Zuev, V V; Romanov, R I; Fominski, V Y; Grigoriev, S N; Volosova, M A; Demin, M V

    2016-01-01

    Amorphous WO x films were prepared on the SiC crystal by using two different methods, namely, reactive pulsed laser deposition (RPLD) and reactive deposition by ion sputtering (RDIS). After deposition, the WO x films were annealed in an air. The RISD film possessed a m-WO 3 structure and consisted of closely packed microcrystals. Localized swelling of the films and micro-hills growth did not destroy dense crystal packing. RPLD film had layered β-WO 3 structure with relatively smooth surface. Smoothness of the films were destroyed by localized swelling and the micro-openings formation was observed. Comparative study of m-WO 3 /SiC, Pt/m-WO 3 /SiC, and P-WO 3 /SiC samples shows that structural characteristics of the WO 3 films strongly influence on the voltage/current response as well as on the rate of current growth during H 2 detection at elevated temperatures. (paper)

  13. Final Report

    DEFF Research Database (Denmark)

    Heiselberg, Per; Brohus, Henrik; Nielsen, Peter V.

    This final report for the Hybrid Ventilation Centre at Aalborg University describes the activities and research achievement in the project period from August 2001 to August 2006. The report summarises the work performed and the results achieved with reference to articles and reports published...

  14. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Stinis, Panos [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2016-08-07

    This is the final report for the work conducted at the University of Minnesota (during the period 12/01/12-09/18/14) by PI Panos Stinis as part of the "Collaboratory on Mathematics for Mesoscopic Modeling of Materials" (CM4). CM4 is a multi-institution DOE-funded project whose aim is to conduct basic and applied research in the emerging field of mesoscopic modeling of materials.

  15. FINAL REPORT: DOE CONTRACT NUMBER FG0205ER64026 Biological Neutron Scattering: A Collaboration with the Oak Ridge Center for Structural Molecular Biology

    Energy Technology Data Exchange (ETDEWEB)

    Trewhella, Jill [Univ. of Utah, Salt Lake City, UT (United States)

    2011-01-12

    The overarching goal of this project was to promote applications of small-angle scattering in structural molecular biology by providing model examples of cutting edge applications that demonstrate the unique capabilities and potential of the DOE national user facilities at Oak Ridge, especially the newly commissioned BioSANS. The approach taken was three-fold: (1) to engage in high impact collaborative research projects that would benefit from small-angle neutron scattering to both demonstrate the power of the technique while expanding the potential user community; (2) to provide access to scattering facilities established at the University of Utah to as broad a set of researchers as possible to increase the expertise in small-angle scattering generally; and (3) to develop new methods and tools for small-angle scattering. To these ends, three major research collaborations were pursued that resulted in a significant body of published work where neutron scattering and contrast variation played a major role. These major collaborations involved studies of protein complexes involved in (1) bacterial transcription regulation and adaptive response (a DOE/BER priority area); (2) regulation of cardiac muscle; and (3) neuronal disorders. In addition, to broaden the impact of the project, smaller collaborative efforts were supported that used either small-angle X-ray or neutron scattering. Finally, the DOE supported facilities at the University of Utah were made available to researchers on a service basis and a number of independent groups took advantage of this opportunity. In all of this work, there was an emphasis on the training of students and post docs in scattering techniques, and a set of publications (a book chapter, a review, and an encyclopedia article) were produced to guide the non-specialist potential user of scattering techniques in successful applications of the techniques. We also developed a suite of user friendly web-based computational tools currently

  16. A Process for Modelling Diffuse Scattering from Disordered Molecular Crystals, Illustrated by Application to Monoclinic 9-Chloro-10-methylanthracene

    Directory of Open Access Journals (Sweden)

    D. J. Goossens

    2015-01-01

    Full Text Available Diffuse scattering from a crystal contains valuable information about the two-body correlations (related to the nanoscale order in the material. Despite years of development, the detailed analysis of single crystal diffuse scattering (SCDS has yet to become part of the everyday toolbox of the structural scientist. Recent decades have seen the pair distribution function approach to diffuse scattering (in fact, total scattering from powders become a relatively routine tool. However, analysing the detailed, complex, and often highly anisotropic three-dimensional distribution of SCDS remains valuable yet rare because there is no routine method for undertaking the analysis. At present, analysis requires significant investment of time to develop specialist expertise, which means that the analysis of diffuse scattering, which has much to offer, is not incorporated thorough studies of many compounds even though it has the potential to be a very useful adjunct to existing techniques. This article endeavours to outline in some detail how the diffuse scattering from a molecular crystal can be modelled relatively quickly and largely using existing software tools. It is hoped this will provide a template for other studies. To enable this, the entire simulation is included as deposited material.

  17. Folded Basinal Compartments of the Southern Mongolian Borderland: A Structural Archive of the Final Consolidation of the Central Asian Orogenic Belt

    Directory of Open Access Journals (Sweden)

    Dickson Cunningham

    2017-01-01

    Full Text Available The Central Asian Orogenic Belt (CAOB records multiple Phanerozoic tectonic events involving consolidation of disparate terranes and cratonic blocks and subsequent reactivation of Eurasia’s continental interior. The final amalgamation of the CAOB terrane collage involved diachronous closure of the Permian-Triassic Solonker suture in northernmost China and the Jurassic Mongol-Okhotsk suture in northeast Mongolia and eastern Siberia. The distribution, style, and kinematics of deformation associated with these two terminal collision events is poorly documented in southern Mongolia and northernmost China because these regions were later tectonically overprinted by widespread Cretaceous basin and range-style crustal extension and Miocene-recent sinistral transpressional mountain building. These younger events structurally compartmentalized the crust into uplifted crystalline basement blocks and intermontane basins. Consequently, widespread Cretaceous and Late Cenozoic clastic sedimentary deposits overlie older Permian-Jurassic sedimentary rocks in most basinal areas and obscure the deformation record associated with Permian-Triassic Solonker and Jurassic Mongol-Okhotsk collisional suturing. In this report, satellite image mapping of basinal compartments that expose folded Permian-Jurassic sedimentary successions that are unconformably overlapped by Cretaceous-Quaternary clastic sediments is presented for remote and poorly studied regions of southern Mongolia and two areas of the Beishan. The largest folds are tens of kilometers in strike length, east-west trending, and reveal north-south Late Jurassic shortening (present coordinates. Late Jurassic fold vergence is dominantly northerly in the southern Gobi Altai within a regional-scale fold-and-thrust belt. Local refolding of older Permian north-south trending folds is also evident in some areas. The folds identified and mapped in this study provide new evidence for the regional distribution and

  18. The Structure Difference in the Southern Margin of the Dangerous Grounds: Implications for the Final Evolution of the South China Sea

    Science.gov (United States)

    Xi, P.; Shen, C.; Zhao, Z.; Xie, X.; Mei, L.; Gong, J.; Huang, X.

    2015-12-01

    We interpret two multi-channel seismic reflection profiles, more than 900 km across the entire Dangerous Grounds, locating in east and west of the southern margin of the South China Sea respectively. Eight Cenozoic sequence boundaries are determined as well as three tectono-stratigraphic units. Detailed analysis of extensional features and unconformities revealed the tectonic in the east and west. Early extension (syn-rifting sequence) occurred in the two profiles during continental rifting, which lasted from Palaeocene to Early Oligocene, and resulted in formation of half-grabens and rotated fault-blocks. Late extension (drift-rifting sequence) has the significant difference in the both profiles. The eastern Dangerous Grounds entered rifting-depression stage and some compressional deformation occurred in the Reed Bank basin at about the beginning of Early Miocene, probably resulting from the collision of the Dangerous Grounds and the Sabah-Cagayan Arc. The western Dangerous Grounds was still in rifting until the end of Early Miocene, forming the MMU or DRU which is strongly erosional and represents a major break in sedimentation and/or erosion in partial area. Denudation fold and inverted fault can be distinguished blow the MMU, indicating the cessation of the South China Sea accompanied the NW compression, while the boundary corresponding the MMU is nearly a plano-conformity in the east. The thermal sag (post-rifting sequence) is characterized by non-faulted draping strata in the whole area. The different structure in east and west may be related to the final evolution of the SCS. When the proto-SCS closed in a scissor fashion plus the clockwise rotation of Borneo, the initial collision (c.20Ma) appeared in east part building the NW foreland basin system from Palawan Trough to Reed Bank in a short-live process, while the west part was drifting southwards until c.15Ma to form the even more remarkable foreland system from Borneo Trough to deep-water Sarawak.

  19. Ag nanoparticle effects on the thermoluminescent properties of monoclinic ZrO2 exposed to ultraviolet and gamma radiation

    International Nuclear Information System (INIS)

    Villa-Sanchez, G; Mendoza-Anaya, D; Gutierrez-Wing, C; Perez-Hernandez, R; Gonzalez-MartInez, P R; Angeles-Chavez, C

    2007-01-01

    The goal of this work was to analyse ZrO 2 in the pure state and when doped with Ag nanoparticles, by electron microscopy, x-ray diffraction and thermoluminescence methods. According to the results obtained, Ag nanoparticles did not modify the morphology or the crystalline structure of the ZrO 2 . The thermoluminescent (TL) response of pure ZrO 2 showed two peaks, one at 334 K and the other at 417 K, when it was exposed to ultraviolet (UV) radiation, and at 342 and 397 K when gamma radiation was used. For ZrO 2 impregnated with Ag nanoparticles a diminished TL intensity due to nanoparticle shielding was observed, but the glow curve shape was similar. However, when Ag nanoparticles were added during the ZrO 2 synthesis, a shift of the TL peaks towards higher temperature values with reference to pure ZrO 2 was observed. A linear dependence of the integrated TL signal as a function of the irradiation dose was observed in all analysed samples. It was possible to determine some kinetic parameters, such as activation energy, kinetic order and frequency factor, using the sequential quadratic programming glow curve deconvolution; it was found that these values are highly dependent on the type of radiation used. Ag nanoparticles present in ZrO 2 also modified the kinetic parameters, mainly when they were added during the synthesis of ZrO 2 . Our results reinforce the possibilities of using pure and doped ZrO 2 as an appropriate dosimetric material in radiation physics

  20. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    John Ross

    2003-04-30

    The Final Technical Report summarizes research accomplishments and Publications in the period of 5/1/99 to 4/30/03 done on the grant. Extensive progress was made in the period covered by this report in the areas of chemical kinetics of non-linear systems; spatial structures, reaction - diffusion systems, and thermodynamic and stochastic theory of electrochemical and general systems.

  1. Upper and lower bounds on the set of recoverable strains and on effective energies in cubic-to-monoclinic martensitic phase transformations

    Directory of Open Access Journals (Sweden)

    Schlömerkemper Anja

    2015-01-01

    Full Text Available A major open problem in the mathematical analysis of martensitic phase transformations is the derivation of explicit formulae for the set of recoverable strains and for the relaxed energy of the system. These are governed by the mathematical notion of quasiconvexity. Here we focus on bounds on these quasiconvex hulls and envelopes in the setting of geometrically-linear elasticity. Firstly, we will present mathematical results on triples of transformation strains. This yields further insight into the quasiconvex hull of the twelve transformation strains in cubic-to-monoclinic phase transformations. Secondly, we consider bounds on the energy of such materials based on the so-called energy of mixing thus obtaining a lamination upper bound on the quasiconvex envelope of the energy. Here we present a new algorithm that yields improved upper bounds and allows us to relate numerical results for the lamination upper bound on the energy with theoretical inner bounds on the quasiconvex hull of triples of transformation strains.

  2. Electron mobility in monoclinic β-Ga2O3—Effect of plasmon-phonon coupling, anisotropy, and confinement

    Science.gov (United States)

    Ghosh, Krishnendu; Singisetti, Uttam

    2017-11-01

    This work reports an investigation of electron transport in monoclinic \\beta-Ga2O3 based on a combination of density functional perturbation theory based lattice dynamical computations, coupling calculation of lattice modes with collective plasmon oscillations and Boltzmann theory based transport calculations. The strong entanglement of the plasmon with the different longitudinal optical (LO) modes make the role LO-plasmon coupling crucial for transport. The electron density dependence of the electron mobility in \\beta-Ga2O3 is studied in bulk material form and also in the form of two-dimensional electron gas. Under high electron density a bulk mobility of 182 cm2/ V.s is predicted while in 2DEG form the corresponding mobility is about 418 cm2/V.s when remote impurities are present at the interface and improves further as the remote impurity center moves away from the interface. The trend of the electron mobility shows promise for realizing high electron mobility in dopant isolated electron channels. The experimentally observed small anisotropy in mobility is traced through a transient Monte Carlo simulation. It is found that the anisotropy of the IR active phonon modes is responsible for giving rise to the anisotropy in low-field electron mobility.

  3. Impact of growth temperature on the crystal habits, forms and structures of VO2 nanocrystals

    International Nuclear Information System (INIS)

    Loeffler, Stefan; Auer, Erwin; Lugstein, Alois; Bertagnolli, Emmerich; Weil, Matthias

    2011-01-01

    We investigated the impact of the process temperature on the habits, forms and crystal structure of VO 2 nanocrystals grown by a vapor-transport method on (0001) quartz substrates. Four distinct growth regimes were discerned: orthorhombic nanowires, sheets, hemispheres, and nanowires with a monoclinic structure. The nanostructures were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and transmission electron microscopy (TEM). I/V characterization of individual nanowires was enabled by Ti/Au contact formation via electron beam lithography and lift-off techniques. The expected metal-insulator transition (MIT) was found in monoclinic VO 2 nanowires. (orig.)

  4. Equation of state and thermodynamic Grüneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene.

    Science.gov (United States)

    Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; Wang, Liping

    2016-10-05

    In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2-dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within the resolution of the present diffraction data, our results do not reveal evidence for a pressure-induced structural phase transition near 2 GPa, previously observed in several vibrational spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fit using the third-order Birch-Murnaghan equation of state (EOS) yields K 0  =  12.6  ±  1.4 GPa and [Formula: see text]  =  11.3  ±  2.1 for the α-phase of FOX-7, which are in good agreement with recently reported values for the deuterated sample, indicating that the effect of hydrogen-deuterium substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is also obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity, (∂α/∂P)T  =  -7.0  ±  2.0  ×  10(-5) K(-1) GPa(-1), and temperature derivative of the bulk modulus, (∂K T/∂T)P  =  -1.1  ×  10(-2) GPa K(-1). From these EOS parameters, we calculate heat capacity at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function of temperature. At ambient conditions, the calculated γ TH is 1.055, which is in good agreement with the value (1.09) previously obtained from density functional theory (DFT). The obtained C V, however, is 13% larger than that calculated from the first-principles calculations, indicating that the dispersion correction in the DFT calculations may need to be further improved for describing intermolecular interactions of molecular crystals.

  5. Structural characterization and catalytic properties of bis(1,1,3,3-tetramethylguanidinium) dichromate

    DEFF Research Database (Denmark)

    Due-Hansen, Johannes; Ståhl, Kenny; Boghosian, Soghomon

    2011-01-01

    The structure of bis(1,1,3,3-tetramethylguanidinium) dichromate was determined from powder X-ray diffraction data. The compound crystallizes in the monoclinic system (space group P21/n) with a = 10.79714 (15) Å, b = 11.75844 (16) Å, c = 8.15097 (11) Å, β = 109.5248 (6)º. The structure consists of...

  6. Structural studies of disordered Mg2NiH4 formed by mechanical grinding

    DEFF Research Database (Denmark)

    Rönnebro, Ewa; Jensen, Jens Oluf; Noréus, Dag

    1999-01-01

    The low temperature phase of Mg2NiH4 was mechanically ground in argon atmosphere. The ordered monoclinic structure was destroyed to form the disordered cubic structure, previously only found above 510 K. With a Guinier-Hagg X-ray camera the cell parameter was determined to be a=6.492(3) Angstrom....

  7. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Jarillo-Herrero, Pablo [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2017-02-07

    This is the final report of our research program on electronic transport experiments on Topological Insulator (TI) devices, funded by the DOE Office of Basic Energy Sciences. TI-based electronic devices are attractive as platforms for spintronic applications, and for detection of emergent properties such as Majorana excitations , electron-hole condensates , and the topological magneto-electric effect . Most theoretical proposals envision geometries consisting of a planar TI device integrated with materials of distinctly different physical phases (such as ferromagnets and superconductors). Experimental realization of physics tied to the surface states is a challenge due to the ubiquitous presence of bulk carriers in most TI compounds as well as degradation during device fabrication.

  8. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    McLuckey, Scott [Purdue Univ., West Lafayette, IN (United States)

    2016-08-30

    The overall objectives of this research effort were to expand the capabilities of spectroscopic and ion chemistry tools for the structural characterization of polyatomic ions of relevance to the broad mission of the Department of Energy. Mass spectrometry currently plays an important role in virtually all of the molecular sciences by virtue of the value of the accurate measurement of mass and the structural information that can be derived from various structural probes based on, for example, ion chemistry, ion mobility, and ion spectroscopy. Mass spectrometry has long played important roles in supporting the missions of the Department of Energy and its predecessor agencies, particularly in the area of isotopic analysis of nuclides. Molecular mass spectrometry has played increasingly important roles is many aspects of the production and use of energy as the nation has diversified its energy portfolio. There is an ongoing need for the expansion of the measurement capabilities associated with molecular mass spectrometry that involves both technological developments as well as improved understanding of the chemical and physical processes that take place upon ionization and ion analysis in a mass spectrometer. Advances in mass spectrometry have impacted science broadly and further advances will be required to meet the needs of current energy and environmental research. This program has historically focused on the structural characterization of polyatomic ions, usually within the context of a tandem mass spectrometry experiment. A wide variety of physical and chemical processes can take place within a mass spectrometer and advantage can be taken of such processes to enhance the quality and quantity of information that can be derived for a given chemical system of interest. For example, ions can undergo interactions with neutral molecules/atoms, light, surfaces, electrons, or oppositely charged ions. The outcomes of all such interactions can be sensitive to the structures

  9. Schedulability Analysis for Java Finalizers

    DEFF Research Database (Denmark)

    Bøgholm, Thomas; Hansen, Rene Rydhof; Søndergaard, Hans

    2010-01-01

    Java finalizers perform clean-up and finalisation of objects at garbage collection time. In real-time Java profiles the use of finalizers is either discouraged (RTSJ, Ravenscar Java) or even disallowed (JSR-302), mainly because of the unpredictability of finalizers and in particular their impact...... on the schedulability analysis. In this paper we show that a controlled scoped memory model results in a structured and predictable execution of finalizers, more reminiscent of C++ destructors than Java finalizers. Furthermore, we incorporate finalizers into a (conservative) schedulability analysis for Predictable Java...... programs. Finally, we extend the SARTS tool for automated schedulability analysis of Java bytecode programs to handle finalizers in a fully automated way....

  10. Monoclinic MB phase and phase instability in [110] field cooled Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals

    Science.gov (United States)

    Yao, Jianjun; Cao, Hu; Ge, Wenwei; Li, Jiefang; Viehland, D.

    2009-08-01

    We report the finding of a monoclinic MB phase in Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals. High precision x-ray diffraction investigations of [110] field cooled crystals have shown a transformation sequence of cubic(C)→tetragonal(T)→orthorhombic(O)→monoclinic(MB), which is different from that previously reported [A.-E. Renault et al., J. Appl. Phys. 97, 044105 (2005)]. Beginning in the zero-field-cooled condition at 383 K, a rhombohedral (R)→MB→O sequence was observed with increasing field. Coexisting MB and O phases were then found upon removal of field, which fully transformed to MB on cooling to room temperature.

  11. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Webb, Robert C. [Texas A& M University; Kamon, Teruki [Texas A& M University; Toback, David [Texas A& M University; Safonov, Alexei [Texas A& M University; Dutta, Bhaskar [Texas A& M University; Dimitri, Nanopoulos [Texas A& M University; Pope, Christopher [Texas A& M University; White, James [Texas A& M University

    2013-11-18

    Overview The High Energy Physics Group at Texas A&M University is submitting this final report for our grant number DE-FG02-95ER40917. This grant has supported our wide range of research activities for over a decade. The reports contained here summarize the latest work done by our research team. Task A (Collider Physics Program): CMS & CDF Profs. T. Kamon, A. Safonov, and D. Toback co-lead the Texas A&M (TAMU) collider program focusing on CDF and CMS experiments. Task D: Particle Physics Theory Our particle physics theory task is the combined effort of Profs. B. Dutta, D. Nanopoulos, and C. Pope. Task E (Underground Physics): LUX & NEXT Profs. R. Webb and J. White(deceased) lead the Xenon-based underground research program consisting of two main thrusts: the first, participation in the LUX two-phase xenon dark matter search experiment and the second, detector R&D primarily aimed at developing future detectors for underground physics (e.g. NEXT and LZ).

  12. Effect of cooling rate on tetragonal to monoclinic transformation in hot pressed ZrO2(Y2O3) ceramics

    International Nuclear Information System (INIS)

    Zhu, W.Z.; Ding, Z.S.; Lei, T.C.; Zhou, Y.

    1995-01-01

    It is well documented that the tetragonal (T) to monoclinic (M) transition in either pure zirconia or partially stabilized zirconia is the origin of toughening in that resistance to the propagation of cracks can be greatly enhanced by the concurrent appearance of the stress field of the transformation. In the present paper, the effect of cooling rate on the T → M phase transformation in yttria-containing zirconia and its resultant mechanical properties have been studied by means of thermal expansion analysis. Both the T → M and M → T transformations are affected by the cooling and heating rates, respectively. The amount of M-phase decreases with increasing cooling rate. T → M transition occurring within the interior part of specimen can be completely inhibited by the cooling rate of 100 C/min for ZrO 2 (2mol% Y 2 O 3 ) ceramic sintered at 1,600 C. The start point and end point of the T → M transformation decreases and increases, respectively, with increasing cooling rate. Both the start point and end point of the M → T transformation increase with increasing cooling rate. The divergence between the results of X-ray diffraction and the thermal expansion analysis has been rationalized in terms of the both internal and external factors, namely, preferential sites of surface for the formation of the M-phase and limited sensitivity of measurement of the thermal expansion apparatus. Both the water-cooled and air-cooled specimens show much improved mechanical properties regardless of the sintering temperatures or yttria content because of the relatively higher T-phase fraction retained to room temperature

  13. Water-gas shift. An examination of Pt promoted MgO and tetragonal and monoclinic ZrO2 by in situ drifts

    International Nuclear Information System (INIS)

    Chenu, Emilie; Jacobs, Gary; Crawford, Adam C.; Keogh, Robert A.; Patterson, Patricia M.; Sparks, Dennis E.; Davis, Burtron H.

    2005-01-01

    In situ DRIFTS measurements on unpromoted and Pt promoted MgO and ZrO 2 (both tetragonal and monoclinic) indicate that at high H 2 O/CO ratios, where the reaction rate has been reported to be zero order in H 2 O and first order in CO, the mechanism involved in the catalysis of water-gas shift is likely a surface formate mechanism, in agreement with Shido and Iwasawa. Pt was found to catalyze the removal of surface carbonates and to facilitate the generation of active OH groups relative to the unpromoted catalyst. Comparison with Pt/ceria revealed that the OH groups involved in the catalysis of magnesia and zirconia may be those of the bridging variety which occur at defect sites. That is, water dissociated over vacancies to produce bridging OH groups, as observed by infrared spectroscopy. The existence of such an adsorbed species is implied in the zero reaction order for water, where kinetics suggests that the surface should be saturated by an adsorbed water species. The lower extent of vacancy formation for magnesia and zirconia-based materials in comparison with ceria could explain a lower surface population of active bridging OH groups. CO was used as a probe molecule of the reduced centers, as it reacts with bridging OH groups to generate surface formates, a proposed WGS intermediate, and the decomposition of which is proposed to be the rate-limiting step. The trends in formate intensity by CO adsorption and CO conversion in WGS catalytic testing both followed the order: Pt/ceria>Pt/m-zirconia>Pt/t-zirconia>Pt/magnesia. In all cases, a normal kinetic isotope effect was observed in switching from H 2 O to D 2 O, consistent with a link between the rate-limiting step and the decomposition of surface formates, as noted previously by Shido and Iwasawa for Rh/ceria, MgO, and ZnO

  14. SBIR PHASE I FINAL REPORT: Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

    Energy Technology Data Exchange (ETDEWEB)

    Brust, Frederick W. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States); Punch, Edward F. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States); Kurth, Elizabeth A. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States); Kennedy, James C. [Engineering Mechanics Corporation of Columbus (Emc2), Columbus, OH (United States)

    2013-12-02

    Many US manufacturing companies have moved fabrication and production facilities off shore because of cheaper labor costs. A key aspect in bringing these jobs back to the US is the use of technology to render US-made fabrications more efficient overall with higher quality. A new initiative of the current administration has the goal of enhancing competitiveness to retain manufacturing jobs in the US. One significant competitive advantage that has emerged in the US over the last two decades is the use of virtual design for fabrication of large structures in the light and heavy materials industries. Industries that have used virtual design and analysis tools have reduced material parts size, developed environmentally-friendly fabrication processes, improved product quality and performance, and reduced manufacturing costs. Indeed, Caterpillar Inc. (CAT), one of the partners in this effort, continues to have a large fabrication presence in the US because of the use of weld fabrication modeling to optimize fabrications by controlling weld residual stresses and distortions and improving fatigue, corrosion, and fracture performance. This report describes Engineering Mechanics Corporation of Columbus (Emc2's) DOE SBIR Phase I results which extended an existing, state-of-the-art software code, VFT, currently used to design and model large welded structures prior to fabrication - to a broader range of products with widespread applications for small and medium-sized enterprises (SMEs). VFT helps control distortion, can minimize and/or control residual stresses, control welding microstructure, and pre-determine welding parameters such as weld-sequencing, pre-bending, thermal-tensioning, etc. VFT uses material properties, consumable properties, etc. as inputs. Through VFT, manufacturing companies can avoid costly design changes after fabrication. This leads to the concept of joint design/fabrication where these important disciplines are intimately linked to minimize

  15. Structure, thermodynamics, and crystallization of amorphous hafnia

    International Nuclear Information System (INIS)

    Luo, Xuhui; Demkov, Alexander A.

    2015-01-01

    We investigate theoretically amorphous hafnia using the first principles melt and quench method. We identify two types of amorphous structures of hafnia. Type I and type II are related to tetragonal and monoclinic hafnia, respectively. We find type II structure to show stronger disorder than type I. Using the phonon density of states, we calculate the specific heat capacity for type II amorphous hafnia. Using the nudged elastic band method, we show that the averaged transition barrier between the type II amorphous hafnia and monoclinic phase is approximately 0.09 eV/HfO 2 . The crystallization temperature is estimated to be 421 K. The calculations suggest an explanation for the low thermal stability of amorphous hafnia

  16. Structural modifications of ultra-high molecular weight polyethylene (UHMWPE) processed in attritor type mill

    International Nuclear Information System (INIS)

    Gabriel, Melina C.; Carvalho, Benjamim de M.; Pinheiro, Luis A.; Cintho, Osvaldo M.; Capocchi, Jose D.T.; Kubaski, Evaldo T.

    2009-01-01

    Ultra-high molecular weight polyethylene (UHMWPE) is a polyethylene that has a high melt viscosity, hence its processing becomes very difficult. High-energy mechanical milling provides physical and chemical changes in polymers that have been studied recently. In order to study these changes in UHMWPE, powder of this polymer was mechanical milled in attritor type mill with a ball-to-powder weight ratio of 40:1 for 8 hours, varying the rotation speed: 200, 300, 400, 500 e 600 rpm. The polymer was characterized by scanning electron microscopy (SEM) and xray diffraction (XRD). From the XRD results it was noted that as the rotation speed increased the monoclinic phase also increased up to 500 rpm. For 600 rpm, the amount of monoclinic phase apparently decreased. At this rotation speed, the deformation rate probably increased the process temperature, allowing the monoclinic phase to return to its initial structural orthorhombic form. (author)

  17. FINAL REPORT

    Energy Technology Data Exchange (ETDEWEB)

    Juergen Eckert; Anthony K. Cheetham (Principal Investigator)

    2011-03-11

    Hydrogen storage systems based on the readily reversible adsorption of H{sub 2} in porous materials have a number of very attractive properties with the potential to provide superior performance among candidate materials currently being investigated were it not for the fact that the interaction of H{sub 2} with the host material is too weak to permit viable operation at room temperature. Our study has delineated in quantitative detail the structural elements which we believe to be the essential ingredients for the future synthesis of porous materials, where guest-host interactions are intermediate between those found in the carbons and the metal hydrides, i.e. between physisorption and chemisorption, which will result in H{sub 2} binding energies required for room temperature operation. The ability to produce porous materials with much improved hydrogen binding energies depends critically on detailed molecular level analysis of hydrogen binding in such materials. However, characterization of H{sub 2} sorption is almost exclusively carried by thermodynamic measurements, which give average properties for all the sites occupied by H{sub 2} molecules at a particular loading. We have therefore extensively utilized the most powerful of the few molecular level experimental probes available to probe the interactions of hydrogen with porous materials, namely inelastic neutron scattering (INS) spectroscopy of the hindered rotations of the hydrogen molecules adsorbed at various sites, which in turn can be interpreted in a very direct way in by computational studies. This technique can relate spectral signatures of various H{sub 2} molecules adsorbed at binding sites with different degrees of interaction. In the course of this project we have synthesized a rather large number of entirely new hybrid materials, which include structural modifications for improved interactions with adsorbed hydrogen. The results of our systematic studies on many porous materials provide detailed

  18. Structural and Stratigraphic Controls on Methane Hydrate occurrence and distribution: Gulf of Mexico, Walker Ridge 313 and Green Canyon 955: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Jaiswal, Priyank [Oklahoma State Univ., Stillwater, OK (United States)

    2017-09-01

    The goal of this project was to determine structural and stratigraphic controls on hydrate occurrence and distribution in Green Canyon (GC) 955 and Walker Ridge (WR) 313 blocks using seismic and well data. Gas hydrate was discovered in these blocks in coarse- and fine-grained sediments during the 2009 Joint Industrial project (JIP) Leg 11 drilling expedition. Although the immediate interest of the exploration community is exclusively hydrate which is present in coarse–grained sediments, factors that control hydrate and free gas distribution in the two blocks and whether coarse and fine-grained hydrate-bearing units are related in any manner, formed the core of this research. The project spanned from 10/01/2012 to 07/31/2016. In the project, in both the leased blocks, the interval spanning the gas hydrate stability zone (GHSZ) was characterized using a joint analysis of sparse Ocean Bottom Seismic (OBS) and dense, surface–towed multichannel seismic (MCS) data. The project team had the luxury of calibrating their results with two well logs. Advance processing methods such as depth migration and full-waveform inversion (FWI) were used for seismic data analysis. Hydrate quantification was achieved through interpretation of the FWI velocity field using appropriate rock physics models at both blocks. The seismic modeling/inversion methodology (common to both GC955 and WR313 blocks) was as follows. First, the MCS data were depth migrated using a P-wave velocity (VP) model constructed using inversion of reflection arrival times of a few (four in both cases) key horizons carefully picked in the OBS data to farthest possible offsets. Then, the resolution of the traveltime VP model was improved to wavelength scale by inverting OBS gathers up to the highest frequency possible (21.75 Hz for GC955 and 17.5 for WR313) using FWI. Finally, the hydrate saturation (or the volume fraction) was estimated at the well location assuming one of the other hydrate morphology (filling the

  19. FINAL REPORT

    Energy Technology Data Exchange (ETDEWEB)

    PETER, GARY F. [UNIVERSITY OF FLORIDA

    2014-07-16

    Excellent progress was made in standardizing three complementary methods: Magnetic resonance imaging, x-ray micro CT, and MALDI imaging linear ion trap mass spectroscopy to image biomass and chemical, anatomical and functional changes that occur during pretreatment and hydrolysis. Magnetic resonance microscopy provides excellent images with as low as 5 uM resolution with hydrated biomass samples. We visualized dramatic changes in signal associated with the hydrolysis of the carbohydrates by strong acids. Quantitative diffusion approaches were used to probe more subtle structural changes in biomass. Diffusion tensor calculations reflect diffusion anisotropy and fractional anisotropy maps clearly show the longer range diffusion within the vessels compared to within the fiber cells. The diffusion is increased along the cell walls of the vessels. Suggesting that further research with NMR imaging should be pursued. X-ray CT provides excellent images at as low as 3.5 uM resolution from dried biomass. Small increases in surface area, and decreases in local density have been quantified in with wood after mild pretreatments; these changes are expected to be underestimates of the hydrated wood, due to the ~12% shrinkage that occurs upon drying untreated wood. MALDI-MS spectra show high ion intensities at most mass to charge ratios in untreated and pretreated woody material. MALDI-MSn is required to improve specificity and reduce background for imaging. MALDI-TOF is not specific enough for carbohydrate identification. Using MALDI-LIT/MSn we can readily identify oligomeric glucans and xylans and their fragmentation patterns as well as those of the glucuronic acid side chains of birch 4-O-methyl glucuronxylan. Imaging of glucan and xylan oligomers show that many contain isobaric ions with different distributions, indicating again that MSn is needed for accurate imaging of lignocellulosic materials. We are now starting to integrate the three imaging methods by using the same set

  20. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    J. K. Blasie; W.F. DeGrado; J.G. Saven; M.J. Therien

    2012-05-24

    The overall objective is to create robust artificial protein modules as scaffolds to control both (a) the conformation of novel cofactors incorporated into the modules thereby making the modules possess a desired functionality and (b) the organization of these functional modules into ordered macroscopic ensembles, whose macroscopic materials properties derive from the designed microscopic function of the modules. We focus on two specific types of cofactors for imparting functionality in this project; primarily nonlinear optical (NLO) chromophores designed to exhibit extraordinary molecular hyperpolarizabilities, as well as donor-bridge-acceptor cofactors designed to exhibit highly efficient, 'through-bonds' light-induced electron transfer (LIET) over nano-scale distances. The ensembles range from 2-D to 3-D, designed to possess the degree of orientational and positional order necessary to optimize their macroscopic response, the latter ranging from liquid-crystalline or glass-like to long-range periodic. Computational techniques, firmly based in statistical thermodynamics, are utilized for the design the artificial protein modules, based on robust {alpha}-helical bundle motifs, necessarily incorporating the desired conformation, location, and environment of the cofactor. Importantly, this design approach also includes optimization of the interactions between the modules to promote their organization into ordered macroscopic ensembles in 2-D and 3-D via either directed-assembly or self-assembly. When long-range periodic order is required, the design can be optimized to result a specified lattice symmetry. The structure and functionality of the individual modules are fully characterized at the microscopic level, as well as that of the ensembles at the macroscopic level, employing modern experimental physical-chemical and computational techniques. These include, for example, multi-dimensional NMR, various pump-probe transient spectroscopies to ultrafast time

  1. Structural support conceptual studies for a Yin-Yang magnet of a tandem mirror reactor. Final report, September 1979-August 1980

    International Nuclear Information System (INIS)

    Ojalvo, I.U.; Erickson, J.L.

    1980-07-01

    An investigation was made as to whether the TMR Yin-Yang coils will require elaborate external structural restraints. The approach taken was to use a simple coil case of compact design and to add and modify structural members to transfer loads from one coil to the other. The design considerations are described

  2. Modular fabrication and characterization of complex silicon carbide composite structures Advanced Reactor Technologies (ART) Research Final Report (Feb 2015 – May 2017)

    Energy Technology Data Exchange (ETDEWEB)

    Khalifa, Hesham [General Atomics, San Diego, CA (United States)

    2017-08-03

    Advanced ceramic materials exhibit properties that enable safety and fuel cycle efficiency improvements in advanced nuclear reactors. In order to fully exploit these desirable properties, new processing techniques are required to produce the complex geometries inherent to nuclear fuel assemblies and support structures. Through this project, the state of complex SiC-SiC composite fabrication for nuclear components has advanced significantly. New methods to produce complex SiC-SiC composite structures have been demonstrated in the form factors needed for in-core structural components in advanced high temperature nuclear reactors. Advanced characterization techniques have been employed to demonstrate that these complex SiC-SiC composite structures provide the strength, toughness and hermeticity required for service in harsh reactor conditions. The complex structures produced in this project represent a significant step forward in leveraging the excellent high temperature strength, resistance to neutron induced damage, and low neutron cross section of silicon carbide in nuclear applications.

  3. Monoclinic Paracetamol vs. Paracetamol-4,4′-Bipyridine Co-Crystal; What Is the Difference? A Charge Density Study

    Directory of Open Access Journals (Sweden)

    Jonathan J. Du

    2018-01-01

    Full Text Available Paracetamol (PCM has two well-documented polymorphic forms at room temperature; monoclinic Form I is more stable than the other orthorhombic Form II. Form II exhibits improved tabletting properties compared to Form I due to low shearing forces; however, difficulties in its manufacture have limited its use in industrial manufacture. Previous studies have found that the introduction of a co-former to form co-crystals would allow the PCM molecule to exist in a conformation similar to that of the orthorhombic form while being more stable at room temperature. Experimental charge density analysis of the paracetamol-4,4′-bipyridine (PCM-44BP co-crystal system, and its constituent molecules, has been carried out to examine the forces that drive the formation and stabilisation of the co-crystal, while allowing PCM to maintain a packing motif similar to that found in Form II. It is hoped studies on this well-known compound will help apply the knowledge gained to other drug molecules that are less successful. The PCM molecules in the co-crystal were found to exhibit similar packing motifs to that found in Form I, however, intercalation of the 44BP molecule between the PCM layers resulted in a shallower angle between molecular planes, which could result in the required lateral shear. Topological analysis identified more weak interactions in the co-crystal compared to the individual molecules, thus allowing for greater stability as evidenced by the lattice energies. Weak interactions in the PCM-44BP co-crystal were found to range in strength from 4.08–84.33 kJ mol−1, and this variety allowed the PCM-44BP planes to be held together, while a weak π–π interaction (15.14 kJ mol−1 allowed lateral shear to occur, thus mimicking the planes found in Form II PCM and offering the possibility of improved tabletting properties. A comparison of integrated atomic charges between partitions of the PCM molecules in the single and co-crystal found that the

  4. High Performance Parallel Processing (HPPP) Finite Element Simulation of Fluid Structure Interactions Final Report CRADA No. TC-0824-94-A

    Energy Technology Data Exchange (ETDEWEB)

    Couch, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ziegler, D. P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2018-01-24

    This project was a muki-partner CRADA. This was a partnership between Alcoa and LLNL. AIcoa developed a system of numerical simulation modules that provided accurate and efficient threedimensional modeling of combined fluid dynamics and structural response.

  5. Long-term Bat Monitoring on Islands, Offshore Structures, and Coastal Sites in the Gulf of Maine, mid-Atlantic, and Great Lakes—Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, Trevor [Stantec Consulting Services Inc., Topsham, ME (United States); Pelletier, Steve [Stantec Consulting Services Inc., Topsham, ME (United States); Giovanni, Matt [Stantec Consulting Services Inc., Topsham, ME (United States)

    2016-01-15

    This report summarizes results of a long-term regional acoustic survey of bat activity at remote islands, offshore structures, and coastal sites in the Gulf of Maine, Great Lakes, and mid-Atlantic coast.

  6. Defining the Interactions of Cellobiohydrolase with Substrate through Structure Function Studies: Cooperative Research and Development Final Report, CRADA Number CRD-10-409

    Energy Technology Data Exchange (ETDEWEB)

    Beckham, G. T.; Himmel, M. E.

    2013-07-01

    NREL researchers will use their expertise and skilled resources in numerical computational modeling to generate structure-function relationships for improved cellulase variant enzymes to support the development of cellulases with improved performance in biomass conversion.

  7. Crystal structure of new AsS2 compound

    International Nuclear Information System (INIS)

    Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Lityagina, L. M.; Kulikova, L. F.; Nikolaev, N. A.; Verin, I. A.

    2013-01-01

    AsS 2 single crystals have been obtained for the first time from an As 2 S 3 melt at pressures above 6 GPa and temperatures above 800 K in the As 2 S 3 → AsS + AsS 2 reaction. The monoclinic structure of the new high-pressure phase is solved by X-ray diffraction analysis and compared to the structure of high-pressure AsS phase, which was studied previously.

  8. The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H2O)2]·2H2O}n into orthorhombic [Co(pht)(bpy)(H2O)2]n (pht is phthalate and bpy is 4,4'-bipyridine).

    Science.gov (United States)

    Harvey, Miguel Angel; Suarez, Sebastián; Cukiernik, Fabio D; Baggio, Ricardo

    2014-10-01

    Controlled heating of single crystals of the previously reported [Köferstein & Robl (2007). Z. Anorg. Allg. Chem. 633, 1127-1130] dihydrate {[Co(pht)(bpy)(H2O)2]·2H2O}n, (II) [where pht is phthalate (C8H4O4) and bpy is 4,4'-bipyridine (C10H8N2)], produced a topotactic transformation into an unreported diaqua anhydrate, namely poly[diaqua(μ2-benzene-1,2-dicarboxylato-κ(2)O(1):O(2))(μ2-4,4'-bipyridine-κ(2)N:N')cobalt(II)], [Co(C8H4O4)(C10H8N2)(H2O)2]n, (IIa). The structural change consists of the loss of the two solvent water molecules linking the original two-dimensional covalent substructures which are the `main frame' of the monoclinic P2/n hydrate (strictly preserved during the transformation), with further reaccommodation of the latter. The anhydrate organizes itself in the orthorhombic system (space group Pmn2(1)) in a disordered fashion, where the space-group-symmetry restrictions are achieved only in a statistical sense, with mirror-related two-dimensional planar substructures, mirrored in a plane perpendicular to [100]. Thus, the asymmetric unit in the refined model is composed of two superimposed mirror-related `ghosts' of half-occupancy each. Similarities and differences with the parent dihydrate and some other related structures in the literature are discussed.

  9. Cassini's Grand Finale Overview

    Science.gov (United States)

    Spilker, L. J.

    2017-12-01

    After 13 years in orbit, the Cassini-Huygens Mission to Saturn ended in a science-rich blaze of glory. Cassini sent back its final bits of unique science data on September 15, 2017, as it plunged into Saturn's atmosphere, vaporizing and satisfying planetary protection requirements. Cassini's final phase covered roughly ten months and ended with the first time exploration of the region between the rings and planet. In late 2016 Cassini transitioned to a series of 20 Ring Grazing orbits with peripases just outside Saturn's F ring, providing close flybys of tiny ring moons, including Pan, Daphnis and Atlas, and high-resolution views of Saturn's A and F rings. A final Titan flyby in late April 2017 propelled Cassini across Saturn's main rings and into its Grand Finale orbits. Comprised of 22 orbits, Cassini repeatedly dove between Saturn's innermost rings and upper atmosphere to answer fundamental questions unattainable earlier in the mission. The last orbit turned the spacecraft into the first Saturn atmosphere probe. The Grand Finale orbits provided highest resolution observations of both the rings and Saturn, and in-situ sampling of the ring particle composition, Saturn's atmosphere, plasma, and innermost radiation belts. The gravitational field was measured to unprecedented accuracy, providing information on the interior structure of the planet, winds in the deeper atmosphere, and mass of the rings. The magnetic field provided insight into the physical nature of the magnetic dynamo and structure of the internal magnetic field. The ion and neutral mass spectrometer sampled the upper atmosphere for molecules that escape the atmosphere in addition to molecules originating from the rings. The cosmic dust analyzer directly sampled the composition from different parts of the main rings for the first time. Fields and particles instruments directly measured the plasma environment between the rings and planet. Science highlights and new mysteries collected in the Grand

  10. National Academy of Sciences and Academy of Sciences of the USSR workshop on structure of the eucaryotic genome and regulation of its expression. Final report

    Energy Technology Data Exchange (ETDEWEB)

    1990-12-31

    This report provides a brief overview of the Workshop on Structure of the Eukaryotic Genome and Regulation of its Expression held in Tbilisi, Georgia, USSR. The report describes the presentations made at the meeting but also goes on to describe the state of molecular biology and genetics research in the Soviet Union and makes recommendations on how to improve future such meetings.

  11. Final Environmental Assessment: Construction of Maintenance and Storage Facility, Perimeter Fence Upgrade and Demolition of Three Buildings and Two Structures Gila River Air Force Space Surveillance Station Arizona

    Science.gov (United States)

    2012-11-01

    Estrella mountain range is approximately six miles west of the Installation and the Sacaton mountain range lie approximate- ly six miles to the southeast...Structures 3-4 Figure 5. Geological Map of Gila River AFSSS and Vicinity Sierra Estrella Range Sacaton Range EA — Construct Maintenance & Storage

  12. Structuralism.

    Science.gov (United States)

    Piaget, Jean

    Provided is an overview of the analytical method known as structuralism. The first chapter discusses the three key components of the concept of a structure: the view of a system as a whole instead of so many parts; the study of the transformations in the system; and the fact that these transformations never lead beyond the system but always…

  13. Monoclinic form of (cyanato-κN{2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato-κ4O,N,N′,O′}manganese(III

    Directory of Open Access Journals (Sweden)

    Daopeng Zhang

    2010-12-01

    Full Text Available The title compound, [Mn(C16H14N2O2(NCO], is a monoclinic polymorph of the previously published orthorhombic form [Lu et al. (2006. Inorg. Chem. 45, 3538–3548]. The MnIII ion is chelated by a tetradentate Schiff base ligand and coordinated by the N atom of a cyanate ligand in a distorted square-pyramidal arrangement. In the crystal, there are short intermolecular Mn...Ophenolate distances of 2.752 (3 Å between pairs of inversion-related molecules.

  14. Comparative analysis of structural concrete Quality Assurance practices on nine nuclear and three fossil fuel power plant construction projects. Final summary report

    International Nuclear Information System (INIS)

    Willenbrock, J.H.; Thomas, H.R. Jr.; Burati, J.J. Jr.

    1978-12-01

    A summary of two reports, COO/4120-1 and COO/4120-2, is given. A comparative analysis was made of the Quality Assurance practices related to the structural concrete phase on nine nuclear and three fossil fuel power plant projects which are (or have been) under construction in the United States in the past ten years. For the nuclear projects the analysis identified the response of each Quality Assurance program to the applicable criteria of 10 CFR Part 50, Appendix B as well as to the pertinent regulatory requirements and industry standards. For the fossil projects the analysis identified the response of each Quality Assurance program to criteria similar to those which were applicable in the nuclear situation. The major emphasis was placed on the construction aspects of the structural concrete phase of each project. The engineering and design aspects were examined whenever they interfaced with the construction aspects

  15. Study of the defect structure of ''pure'' and doped nonstoichiometric CeO2. Final report, January 1, 1965--May 31, 1977

    International Nuclear Information System (INIS)

    Blumenthal, R.N.

    1977-11-01

    The defect structure and transport properties of defects in nonstoichiometric oxides was studied based on their electrical and thermodynamic behavior. Similar studies were also made on doped-nonstoichiometric oxides to determine the effect of the ionic radii, valence and concentration of the dopant cation on the nonstoichiometric defect structure and the transport properties of these defects. The thermodynamic and electrical property study on ''pure'' and doped-nonstoichiometric CeO 2 /sub -x/ is reviewed. The combined study of the electrical conductivity, ionic transference, and thermodynamic measurements initiated on CaO-doped CeO 2 as a function of temperature, oxygen pressure and CaO content is discussed. The results of similar measurements on CeO 2 doped with other oxides (e.g., ThO 2 , Ta 2 O 5 , etc.) which have cations with different valences and ionic radii are also discussed. The primary objective of these studies was to determine the effect of ionic radii, valence and concentration of the dopant cation on (1) the nonstoichiometric behavior, (2) the thermodynamic quantities ΔantiH/sub O 2 / and ΔantiS/sub O 2 /, (3) the nonstoichiometric defect structure, (4) the electronic and ionic conductivities, and (5) the mobility of electrons and oxygen vacancies in doped CeO 2 /sub -x/

  16. On the Use of Dynamical Diffraction Theory To Refine Crystal Structure from Electron Diffraction Data: Application to KLa5O5(VO4)2, a Material with Promising Luminescent Properties.

    Science.gov (United States)

    Colmont, Marie; Palatinus, Lukas; Huvé, Marielle; Kabbour, Houria; Saitzek, Sébastien; Djelal, Nora; Roussel, Pascal

    2016-03-07

    A new lanthanum oxide, KLa5O5(VO4)2, was synthesized using a flux growth technique that involved solid-state reaction under an air atmosphere at 900 °C. The crystal structure was solved and refined using an innovative approach recently established and based on three-dimensional (3D) electron diffraction data, using precession of the electron beam and then validated against Rietveld refinement and denisty functional theory (DFT) calculations. It crystallizes in a monoclinic unit cell with space group C2/m and has unit cell parameters of a = 20.2282(14) Å, b = 5.8639(4) Å, c = 12.6060(9) Å, and β = 117.64(1)°. Its structure is built on Cresnel-like two-dimensional (2D) units (La5O5) of 4*3 (OLa4) tetrahedra, which run parallel to (001) plane, being surrounded by isolated VO4 tetrahedra. Four isolated vanadate groups create channels that host K(+) ions. Substitution of K(+) cations by another alkali metal is possible, going from lithium to rubidium. Li substitution led to a similar phase with a primitive monoclinic unit cell. A complementary selected area electron diffraction (SAED) study highlighted diffuse streaks associated with stacking faults observed on high-resolution electron microscopy (HREM) images of the lithium compound. Finally, preliminary catalytic tests for ethanol oxidation are reported, as well as luminescence evidence. This paper also describes how solid-state chemists can take advantages of recent progresses in electron crystallography, assisted by DFT calculations and powder X-ray diffraction (PXRD) refinements, to propose new structural types with potential applications to the physicist community.

  17. Structure of dilithium tetraammonium cyclo-hexaphosphate tetrahydrate

    Energy Technology Data Exchange (ETDEWEB)

    Elmokhtar, O.S.M.M. (Lab. de Physico-Chimie Minerale, Ecole Normale Superieure, Zarzouna Bizerte (Tunisia)); Rzaigui, M. (Lab. de Physico-Chimie Minerale, Ecole Normale Superieure, Zarzouna Bizerte (Tunisia)); Jouini, A. (Lab. de Chimie du Solide, Faculte des Sciences de Monastir (Tunisia))

    1993-03-15

    Li[sub 2](NH[sub 4])[sub 4]P[sub 6]O[sub 18].4H[sub 2]O, M[sub r]=631.93, monoclinic, P2[sub 1]/c, a=9.429(2), b=15.824(3), c=7.931(1) A, [beta]=106.26(1) , V=1136 A[sup 3], Z=2, D[sub x]=1.85 Mg m[sup -3], [lambda](Mo K[alpha])=0.7107 A, [mu]=0.562 mm[sup -1], F(000)=648, T=294 K, final R=0.041 for 2504 independent reflections, wR=0.045. The main structural units are a centrosymmetric P[sub 6]O[sub 18] ring anion and different coordination polyhedra, LiO[sub 4], N(1)O[sub 5] and N(2)O[sub 6]. The P[sub 6]O[sub 18] ring anions are interconnected by two ammonium polyhedra, the LiO[sub 4] tetrahedra and hydrogen bonds. The hydrogen-bond scheme is described. (orig.).

  18. Cooperative Research and Development Agreement Final Report for Cooperative Research and Development Agreement Number ORNL93-0237 Adhesive Bonding Technologies for Automotive Structural Composites; TOPICAL

    International Nuclear Information System (INIS)

    Boeman, R.G.

    2001-01-01

    In 1993, the Oak Ridge National Laboratory (ORNL) entered into a Cooperative Research and Development Agreement (CRADA) with the Automotive Composites Consortium (ACC) to conduct research and development that would overcome technological hurdles to the adhesive bonding of current and future automotive materials. This effort is part of a larger Department of Energy (DOE) program to promote the use of lighter weight materials in automotive structures for the purpose of increasing fuel efficiency and reducing environmental pollutant emissions. In accomplishing this mission, the bonding of similar and dissimilar materials was identified as being of primary importance to the automotive industry since this enabling technology would give designers the freedom to choose from an expanded menu of low mass materials for component weight reduction. The research undertaken under this CRADA addresses the following areas of importance: bulk material characterization, structural fracture mechanics, modeling/characterization, process control and nondestructive evaluation (PC/NDE), manufacturing demonstration, and advanced processing. For the bulk material characterization task, the individual material properties of the adherends and adhesives were characterized. This included generating a database of mechanical and physical properties, after identifying and developing standard test methods to obtain properties. The structural fracture mechanics task concentrated on test development to characterize the fracture toughness of adhesively bonded joints subjected to Mode I, Mode II and mixed-mode conditions. Standard test procedures for quantifying an adhesive/adherend system's resistance to crack growth were developed for use by industry. In the modeling/characterization task, fracture mechanics-based design guidelines and predictive methodologies have been developed which will facilitate iteration on design concepts for bonded joints while alleviating the need for extensive testing

  19. Crystal and molecular structure of 2-thiouridine

    Energy Technology Data Exchange (ETDEWEB)

    Hawkinson, S W

    1977-01-01

    The ''minor'' nucleoside 2-thiouridine, C/sub 9/H/sub 12/O/sub 5/N/sub 2/S, crystallizes in a monoclinic cell, space group P2/sub 1/ with a = 5.049 (2), b = 7.526 (2), c = 14.050 (3) A, ..beta.. = 90.17 (2)/sup 0/, and d = 1.619 g cm/sup -3/ (for Z = 2) at 22 +- 2/sup 0/C. The structure was derived from 1334 unique intensities measured with an Oak Ridge computer-controlled diffractometer to a limit of sin theta/lambda = 0.65 A/sup -1/ with Nb-filtered Mo K..cap alpha.. radiation. Atomic parameters were obtained by a combination of Patterson and Fourier techniques and refined by full-matrix least squares to a final R(F) value of 0.023 for all data. The bond lengths and angles in the molecule agree well with those of other thiopyrimidines (C(2) - S = 1.677 A). The conformation of the sugar ring relative to the base is anti with a torsion angle chi(O(1')--C(1') ..-->.. N(1)--C(6)) of 17/sup 0/. The sugar exists in the 3'-endo conformation. The O(5')--C(5') bond is gauche to C(4) - O(1') and trans to C(4')--C(3') (torsion angles of 74 and -169/sup 0/ respectively). The molecules are linked together in the crystal by hydrogen bonds in an intricate network which is identical to that inferred by Kojic-Prodic, Liminga, Sljukic and Ruzic-Toros (Acta Cryst. (1974), B30, 1550-1555) for the crystal structure of 5,6-dihydro-2-thiouridine. 2 figures; 6 tables.

  20. Final Report Grant No. DE-FG02-98ER20307 Lipopolysaccharide Structures and Genes Required for Root Nodule Development August 1, 2004 to July 31, 2008

    Energy Technology Data Exchange (ETDEWEB)

    Noel, K. Dale [Marquette Univ., Milwaukee,WI (United States)

    2008-12-07

    This project dealt with the plant-bacterial symbiosis that gives rise to root nodules on leguminous plants in which the bacteria carry out nitrogen fixation. Nitrogen fixation, like carbon dioxide fixation, is essential for life on planet earth, and this symbiosis is estimated to account for half of all nitrogen fixed on land. Aside from being important for the sustenance of global life, this ability allows legumes to grow without nitrogen fertilizers. Basic studies such as this project are aimed at understanding the symbiosis well enough that eventually it can be engineered into important crop species so that they no longer depend on nitrogen fertilizer for growth. The production and distribution of excessive fertilizer needed for optimal crop yields is responsible for a significant portion of the energy costs in agriculture. The specific aims of this work were to further the understanding of a bacterial factor that is essential for the symbiotic infection process. This factor is a bacterial surface molecule, lipopolysaccharide O antigen. In this project we showed that, not only the presence, but the specific structure of this molecule is crucial for infection. Although the success of bacterial infections in many pathogenic and mutualistic interactions have been shown to depend on intact O antigen, it has been very rare to establish that specific features of the structure are important. One of the features in this case is the presence of one additional methyl group on one sugar in the O antigen. It is very surprising that such a minor change should have an observable effect. This work sets the stage for biochemical studies of possible plant receptors that may be involved. During the course of this grant period, we developed a method of testing the importance of this bacterial component at stages of nodule development beyond the step that is blocked by null mutation. The method works adequately for this purpose and is being improved. It has implications for testing

  1. Verification of analysis methods for predicting the behaviour of seismically isolated nuclear structures. Final report of a co-ordinated research project 1996-1999

    International Nuclear Information System (INIS)

    2002-06-01

    This report is a summary of the work performed under a co-ordinated research project (CRP) entitled Verification of Analysis Methods for Predicting the Behaviour of Seismically isolated Nuclear Structures. The project was organized by the IAEA on the recommendation of the IAEA's Technical Working Group on Fast Reactors (TWGFR) and carried out from 1996 to 1999. One of the primary requirements for nuclear power plants and facilities is to ensure safety and the absence of damage under strong external dynamic loading from, for example, earthquakes. The designs of liquid metal cooled fast reactors (LMFRs) include systems which operate at low pressure and include components which are thin-walled and flexible. These systems and components could be considerably affected by earthquakes in seismic zones. Therefore, the IAEA through its advanced reactor technology development programme supports the activities of Member States to apply seismic isolation technology to LMFRs. The application of this technology to LMFRs and other nuclear plants and related facilities would offer the advantage that standard designs may be safely used in areas with a seismic risk. The technology may also provide a means of seismically upgrading nuclear facilities. Design analyses applied to such critical structures need to be firmly established, and the CRP provided a valuable tool in assessing their reliability. Ten organizations from India, Italy, Japan, the Republic of Korea, the Russian Federation, the United Kingdom, the United States of America and the European Commission co-operated in this CRP. This report documents the CRP activities, provides the main results and recommendations and includes the work carried out by the research groups at the participating institutes within the CRP on verification of their analysis methods for predicting the behaviour of seismically isolated nuclear structures

  2. Application of 2-1/4 Cr-1 Mo as a structural material in saturated steam cycle LMFBR systems. Final report

    International Nuclear Information System (INIS)

    Licina, G.J.; Busboom, H.J.; Ring, P.J.; Roy, P.; Schmidt, C.G.; Spalaris, C.N.

    1982-02-01

    The suitability and incentives were examined for using 2-1/4Cr-1Mo steel as a structural material for the entire primary and secondary sodium systems in a 1000 MWe pool-type Liquid Metal Fast Breeder Reactor. The critical properties, advantages and disadvantages of 2-1/4Cr-1Mo, and data needed for design were described for each major component in the reactor. The relative importance of alloy properties to the successful use of ferritics in LMFBR was identified. Licensing issues, likely to surface if ferritic alloys were to be used for critical reactor components, were discussed

  3. Prediction of the behavior of structural materials under irradiation through modeling of the microstructure. Progress report, November 1, 1980-October 31, 1981. Final report

    International Nuclear Information System (INIS)

    Wolfer, W.G.

    1981-10-01

    The research carried out over the period of about three years falls into three categories: effects of point-defect interactions on the formation of voids, dislocation loops, and network dislocations, during irradiation, and the consequences on the mechanical properties of structural materials; the development of a new mathematical tool to describe the evolution of systems far from a thermodynamic equilibrium state; and the development and exploration of a new technique to measure mechanically and non-destructively the creep damage, or the grain-boundary cavity formation, which is the cause of high-temperature stress rupture

  4. Structural change of the mining components supplying industry, and innovative employment and qualification policies. A special study prepared on behalf of IKS. Final report

    International Nuclear Information System (INIS)

    Weber, B.

    1992-01-01

    The potentials and deficiencies of the mining components supplying industry are assessed by means of an industry study. Development prospects are derived for the mining sector. While individual solutions are neglected, methods which support the mining companies' efforts at diversifying and at opening up new markets are discussed placing emphasis on a sociocompatible implementation of the inevitable structural change and on the maintenance of a qualified industrial basis in communities dominated by the mining components supplying industry. The possibilities of cooperation between the companies are discussed, and conceivable future prospects are derived for the mining sector. (HS) [de

  5. Peculiarities of structural transformations in zirconia nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Vasilevskaya, A., E-mail: a.k.vasilevskaya@gmail.com [Technical University, Saint-Petersburg State Institute of Technology (Russian Federation); Almjasheva, O. V. [Saint-Petersburg Electrotechnical University “LETI” (Russian Federation); Gusarov, V. V. [Ioffe Physical-Technical Institute of the Russian Academy of Sciences (Russian Federation)

    2016-07-15

    The transitions of metastable tetragonal phase as well as high-temperature tetragonal phase into the low-temperature monoclinic phase upon heating and cooling were thoroughly studied in zirconia nanoparticles. High-temperature X-ray diffraction, thermal analysis and Raman spectroscopy were used to provide the systematic approach to the investigation of zirconia nanoparticles thermal behavior. A phase transformation sequence in the ZrO{sub 2}–H{sub 2}O system was determined, and the mechanisms of tetragonal-to-monoclinic transition upon heating and cooling were suggested. Here, the phenomenon was found and described, which was determined as “self-powdering” of nanoparticles occurring during structural transition. This phenomenon was observed by in situ investigation of the evolution of crystalline nanoparticles from amorphous zirconium hydroxide during thermal treatment in air. The tetragonal-to-monoclinic phase transition, induced by cooling from the temperature of equilibrium of tetragonal zirconia (i.e., above 1170 °C), is accompanied by a significant crystallite size decrease (with corresponding 3–4 times decrease of crystallite volume). The experimental results facilitate applications of zirconia nanoparticles to obtain high-performance nanopowders for nanoceramics.

  6. Analytic studies on pollutant deposition through domestic coal combustion -influence of the current structural change on pollution in an urban region. Final report

    International Nuclear Information System (INIS)

    Engewald, W.; Knobloch, T.; Asperger, A.

    1996-01-01

    In the present paper the author reports on the continuation of an OEKOR part project in which he had undertaken a chemical characterisation of emissions from domestic brown coal combustion. On the basis of a partitioning by land use of the Greater Leipzig region he initiated long-term observations of local pollution levels for the various structural types of land. The aim of the work was to facilitate a comprehensive analysis of local air quality in terms of VOC levels. The current concern about VOCs results from the toxicological risk they have been proven to pose to the human organism and from their relevance to the chemistry of the atmosphere (e.g., as precursors of ground-level ozone and other oxidising agents). The task to be accomplished was broken down into the following main steps: Development and trial of a sampling and analysis method for determining an as wide a spectrum of environmental VOCs as possible; elaboration of a measuring strategy for obtaining results of high representativeness and power; installation and operation of pollution monitoring sites in selected structural types of area characteristic of Leipzig; execution of measuring campaigns of several weeks each at selected sites during both winter and summer periods. (orig./MSK) [de

  7. Development of improved processing and evaluation methods for high reliability structural ceramics for advanced heat engine applications, Phase 1. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Pujari, V.K.; Tracey, D.M.; Foley, M.R.; Paille, N.I.; Pelletier, P.J.; Sales, L.C.; Wilkens, C.A.; Yeckley, R.L. [Norton Co., Northboro, MA (United States)

    1993-08-01

    The program goals were to develop and demonstrate significant improvements in processing methods, process controls and non-destructive evaluation (NDE) which can be commercially implemented to produce high reliability silicon nitride components for advanced heat engine applications at temperatures to 1,370{degrees}C. The program focused on a Si{sub 3}N{sub 4}-4% Y{sub 2}O{sub 3} high temperature ceramic composition and hot-isostatic-pressing as the method of densification. Stage I had as major objectives: (1) comparing injection molding and colloidal consolidation process routes, and selecting one route for subsequent optimization, (2) comparing the performance of water milled and alcohol milled powder and selecting one on the basis of performance data, and (3) adapting several NDE methods to the needs of ceramic processing. The NDE methods considered were microfocus X-ray radiography, computed tomography, ultrasonics, NMR imaging, NMR spectroscopy, fluorescent liquid dye penetrant and X-ray diffraction residual stress analysis. The colloidal consolidation process route was selected and approved as the forming technique for the remainder of the program. The material produced by the final Stage II optimized process has been given the designation NCX 5102 silicon nitride. According to plan, a large number of specimens were produced and tested during Stage III to establish a statistically robust room temperature tensile strength database for this material. Highlights of the Stage III process demonstration and resultant database are included in the main text of the report, along with a synopsis of the NCX-5102 aqueous based colloidal process. The R and D accomplishments for Stage I are discussed in Appendices 1--4, while the tensile strength-fractography database for the Stage III NCX-5102 process demonstration is provided in Appendix 5. 4 refs., 108 figs., 23 tabs.

  8. AISI/DOE Technology Roadmap Program: TRP 9732Steel Processing Properties and Their Effect on Impact Deformation of Lightweight Structures; FINAL

    International Nuclear Information System (INIS)

    Srdan Simunovic; Gustavo Aramayo

    2002-01-01

    The objective of the research was to perform a comprehensive computational analysis of the effects of material and process modeling approaches on performance of Ultra Light Steel Auto Body (ULSAB) vehicle models. The research addressed numerous material related effects, impact conditions as well as analyzed the performance of the ULSAB vehicles in crashes against designs representing the current US vehicle fleet. Crash modeling simulations show a clear effect of strain-rate sensitivity on high strength steel (HSS) intensive vehicle. The influence of a strain-rate model can be an incremental sensitivity due to the increased flow stress when similar structure collapse modes are predicted. However, significant differences in crash energy management capacity can be predicted if the change in loading on members alters the predicted collapse mode of the structure. From the material substitution study it can be concluded that HSS material substitution cannot be performed on the basis of the material yield point only and that, especially for advanced HSS vehicle designs, the entire region of material plastic response has to be considered. However, the problem of modeling of the overall dynamic crush process still remains open and requires further experimental and theoretical investigation. Crash modeling simulations show a moderate effect of forming on overall crash performance. The design is the determining factor on the vehicle performance and, therefore, the results of this research cannot provide measures that can be used in a general case. However, it has been shown that for materials that have modest strain hardening, the forming effect is observable and that when more complex forming operations are used, especially in combination with rapid strain hardening materials, forming effects should be taken in the consideration in the computational crash models. crash compatibility study between ULSAB and cars of similar geometric characteristics have shown that the U LSAB

  9. Synthesis, Crystal Structure, and Topology-Symmetry Analysis of a New Modification of NaIn[IO3]4

    Science.gov (United States)

    Belokoneva, E. L.; Karamysheva, A. S.; Dimitrova, O. V.; Volkov, A. S.

    2018-01-01

    Crystals of new iodate NaIn[IO3]4 were prepared by the hydrothermal synthesis. The unit cell parameters are a = 7.2672(2) Å, b = 15.2572(6) Å, c = 15.0208(6) Å, β = 101.517(3)°, sp. gr. P21/ c. The formula was determined during the structure determination and refinement of a twinned crystal based on a set of reflections from the atomic planes of the major individual. The refinement with anisotropic displacement parameters was performed for both twin components to the final R factor of 0.050. The In and Na atoms are in octahedral coordination formed by oxygen atoms. The oxygen octahedra are arranged into columns by sharing edges, and the columns are connected by isolated umbrella-like [IO3]- groups to form layers. The new structure is most similar to the isoformular iodate NaIn[IO3]4, which crystallizes in the same sp. gr. P21/ c and is structurally similar, but has a twice smaller unit cell and is characterized by another direction of the monoclinic axis. The structural similarity and difference between the two phases were studied by topologysymmetry analysis. The formation of these phases is related to different combinations of identical one-dimensional infinite chains of octahedra.

  10. Morphological studies at subchondral bone structures in human early arthrosis. Final report; Morphologische Studien an subchondralen Knochenstrukturen bei humanen Frueharthrosen. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1992-12-31

    Quantitative histomorphometric studies using an image analysis system were performed simultaneously on hyaline cartilage, calcified cartilage and subchondral cancellous bone of human tibial heads for detailed information about the pathogenesis of arthrosis. Joint structures need to be fully detected in three dimensions since measurement values are more affected by topographical aspects than by either age, or sex, or arthrosin stage. Mechanical factors were found to affect essentially the initiation and progression of arthrosis. Results are demonstrated in detail. (orig.) [Deutsch] Um detaillierte Aussagen ueber die Pathogenese der Arthrose machen zu koennen, wurden hyaliner Knorpel, Kalkknorpel und subchondrale Spongiosa menschlicher Tibiakoepfe gleichzeitig mit Hilfe eines Bildanalysesystems quantitativ histomorphometrisch untersucht. Eine umfangreiche dreidimensionale Erfassung der Gelenkstrukturen ist erforderlich, da sich topographische Aspekte wesentlich staerker auf die Messwerte auswirken als Alter, Geschlecht oder Arthrosestadium. Insgesamt zeigt sich ein wesentlicher Einfluss mechanischer Faktoren auf die Arthroseinitiierung und -progredienz. Die Ergebnisse werden detailliert dargestellt. (orig.)

  11. Seismic characteristics and identification of negative flower structures, positive flower structures, and positive structural inversion

    Energy Technology Data Exchange (ETDEWEB)

    Harding, T.P.

    1985-04-01

    Negative and positive flower structures and positive inverted structures imply specific modes of formation, and their distinctive characteristics make them important criteria for the identification of certain structural styles. A negative flower structure from the Andaman Sea consists of a shallow synform bounded by upward-spreading strands of a wrench fault that have mostly normal separations. Paralleling monoclines and oblique, en echelon normal faults flank the divergent wrench fault. A positive flower structure from the Ardmore basin, Oklahoma, consists of a shallow antiform displaced by the upward diverging strands of a wrench fault that have mostly reverse separations. En echelon folds are present on either side of this convergent wrench fault. Positive structural inversion at the Rambutan oil field, South Sumatra basin, has formed a shallow anticlinorium and has partly uplifted the underlying graben. Deeper fault segments bounding the graben have retained their normal fault profiles, but at shallow levels some of these faults have reverse separations.

  12. Final COMPASS results on the spin-dependent structure functions $g_1^p$ and $g_1^d$ in the deep-inelastic and nonperturbative regions

    CERN Document Server

    Badelek, Barbara

    2018-01-01

    This paper summarizes the COMPASS Collaboration legacy on measurements of the proton and deuteron spin-dependent structure functions, $g_1^p$ and $g_1^d$ at $Q^2 1$ (GeV/c)$^2$. In both regions and at the lowest measured $x, g^d_1 (x)$ is consistent with zero while $g^p_1 (x)$ is positive. This is the first time that the spin effects are observed at such low values of $x$. The NLO QCD fit of $g_1$ world data gives well constrained quark helicity distributions; gluons are poorly determined. Quark helicity contribution to nucleon spin is $0.26 < \\Delta \\Sigma < 0.36$. From the COMPASS data alone the Bjorken sum rule is verified to $9\\%$ accuracy and the extracted flavour-singlet axial charge is $a_0 (Q^2 = 3 (\\text{GeV/}c)^2) = 0.32 \\pm 0.02_{stat.} \\pm 0.04_{syst.} \\pm 0.05_{evol.}$.

  13. Analysis of structure and specific functional groups involved in acetylcholinesterase catalysis and inhibition. Final report, 14 June 1991-13 September 1994

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, P.

    1994-10-01

    The interactions of substrates, inhibitors and antibodies with Torpedo and mammalian acetylcholinesterases and butyrylcholinesterases have been studied by enzyme kinetic analyses, site-specific mutagenesis, molecular modeling, and peptide and antibody titrations. The high yield expression systems we developed have enabled us to obtain sufficient wild-type and mutant enzymes for the kinetic and physical studies. These studies have benefited from the availability of a three-dimensional X-ray-derived structure of acetylcholinesterase which allows for interpretations at an atomic level of resolution. Three distinct regions in the enzyme appear responsible for conferring selectivity: the acyl pocket defined primarily by phenylalanines 295 and 297, the choline subsite primarily defined by tryptophan 86, tyrosine 337 and glutamate 202 and the peripheral anionic site defined by tryptophan 286, tyrosine 72, tyrosine 124 and aspartate 74. Through site-specific mutagenesis we have been able to modify acyl pocket specificity, selectivity toward neutral and charged substrates, substrate inhibition, organophosphate reactivity, organophosphate aging and oxime reactivation. These studies have important implications in developing superior antidotes for organophosphate poisoning and in using recombinant acetylcholinesterase as an antidote.

  14. Final COMPASS results on the spin-dependent structure functions $g_1^p$ and $g_1^d$ in the deep-inelastic and nonperturbative regions

    CERN Document Server

    Badelek, Barbara

    2017-01-01

    This paper summarizes the COMPASS Collaboration legacy on measurements of the proton and deuteron spin-dependent structure functions, $g_1^p$ and $g_1^d$ at $Q^2 1$ (GeV/c)$^2$. In both regions and at the lowest measured $x, g^d_1 (x)$ is consistent with zero while $g^p_1 (x)$ is positive. This is the first time that the spin effects are observed at such low values of $x$. The NLO QCD fit of $g_1$ world data gives well constrained quark helicity distributions; gluons are poorly determined. Quark helicity contribution to nucleon spin is $0.26 < \\Delta \\Sigma < 0.36$. From the COMPASS data alone the Bjorken sum rule is verified to $9\\%$ accuracy and the extracted flavour-singlet axial charge is $a_0 (Q^2 = 3 (\\text{GeV/}c)^2) = 0.32 \\pm 0.02_{stat.} \\pm 0.04_{syst.} \\pm 0.05_{evol.}$.

  15. The influence of chromium on structure and mechanical properties of B2 nickel aluminide alloys. Ph.D. Thesis - Florida Univ., 1991 Final Report

    Science.gov (United States)

    Cotton, James Dean

    1992-01-01

    Major obstacles to the use of NiAl-based alloys and composites are low ductility and toughness. These shortcomings result in part from a lack of sufficient slip systems to accommodate plastic deformation of polycrystalline material (von Mises Criterion). It has been reported that minor additions of chromium to polycrystalline NiAl cause the predominant slip system to shift from the usual. If true, then a major step toward increasing ductility in this compound may be realized. The purpose of the present study was to verify this phenomenon, characterize it with respect to chromium level and Ni to Al ratio, and correlate any change in slip system with microstructure and mechanical properties. Compression and tensile specimens were prepared from alloys containing 0 to 5 percent chromium and 45 to 55 percent aluminum. Following about one percent strain, transmission electron microscopy foils were produced and the slip systems determined using the g x b = 0 invisibility criterion. Contrary to previous results, chromium was found to have no effect on the preferred slip system of any of the alloys studied. Possible reasons for the inconsistency of the current results with previous work are considered. Composition-structure-property relationships are discerned for the alloys, and good correlation are demonstrated in terms of conventional strengthening models for metallic systems.

  16. Structural, morphological, optical and photoluminescence properties of HfO2 thin films

    International Nuclear Information System (INIS)

    Ma, C.Y.; Wang, W.J.; Wang, J.; Miao, C.Y.; Li, S.L.; Zhang, Q.Y.

    2013-01-01

    Nanocrystalline monoclinic HfO 2 films with an average crystal size of 4.2–14.8 nm were sputter deposited under controlled temperatures and their structural characteristics and optical and photoluminescence properties have been evaluated. Structural investigations indicate that monoclinic HfO 2 films grown at higher temperatures above 400 °C are highly oriented along the (− 111) direction. The lattice expansion increases with diminishing HfO 2 crystalline size below 6.8 nm while maximum lattice expansion occurs with highly oriented monoclinic HfO 2 of crystalline size about 14.8 nm. The analysis of atomic force microscopy shows that the film growth at 600 °C can be attributed to the surface-diffusion-dominated growth. The intensity of the shoulderlike band that initiates at ∼ 5.7 eV and saturates at 5.94 eV shows continued increase with increasing crystalline size, which is intrinsic to nanocrystalline monoclinic HfO 2 films. Optical band gap varies in the range 5.40 ± 0.03–5.60 ± 0.03 eV and is slightly decreased with the increase in crystalline size. The luminescence band at 4.0 eV of HfO 2 films grown at room temperature can be ascribed to the vibronic transition of excited OH · radical while the emission at 3.2–3.3 eV for the films grown at all temperatures was attributed to the radiative recombination at impurity and/or defect centers. - Highlights: • Nanocrystalline monoclinic HfO 2 films were sputter deposited. • Structural, optical and photoluminescence properties were studied. • To analyze the scaling behavior using the power spectral density • Optical and photoluminescence properties strongly depend on film growth temperature

  17. Studies on the syntheses, structural Characterization, antimicrobial of the CO-CRYSTAL 1,10-phenanthrolin-1-IUM(1,10-phenH+)-caffeine(caf)-hexafluorophosphate

    Science.gov (United States)

    El Hamdani, H.; El Amane, M.; Duhayon, C.

    2018-03-01

    Co-crystal of 1,10-phenanthrolin-1-ium-caffeine-hexafluorophosphate was synthesized, studied by FTIR, 1H, 13C NMR, DSC and X-ray structure and crystallized in the monoclinic space group C2/c. The unit cell parameters are a = 19.3761 (3), b = 17.9548 (3), c = 13.8074 (3) with β = 117.8132 (10). The final R value is 0.069 for 29,522 measured reflections. The co-crystal structure analysis indicate the 1,10-phenanthroline is protonated by one nitrogen atom and formed the 1,10-phenanthrolin-1-ium cation, which is stabilized by hydrogen bonds N+-H…Odbnd C interaction with carbonyl and imidazol ring in caffeine molecule. The intermolecular hydrogen bonds: Csbnd H...O, Csbnd H...N, Nsbnd H...O, Csbnd H...F and intramolecular hydrogen bond: C1sbnd H12...O14, together play a vital role in stabilizing the structure of co-crystal. The X-ray structural analysis confirm the assignments of the structure from infrared, 1H, 13C NMR, spectroscopic data DSC and molar conductivity analysis. The antimicrobial activity of the co-crystal was studied.

  18. On the structure of rare earth periodates of LnIO5x4H2O (Ln=Pr-Lu, Y)

    International Nuclear Information System (INIS)

    Shamraj, N.B.; Varfolomeev, M.B.; Saf'yanov, Yu.N.; Kuz'min, Eh.A.; Ilyukhin, V.V.; AN SSSR, Moscow. Inst. Kristallografii)

    1977-01-01

    The crystal structure of three representatives of an isotypic series of monoclinic periodates of rare earth elements in the series from Pr to Lu and Y was deciphered. The monoclinic cell for all LnIO 5 x4H 2 O contains Z=4 formula units. The architectural motif consists in layers of octahedra of IO 4 (OH) 2 and polyhedra of LnO 5 (H 2 O 3 ) parallel to the (100) plane. Adhesion between the layers is achieved through H-bonds

  19. Correlation of Structure, Tunable Colors, and Lifetimes of (Sr, Ca, Ba)Al2O4:Eu2+, Dy3+ Phosphors

    OpenAIRE

    Qidi Xie; Bowen Li; Xin He; Mei Zhang; Yan Chen; Qingguang Zeng

    2017-01-01

    (Sr, Ca, Ba)Al2O4:Eu2+, Dy3+ phosphors were prepared via a high temperature solid-state reaction method. The correlation of phase structure, optical properties and lifetimes of the phosphors are investigated in this work. For the (Sr, Ca)Al2O4:Eu2+, Dy3+ phosphors, the different phase formation from monoclinic SrAl2O4 phase to hexagonal SrAl2O4 phase to monoclinic CaAl2O4 phase was observed when the Ca content increased. The emission color of SrAl2O4:Eu2+, Dy3+ phosphors varied from green to ...

  20. Presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of multiferroic (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} solid solution: A Rietveld study

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Rishikesh, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2014-07-28

    We present here the results of structural studies on multiferroic (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} solid solution using Rietveld analysis on powder x-ray diffraction data in the composition range 0.35 ≤ x ≤ 0.55. The stability region of various crystallographic phases at room temperature for (1 − x)Bi(Ni{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} is determined precisely. Structural transformation from pseudo-cubic (x ≤ 0.40) to tetragonal (x ≥ 0.50) phase is observed via phase coexistence region demarcating the morphotropic phase boundary. The morphotropic phase boundary region consists of coexisting tetragonal and monoclinic structures with space group P4mm and Pm, respectively, stable in composition range 0.41 ≤ x ≤ 0.49 as confirmed by Rietveld analysis. The results of Rietveld analysis completely rule out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier workers. A comparison between the bond lengths for “B-site cations-oxygen anions” obtained after Rietveld refinement, with the bond length calculated using Shannon-Prewitt ionic radii, reveals the ionic nature of B-O (Ni/Ti-O) bonds for the cubic phase and partial covalent character for the other crystallographic phases.

  1. In Situ Immobilization of Uranium in Structured Porous Media via Biomineralization at the Fracture/Matrix Interface - Subproject to Co-PI Eric E. Roden. Final report

    International Nuclear Information System (INIS)

    Roden, Eric E.

    2007-01-01

    Although the biogeochemical processes underlying in situ bioremediation technologies are increasingly well understood, field-scale heterogeneity (both physical and biogeochemical) remains a major obstacle to successful field-scale implementation. In particular, slow release of contamination from low-permeability regions (primarily by diffusive/dispersive mass transfer) can hinder the effectiveness of remediation. The research described in this report was conducted in conjunction with a project entitled ''In Situ Immobilization of Uranium in Structured Porous Media via Biomineralization at the Fracture/Matrix Interface'', which was funded through the Field Research element of the former NABIR Program (now the Environmental Remediation Sciences Program) within the Office of Biological and Environmental Research. Dr. Timothy Scheibe (Pacific Northwest National Laboratory) was the overall PI/PD for the project, which included Scott Brooks (Oak Ridge National Laboratory) and Eric Roden (formerly at The University of Alabama, now at the University of Wisconsin) as separately-funded co-PIs. The overall goal of the project was to evaluate strategies that target bioremediation at interfaces between high- and low-permeability regions of an aquifer in order to minimize the rate of contaminant transfer into high-permeability/high fluid flow zones. The research was conducted at the Area 2 site of the Field Research Center (FRC) at Oak Ridge National Laboratory (ORNL). Area 2 is a shallow pathway for migration of contaminated groundwater to seeps in the upper reach of Bear Creek at ORNL, mainly through a ca. 1 m thick layer of gravel located 4-5 m below the ground surface. Hydrological tracer studies indicate that the gravel layer receives input of uranium from both upstream sources and from diffusive mass transfer out of highly contaminated fill and saprolite materials above and below the gravel layer. We sought to test the hypothesis that injection of electron donor into this

  2. Influence of casting conditions on durability and structural performance of HPC-AR : optimization of self-consolidating concrete to guarantee homogeneity during casting of long structural elements : final report.

    Science.gov (United States)

    2017-05-01

    This report is a summary of the research done on dynamic segregation of self-consolidating concrete (SCC) including the casting of pre-stressed beams at Coreslab Structures. SCC is a highly flowable concrete that spreads into place with little to no ...

  3. XPS-and-DFT analyses of the Pb 4f — Zn 3s and Pb 5d — O 2s overlapped ambiguity contributions to the final electronic structure of bulk and thin-film Pb-modulated zincite

    Energy Technology Data Exchange (ETDEWEB)

    Zatsepin, D.A. [M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620990 Yekaterinburg (Russian Federation); Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation); Boukhvalov, D.W., E-mail: danil@hanyang.ac.kr [Department of Chemistry, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791 (Korea, Republic of); Theoretical Physics and Applied Mathematics Department, Ural Federal University,Mira Street 19, 620002 Yekaterinburg (Russian Federation); Gavrilov, N.V. [Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Kurmaev, E.Z. [M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620990 Yekaterinburg (Russian Federation); Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation); Zatsepin, A.F. [Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation); Cui, L. [Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen 518055 (China); Shur, V. Ya.; Esin, A.A. [Institute of Natural Sciences, Ural Federal University, 51 Lenin Ave, 620000 Yekaterinburg (Russian Federation)

    2017-05-31

    Highlights: • Two modes of ZnO:Pb in the bulk and surface morphologies were established: the high- and low-interaction. • It was shown the ambiguity contribution of Pb 4f − Zn 3s and Pb 5d − O 2s states into final electronic structure. • The main type of defects is PbO-like with some PbO{sub 2}-like contributions. • An applied wurzite-like structural model well agrees with experimental data obtained for zincite. - Abstract: The electronic structures of zincite Pb-modulated bulk and thin-films were studied via X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) techniques. Both XPS data and DFT-calculations allowed the derivation of two different Pb-embedding scenarios into the ZnO-hosts. These included the high-interaction mode of Pb-impurity with initial zinc-oxygen host-lattice for the bulk morphology, accompanied with low Pb-metal losses; and the low-interaction mode for thin-films, where there was intake of Pb-impurities into the hollows of the surface. Despite dissimilar mechanisms of Pb-impurity accumulation and distribution in the bulk and thin-films zincite host-matrices, the strong Pb 4f — Zn 3s and Pb 5d — O 2s overlapped ambiguity contribution to the appropriate core-level structure and valence bands was established by XPS analysis and reproduced with the help of DFT-calculations. It was shown that the microscopic structure of the embedded lead-impurity played a crucial role in the Pb ion-beam stimulated synthesis of secondary lead-oxygen phases via large-area defect fabrication, and the difference among zincite and wurzite polymorphs played almost no role in this case.

  4. First discovery and structural characterization of a new compound in Al-Si-O-C system

    International Nuclear Information System (INIS)

    Iwata, Tomoyuki; Kaga, Motoaki; Nakano, Hiromi; Fukuda, Koichiro

    2009-01-01

    A quaternary oxycarbide, [Al 16.77(5) Si 1.23(5) ] Σ 18 [O 3.04(9) C 10.96(9) ] Σ 14 , has been for the first time discovered in the Al-Si-O-C system. The crystal structure was characterized by X-ray powder diffraction, transmission electron microscopy and energy dispersive X-ray spectroscopy (EDX). The atom ratios [Al:Si] were determined by EDX, and the initial structural model was derived by the direct methods. The structural parameters as well as the atom ratios [O:C] were determined by the Rietveld method. The crystal is monoclinic (space group C2/m, Z=1) with lattice dimensions a=0.57404(1) nm, b=0.331435(5) nm, c=1.92410(2) nm, β=90.036(1) o and V=0.366076(9) nm 3 . The final structural model showed the positional disordering of Al/Si sites. The validity of the split-atom model was verified by the three-dimensional electron density distribution, the structural bias of which was reduced as much as possible using the maximum-entropy methods-based pattern fitting (MPF). The reliability indices calculated from the MPF were R wp =4.20% (S=1.14), R p =3.09%, R B =0.92% and R F =1.05%. The crystal was an inversion twin with nearly the same twin fraction. - Graphical abstract: A quaternary oxycarbide firstly discovered in the Al-Si-O-C system. The crystal is an inversion twin, and hence the structure is represented by a split-atom model. The three-dimensional electron density distribution is determined by the maximum-entropy methods-based pattern fitting, being consistent with the disordered structural model.

  5. CARBOXYLATE SUBSTITUTION PATTERN AS STRUCTURAL DIRECTIVE FOR THE FINAL PRODUCTS: SYNTHESIS, STRUCTURE AND PROPERTIES OF [Fe4Ca2O2(μ2-HCCl2COO10(μ3-HCCl2COO2(THF6

    Directory of Open Access Journals (Sweden)

    Denis Prodius

    2008-12-01

    Full Text Available A novel hexanuclear iron-calcium-oxo complex has been synthesized and characterized by different physico-chemical methods and X-ray single crystal structural analysis: [Fe4Ca2O2(μ2-HCCl2COO10(μ3-HCCl2COO2(THF6].The molecular structure shows that there are two types of coordination for COO- anions: bidentate and tridentate.The corresponding variable temperature susceptibility measurement shows that in the complex there exists an antiferromagnetic interaction (|J12| = |J34| = -71.86 cm-1. The iron(III high spin state (5/2 is proved by Mössbauer spectroscopy. High magnetic EPR measurements of 1 indicates the presence of S=0 ground state with low-lying S=1 excited state centred around g = 2.0054 ±0.0001.

  6. Advancement and testing of analysis techniques for the determination of the structural dynamic behavior of containment structures. Final report; Weiterentwicklung und Erprobung von Analysemethoden zur Bestimmung des strukturdynamischen Verhaltens von Containmentstukturen. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Sievers, Juergen; Bahr, Ludwig; Arndt, Jens; Heckoetter, Christian; Grebner, Hans

    2014-11-15

    Within the framework of project RS1197, analysis methods have been further developed and tested for the determination of the structural dynamic loading and the maximum load-bearing capacity of containment structures with a focus on the quantification of safety margins against failures due to loads resulting from selected internal and external hazards. The analyses comprised a model containment structure of prestressed reinforced concrete under internal pressure loading until reaching failure pressure, an outer containment structure made of reinforced concrete under local impact loads that may occur during a targeted aircraft crash, and a steel containment under local peak loads from internal pressure and temperature loads due to core melt scenarios with a local hydrogen combustion. GRS participated in the international ''Standard Problem Exercise 3'' on the issue ''Performance of Containment Vessel under Severe Accident Conditions''. Together with the cooperation partners, aspects of the global containment behaviour were considered based on the example of the Sandia 1:4 model containment of prestressed concrete, which was loaded by rising internal pressure until failure. Complex analysis models were developed, calculating the behaviour of the prestressing tendons under consideration of the frictional contact with the cladding tubes. Compared with corresponding measurement values, the analysis results show that the stresses near the tensioning device and the deformation of the inner surface can be realistically modelled as a function of the internal pressure. In the experiment, global structural failure of the containment model was caused by tendon rupture at about 3.64 times the design pressure. With the developed analysis models of a generic structure of an outer reinforced concrete containment, simulations were carried out for various aircraft crash scenarios as contact problems with explicit impactor simulation. For this

  7. The effect of thermal cycling on tetragonal to monoclinic transformation in ZrO2(2%Y2O3) ceramic studied by high temperature X-ray diffraction

    International Nuclear Information System (INIS)

    Zhu, W.Z.; Lei, T.C.; Zhou, Y.

    1993-01-01

    It has been established that brittleness and reliability of ceramics can be improved by a stress-triggered tetragonal (T) to monoclinic (M) transformation in zirconia termed transformation toughening. The T → M transformation is not only influenced by such intrinsic factors as the variety and amount of stabilizers, grain size and morphology of T phase, but can be affected by the cooling rate as well. A previous study by Tsubadin, using a dilation experiment to determine the effect of thermal cycling on the T → M transformation in partially stabilized zirconia suggested that sintering temperature determined the role of thermal cycling, while the underlying cause still remains ambiguous. The intent of the present paper is to reinvestigate the effect of thermal cycling on the T → M transition in a hot pressed ZrO 2 (2%y 2 O 3 ) ceramic, using a high temperature x-ray diffractometer, and rationalize the experimental results from the viewpoint of thermodynamics

  8. A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hy­droxy­imino-N′-[1-(pyridin-2-yl)ethyl­idene]acetohydrazide

    Science.gov (United States)

    Plutenko, Maxym O.; Lampeka, Rostislav D.; Haukka, Matti; Nordlander, Ebbe

    2013-01-01

    The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimeth­yl)pyrazol­yl]-2-hy­droxy­imino-N′-[1-(2-pyrid­yl)ethyl­idene] acetohydrazide, with two crystallographically independent mol­ecules per asymmetric unit. The non-planar mol­ecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012 ▶). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C—C bond. In the crystal, mol­ecules are connected by N—H⋯N hydrogen bonds into zigzag chains extending along the b axis. PMID:23723911

  9. Structural and Functional Bases of Formational, Institutional and Procedural Mechanism Using Power Resources of Stalin’s Totalitarian Regime in Western Ukraine at the Final Stage of the Second World War

    Directory of Open Access Journals (Sweden)

    Oksana Yuriivna DOKASH

    2015-02-01

    Full Text Available The presented scientific, theoretical and practical aspects of the topic are considered an important prerequisite for understanding the causes and results of the mass use of the deportation repressive tool in the intensive consolidation of Stalin’s totalitarian regime in “class hostile environment” and the consequences of such a policy for the western region development, particularly at modern stage, including the Ukrainian political nation-building and the independent Ukrainian state, which is now experiencing challenges and threats that are rooted in the totalitarian past.Stalinism, as a particular political regime, was established in the western regions of Ukraine at the final stages of World War II and can be defined as a kind of left extremist totalitarianism.The main components of the efficiency of the Stalinist totalitarian regime based on the mass use of political violence and terror through the branched structure of repressive secret police. Functions of the NKVS, NKVD, prosecutors, and courts followed the strategic objectives of Stalin’s totalitarian regime in a hostile social and national environment in Western Ukraine in the complex military and political conditions of the final phase of World War II. Effective and timely implementation of policy priorities of Stalinism in the region allowed to create an appropriate institutional and procedural system, which was based on the large-scale use of political violence and employed such characteristic tools as terror, repression, deportation.

  10. A stretch-tunable plasmonic structure with a polarization-dependent response

    DEFF Research Database (Denmark)

    Zhu, Xiaolong; Xiao, Sanshui; Shi, Lei

    2012-01-01

    Bragg-type surface plasmon resonances whose frequencies are sensitive to the arrangement of the metallic semishells. Under uniaxial stretching, the lattice symmetry of this plasmonic structure can be reconfigured from hexagonal to monoclinic, leading to resonance frequency shifts from 200 THz to 191 THz......-dependent response at the standard telecommunication band, and such tunable plasmonic structure might be exploited in realizing photonic devices such as sensors, switches and filters....

  11. Structure and Optical Properties of Nanocrystalline Hafnium Oxide Thin Films (PostPrint)

    Science.gov (United States)

    2014-09-01

    sputter-deposition. A large band gap coupled with low absorption provide optical transparency over a broad range in the electromagnetic spectrum; HfO2...k) in the middle of the visible spec- trum, and C influences n(k) to a greater extent in shorter wave - lengths [31]. Note that this principle behind...Approved for publicnanocrystalline HfO2 films crystallize in monoclinic structure. Fur - thermore, increasing Ts results in improved structural order and

  12. Relation between Kitaev magnetism and structure in $\\alpha$-RuCl$_3$

    OpenAIRE

    Glamazda, A.; Lemmens, P.; Do, S. -H.; Kwon, Y. S.; Choi, K. -Y.

    2017-01-01

    Raman scattering has been employed to investigate lattice and magnetic excitations of the honeycomb Kitaev material $\\alpha$-RuCl$_3$ and its Heisenberg counterpart CrCl$_3$. Our phonon Raman spectra give evidence for a first-order structural transition from a monoclinic to a rhombohedral structure for both compounds. Significantly, only $\\alpha$-RuCl$_3$ features a large thermal hysteresis, consistent with the formation of a wide phase of coexistence. In the related temperature interval of $...

  13. Further development of the structure mechanics analysis method for the calculation of the structure reliability of passive components, phase II. Final report; Weiterentwicklung der strukturmechanischen Analysemethodik zur Bestimmung der Strukturzuverlaessigkeit passiver Komponenten, Phase II. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Grebner, H.; Wang, Y.; Schmipfke, T.; Sievers, J.

    2010-06-15

    Within the framework of research project RS 1163 the computer code PROST for the quantitative assessment of the structural reliability of pipe components has been further developed. Thereby models were provided and tested for the consideration of the damage mechanism 'corrosion' to determine leak and break probabilities in cylindrical structures of ferritic and austenitic reactor steels. These models are now additionally available to the model for the consideration of the damage mechanism 'fatigue'. Furthermore, the application range of the code was extended to complex geometries in regards to loading and boundary conditions. Additional code modules were developed to be able to include the results of finite element (FE) calculations. The extended analysis method was tested, amongst others, in the context of calculations for a cracked feedwater nozzle of a steam generator under thermal-mechanical cyclic loading. The stress on cracks was calculated with the FE-method. For the determination of leak probabilities the crack growth due to fatigue was estimated taking into account the ''mixed-mode'' - loading within the J-integral vector approach. Altogether, the analyses show that with the provided flexible probabilistic analysis method quantitative determination of leak probabilities of a detected or postulated crack in a complex structure geometry under thermal-mechanical loading as function of the operating time in the range of very small probability values (<1.0 E-8) to large values (>1.0 E-2) are possible. The next development steps should comprise especially the improvement of the accuracy of the method to determine break probabilities and also the consideration of approaches on crack formation due to the damage mechanisms 'fatigue' and 'corrosion', based on evaluations of national and international operating experiences.

  14. Coal surface structure and thermodynamics. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, J.W.; Wernett, P.C.; Glass, A.S.; Quay, D.; Roberts, J.

    1994-05-01

    Coals surfaces were studied using static surface adsorption measurements, low angle x-ray scattering (LAXS), inverse gas chromatography (IGC) and a new {sup 13}C NMR relaxation technique. A comparison of surface areas determined by hydrocarbon gas adsorption and LAXS led to the twin conclusions that the hydrocarbons had to diffuse through the solid to reach isolated pores and that the coal pores do not form interconnected networks, but are largely isolated. This conclusion was confirmed when IGC data for small hydrocarbons showed no discontinuities in their size dependence as usually observed with porous solids. IGC is capable of providing adsorption thermodynamics of gases on coal surfaces. The interactions of non-polar molecules and coal surfaces are directly proportioned to the gas molecular polarizability. For bases, the adsorption enthalpy is equal to the polarizability interaction plus the heat of hydrogen bond formation with phenol. Amphoteric molecules have more complex interactions. Mineral matter can have highly specific effects on surface interactions, but with most of the molecules studied is not an important factor.

  15. Ethical aspects of final disposal. Final report

    International Nuclear Information System (INIS)

    Baltes, B.; Leder, W.; Achenbach, G.B.; Spaemann, R.; Gerhardt, V.

    2003-01-01

    In fulfilment of this task the Federal Environmental Ministry has commissioned GRS to summarise the current national and international status of ethical aspects of the final disposal of radioactive wastes as part of the project titled ''Final disposal of radioactive wastes as seen from the viewpoint of ethical objectives''. The questions arising from the opinions, positions and publications presented in the report by GRS were to serve as a basis for an expert discussion or an interdisciplinary discussion forum for all concerned with the ethical aspects of an answerable approach to the final disposal of radioactive wastes. In April 2001 GRS held a one-day seminar at which leading ethicists and philosophers offered statements on the questions referred to above and joined in a discussion with experts on issues of final disposal. This report documents the questions that arose ahead of the workshop, the specialist lectures held there and a summary of the discussion results [de

  16. Rietveld refinement of magnetic structures from pulsed-neutron-source powder-diffraction data

    International Nuclear Information System (INIS)

    Robinson, R.A.; Lawson, A.C.; Larson, A.C.; Von Dreele, R.B.; Goldstone, J.A.

    1994-01-01

    The General Structure Analysis System, GSAS, has recently been modified to include magnetic neutron- scattering cross-sections. Low-temperature diffraction data have been taken on the hexagonal noncollinear antiferromagnet UPdSn on both the HIPD and the NPD powder diffractometers ail LANSCE. The low-resolution data reveal that the magnetic structure has orthorhombic symmetry (magnetic space group P c m'c2 1 ) between 25K and 40K, and monoclinic symmetry (magnetic space group PC 1121 ) below 25K. The high-resolution data reveal that there are structural distortions with corresponding symmetry changes in each of these phases, to give chemical space groups Cmc2 1 and P2 1 , respectively, while the paramagnetic phase above 40K has space group P6 3 mc. Using GSAS, we have refined data sets from both diffractometers simultaneously, including both magnetic and structural cross-sections. Magnetoelastic coefficients for the distortions have been extracted and we have determined the sign of the coupling between the structural monoclinicity and the magnetic monoclinicity. The magnetic results from Rietveld refinement are in good agreement with model fitting to the integrated intensities of seven independent magnetic reflections and these, in turn, agree with measurements made on the same sample using the constant-wavelength reactor technique. Our results therefore validate, to some level, both the technique of using spallation sources for complicated magnetic structures and the specifics of the GSAS Rietveld code

  17. Relation between Kitaev magnetism and structure in α -RuCl3

    Science.gov (United States)

    Glamazda, A.; Lemmens, P.; Do, S.-H.; Kwon, Y. S.; Choi, K.-Y.

    2017-05-01

    Raman scattering has been employed to investigate lattice and magnetic excitations of the honeycomb Kitaev material α -RuCl3 and its Heisenberg counterpart CrCl3. Our phonon Raman spectra give evidence for a first-order structural transition from a monoclinic to a rhombohedral structure for both compounds. Significantly, only α -RuCl3 features a large thermal hysteresis, consistent with the formation of a wide phase of coexistence. In the related temperature interval of 70 -170 K, we observe a hysteretic behavior of magnetic excitations as well. The stronger magnetic response in the rhombohedral compared to the monoclinic phase evidences a coupling between the crystallographic structure and low-energy magnetic response. Our results demonstrate that the Kitaev magnetism concomitant with fractionalized excitations is susceptible to small variations of bonding geometry.

  18. The structure of Na sub 3 H sub 2 As sub 3 O sub 10. Structure d'un triarseniate: Na sub 3 H sub 2 As sub 3 O sub 10

    Energy Technology Data Exchange (ETDEWEB)

    Driss, A.; Jouini, T. (Tunis Univ. (Tunisia). Dept. de Chimie)

    1990-07-15

    Na{sub 3}H{sub 2}As{sub 3}O{sub 10}, M{sub r}=455.75, monoclinic, C2/c, a=10.860 (3), b=9.323 (3), c=18.270 (5) A, {beta}=103.00 (2)deg, V=1802 (1) A{sup 3}, Z=8, D{sub x}=3.27, D{sub m} (in bromobenzene) = 3.30 Mg m{sup -3}, {lambda}(Mo K anti {alpha})=0.7107 A, {mu}=11.5 mm{sup -1}, F(000)=1712, room temperature, final R=0.035 and wR=0.038 for 578 reflections. This structure contains a triarsenate anion H{sub 2}As{sub 3}O{sub 10}{sup 3-} formed from three AsO{sub 4} tetrahedra pointing in the same direction. They are connected by hydrogen bonds to form layers parallel to held (10anti 1) together by interleaved Na{sup +} cations. Only few triarsenate structures are known. The corresponding phosphate is unknown. An explanation is proposed. (orig.).

  19. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Schuur, Edward [Northern Arizona Univ., Flagstaff, AZ (United States); Luo, Yiqi [Univ. of Oklahoma, Norman, OK (United States)

    2016-12-01

    This final grant report is a continuation of the final grant report submitted for DE-SC0006982 as the Principle Investigator (Schuur) relocated from the University of Florida to Northern Arizona University. This report summarizes the original project goals, as well as includes new project activities that were completed in the final period of the project.

  20. A monoclinic modification of (4Z-1-benzyl-4-(2-oxopropylidene-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

    Directory of Open Access Journals (Sweden)

    Mohamed Samba

    2018-02-01

    Full Text Available In the title molecule, C19H18N2O2, the orientation of the oxopropylidene substituent is largely determined by an intramolecular N—H...O hydrogen bond. In the crystal, C—H...O hydrogen bonds form zigzag chains, which are elaborated into sheets lying parallel to (101 by complementary C—H...π interactions. Comparisons to the structure of the triclinic modification are made.

  1. Structural analysis of Gossypium hirsutum fibers grown under greenhouse and hydroponic conditions.

    Science.gov (United States)

    Natalio, Filipe; Tahir, Muhammad Nawaz; Friedrich, Norman; Köck, Margret; Fritz-Popovski, Gerhard; Paris, Oskar; Paschke, Reinhard

    2016-06-01

    Cotton is the one of the world's most important crops. Like any other crop, cotton growth/development and fiber quality is highly dependent on environmental factors. Increasing global weather instability has been negatively impacting its economy. Cotton is a crop that exerts an intensive pressure over natural resources (land and water) and demands an overuse of pesticides. Thus, the search for alternative cotton culture methods that are pesticide-free (biocotton) and enable customized standard fiber quality should be encouraged. Here we describe a culture of Gossypium hirsutum ("Upland" Cotton) utilizing a greenhouse and hydroponics in which the fibers are morphological similar to conventional cultures and structurally fit into the classical two-phase cellulose I model with 4.19nm crystalline domains surrounded by amorphous regions. These fibers exhibit a single crystalline form of cellulose I-Iß, monoclinic unit cell. Fiber quality bulk analysis shows an improved length, strength, whiteness when compared with soil-based cultures. Finally, we show that our fibers can be spun, used for production of non-woven fabrics and indigo-vat stained demonstrating its potential in industrial and commercial applications. Copyright © 2016 Elsevier Inc. All rights reserved.

  2. A New 1D Chained Coordination Polymer: Synthesis, Crystal Structure, Antitumor Activity and Luminescent Property

    Directory of Open Access Journals (Sweden)

    Xi-Shi Tai

    2015-11-01

    Full Text Available A new 1D chained coordination polymer of Zn(II, {[Zn(L2(4,4′-bipy]·(H2O}n(1 (HL = N-acetyl-l-phenylalanine; 4,4′-bipy = 4,4′-bipyridine has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction analysis. Theresults show that each asymmetric unit of Zn(II complex belongs to monoclinic, space group P21 with a = 11.421(2 Å, b = 9.2213(17 Å, c = 15.188(3 Å,β = 106.112(3°, V = 1536.7(5 Å3, Z = 2, Dc = 1.444 g·cm−3, µ = 0.857 mm−1, F(000 = 696, and final R1 = 0.0439, ωR2 = 0.1013. The molecules form one-dimensional chained structure by its the bridging 4,4′-bipyridine ligands. The antitumor activities and luminescent properties of Zn(II coordination polymer have also been investigated.

  3. Cassini's Grand Finale Science Highlights

    Science.gov (United States)

    Spilker, Linda

    2017-10-01

    After 13 years in orbit, the Cassini-Huygens Mission to Saturn ended in a science-rich blaze of glory. Cassini returned its final bits of unique science data on September 15, 2017, as it plunged into Saturn's atmosphere satisfying planetary protection requirements. Cassini's Grand Finale covered a period of roughly five months and ended with the first time exploration of the region between the rings and planet.The final close flyby of Titan in late April 2017 propelled Cassini across Saturn’s main rings and into its Grand Finale orbits; 22 orbits that repeatedly dove between Saturn’s innermost rings and upper atmosphere making Cassini the first spacecraft to explore this region. The last orbit turned the spacecraft into the first Saturn upper atmospheric probe.The Grand Finale orbits provided highest resolution observations of both the rings and Saturn, and in-situ sampling of the ring particle composition, Saturn's atmosphere, plasma, and innermost radiation belts. The gravitational field was measured to unprecedented accuracy, providing information on the interior structure of the planet, winds in the deeper atmosphere, and mass of the rings. The magnetic field provided insight into the physical nature of the magnetic dynamo and structure of the internal magnetic field. The ion and neutral mass spectrometer sampled the upper atmosphere for molecules that escape the atmosphere in addition to molecules originating from the rings. The cosmic dust analyzer directly sampled the composition from different parts of the main rings for the first time. Fields and particles instruments directly measured the plasma environment between the rings and planet.Science highlights and new mysteries gleaned to date from the Grand Finale orbits will be discussed.The research described in this paper was carried out in part at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration. Copyright 2017

  4. Correlations among structure, composition and electrochemical performances of WO3 anode materials for lithium ion batteries

    International Nuclear Information System (INIS)

    Li, Pu; Li, Xing; Zhao, Ziyan; Wang, Mingshan; Fox, Thomas; Zhang, Qian; Zhou, Ying

    2016-01-01

    Highlights: • The residual precursor ions affect the charge/discharge performances of WO 3 . • Lithiated monoclinic WO 3 reveals the best discharge capacity. • Lithiation can enhance the conductivity of WO 3 . - Abstract: Suitable host structure for lithium insertion and extraction is crucial for lithium-ion batteries. Tungsten trioxides (WO 3 ) are particularly interesting materials for this purpose. In this work, the influences of structure and composition of WO 3 on the charge/discharge performances of Li-ion batteries are systematically investigated. Firstly, lithiated tungsten trioxides (Li-WO 3 ) are successfully synthesized by a hydrothermal method followed by annealing at different temperatures (200–600 °C). It is found that the hexagonal framework collapses and gradually transforms to the monoclinic phase due to the release of NH 4 + and NH 3 molecules. Unexpectedly, monoclinic WO 3 reveals better performances than that of hexagonal WO 3 . Among all the investigated samples, the lithiated WO 3 annealed at 500 °C exhibits the highest discharge capacity and cycle performance (703 mAh g −1 after 10 cycles). We believe that the Li + remained in the solid structure of WO 3 can lead to a more stable structure. In addition, Li + could inhibit the oxidation of W 5+ during the heat treatment process, which increases the electron conductivity of WO 3 . Our results indicate that the electrochemical properties of WO 3 are strongly related to the residual precursor and crystal structure.

  5. Electronic structure of nanoparticles of substoichometric hexagonal tungsten oxides

    International Nuclear Information System (INIS)

    Khyzhun, O Y; Solonin, Y M

    2007-01-01

    X-ray photoelectron spectroscopy (XPS), X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) methods were used to study the electronic structure of hexagonal h-WO 3 and h-WO 2.8 nanoparticles. For comparison, nanopowder substoichiometric monoclinic tungsten oxides with close content of oxygen atoms, namely m-WO 3 and m-WO 2.77 compounds, were also investigated. For the mentioned oxides, XPS valence-band and corelevel spectra, XES O Kα bands and XAS W L III and O 1s edges were derived. The XPS valence-band spectra and O Kα emission bands in the mentioned hexagonal and monoclinic tungsten oxides were compared on a common energy scale. Both the O Kα bands and XPS valence-band spectra broaden somewhat in the sequences h-WO 3 → h-WO 2.8 and m-WO 3 → m-WO 2.77 , with the half-widths of the spectra being somewhat higher for the hexagonal oxides as compared with those for the monoclinic compounds. The effective positive charge state of tungsten atoms in h-WO 2.8 is very close to that in m-WO 2.77 , but the negative charge states of oxygen atoms are close to each other for all the tungsten oxides under consideration

  6. Structural variations and dielectric properties of (Bi1-xL ax ) 2Si O5 (0 ≤x ≤0.1 ): Polycrystallines synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses

    Science.gov (United States)

    Taniguchi, Hiroki; Tatewaki, Shingo; Yasui, Shintaro; Fujii, Yasuhiro; Yamaura, Jun-ichi; Terasaki, Ichiro

    2018-04-01

    This paper focuses on effects of isovalent La substitution on the crystal structure and dielectric properties of ferroelectric B i2Si O5 . Polycrystalline samples of (Bi1-xL ax ) 2Si O5 are synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses with a composition range of 0 ≤x ≤0.1 . The crystal structure changes from monoclinic to tetragonal with increasing La-substitution rate x at room temperature. This structural variation stems from the change in orientation of Si O4 tetrahedra that form one-dimensional chains when they are in the ordered configuration, thus suggesting that lone-pair electrons play an important role in sustaining one-dimensional chains of Si O4 tetrahedra. Synchronizing with the disordering of Si O4 chains, ferroelectric phase transition temperature of (Bi1-xL ax ) 2Si O5 sharply decreases as x increases, and ferroelectricity finally vanishes at around x =0.03 . The present results demonstrate that lone-pair electrons of Bi play an important role in the ferroelectricity of B i2Si O5 through propping the ordered structure of one-dimensional Si O4 chains with stereochemical activity. Furthermore, an additional phase transition has been first discovered in the low-temperature region of (Bi1-xL ax ) 2Si O5 with x ≤0.01 , where the ordered one-dimensional Si O4 chains remain.

  7. Direct structural and spectroscopic investigation of ultrathin films of tetragonal CuO: Six-fold coordinated copper

    NARCIS (Netherlands)

    Samal, D.; Tan, H.; Takamura, Y.; Siemons, W.; Verbeeck, J.; van Tendeloo, G.; Arenholz, E.; Jenkins, A.; Rijnders, Augustinus J.H.M.; Koster, Gertjan

    2014-01-01

    Unlike other 3d transition metal monoxides (MnO, FeO, CoO, and NiO), CuO is found in a low-symmetry distorted monoclinic structure rather than the rocksalt structure. We report here of the growth of ultrathin CuO films on SrTiO3 substrates; scanning transmission electron microscopy was used to show

  8. Synthesis and Properties of Layered-Structured Mn5O8 Nanorods

    DEFF Research Database (Denmark)

    Gao, Tao; Norby, Poul; Krumeich, Frank

    2010-01-01

    Mn5O8 nanorods were prepared by a topotactic conversion of γ-MnOOH nanorod precursors in nitrogen at 400 °C. The as-prepared Mn5O8 nanorods crystallized in a monoclinic structure (space group C2/m) with unit cell dimensions a = 10.3784(2) Å, b = 5.7337(7) Å, c = 4.8668(6) Å, and β = 109.491(6)°, ...

  9. DIMEC - Final Report

    DEFF Research Database (Denmark)

    Conrad, Finn

    1997-01-01

    Final report of the research project DIMEC - Danish InfoMechatronic Control supported by the Danish Technical Research Council, STVF.......Final report of the research project DIMEC - Danish InfoMechatronic Control supported by the Danish Technical Research Council, STVF....

  10. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Glasser, Alan H. [Fusion Theory and Computation Inc., Kingston, WA (United States)

    2018-02-02

    Final technical report on DE-SC0016106. This is the final technical report for a portion of the multi-institutional CEMM project. This report is centered around 3 publications and a seminar presentation, which have been submitted to E-Link.

  11. Optimization of C20 isomers structure

    International Nuclear Information System (INIS)

    Ndjaka, J.M.B.; Charlier, J.C.

    2001-07-01

    We have performed geometry optimization of various possible planar and three-dimensional C 20 geometries. The planar structures considered include a linear chain, a monoclinic ring, and a bicyclic bow tie; while the three-dimensional geometric; consisted of a bowl or corranulene structure and a fullerene cage. In agreement with Wang et al MP2's calculations, our results predict the corranulene bowl to be the lowest energy structure. From the ground state geometry to the highest energy, considered C 20 structures, listed in increasing energy, are bowl, cage, bow tie, ring and chain. For the ring and bow tie isomers, the shape of the optimized structure deviates from that of the initial configuration; while the shape of the optimised bowl, cage and chain remain unchanged. (author)

  12. Oxygen stoichiometry, superconductivity and structure of the Bi-2212 ceramics after thermal treatment in the inert atmosphere

    International Nuclear Information System (INIS)

    Bratukhin, P.V.; Aksenova, T.D.; Shavkin, S.V.; Komarov, A.O.; Voronkov, S.A.; Mozhaev, A.P.

    1993-01-01

    A complex study of the stoichiometry and superconducting properties has been performed as well as an X-ray structure analysis of Bi 1.6 Pb 0.4 Sr 2 Ca 1 Cu 2 O x ceramic samples after thermal treatment in the helium atmosphere. Annealing has been found to result in the reduction of the oxygen coefficient followed by the critical temperature rise and the decrease of the unit cell parameters which sharply distinguishes Bi2212 from Y123. Anisotropic widening of diffraction lines due to monoclinic distortions has been detected. Correlations between the monoclinic angle and the critical temperature have been disclosed. Structural changes in Bi2122 are 30-100 times smaller than in the Y123 structure under similar changes in T c

  13. Structural, morphological, gas sensing and photocatalytic characterization of MoO3 and WO3 thin films prepared by the thermal vacuum evaporation technique

    Science.gov (United States)

    Arfaoui, A.; Touihri, S.; Mhamdi, A.; Labidi, A.; Manoubi, T.

    2015-12-01

    Thin films of molybdenum trioxide and tungsten trioxide were deposited on glass substrates using a simplified thermal evaporation under vacuum method monitored by heat treatment in flowing oxygen at 500 °C for 1 h. The structural and morphological properties of the films were investigated using X-ray diffraction, Raman spectroscopy, atomic force microscopy and scanning electron microscopy. The X-ray diffraction analysis shows that the films of MoO3 and WO3 were well crystallized in orthorhombic and monoclinic phase respectively with the crystallites preferentially oriented toward (2 0 0) direction parallel a-axis for both samples. In literature, we have shown in previous papers that structural and surface morphology of metal thin films play an important role in the gas detection mechanism. In this article, we have studied the response evolution of MoO3 and WO3 thin films sensors ethanol versus time, working temperature and the concentration of the ethanol. It was found that these films had high sensitivity to ethanol, which made them as a good candidate for the ethanol sensor. Finally, the photocatalytic activity of the samples was evaluated with respect to the degradation reaction of a wastewater containing methylene blue (MB) under UV-visible light irradiation. The molybdenum trioxide exhibits a higher degradation rate than the tungsten trioxide thin films under similar experimental conditions.

  14. Structure characterization, photoluminescence and dielectric properties of a new hybrid compound containing chlorate anions of zincate (II)

    Science.gov (United States)

    Lassoued, Mohamed Saber; Abdelbaky, Mohammed S. M.; Ben Soltan, Wissem; Lassoued, Abdelmajid; Ammar, Salah; Gadri, Abdellatif; Ben Salah, Abdelhamid; García-Granda, Santiago

    2018-04-01

    A new hybrid compound, bis (2-aminophenylenamonium) tetrachlorozincate (II), was synthesized and formulated as (C6H9N2)2ZnCl4. Its crystal structure was solved by single crystal X-ray diffraction reveling that compound crystallizes in the monoclinic system, space group C2/c (N°: 15) with cell parameters a = 7.4957(4) Å, b = 25.6837(15) Å, c = 9.4041(5) Å, β = 94.35(0)°, V = 1805.23(45) Å3. Their atomic arrangement can be described as an alternation of inorganic and organic layers, [ZnCl4]2- tetrahedral anions and 2-aminophenylenamonium cations. The cohesion of the atomic arrangement is ensured by hydrogen bonds (strong Nsbnd H⋯N and weak Nsbnd H⋯Cl) and π-π stacking interactions between identical antiparallel organic moieties. In optical transmission and photoluminescence measurements, this material exhibit two absorption bands (253 and 316 nm) and a strong emission line (390 nm), while the thermal analysis disclosed a phase transition at 420-445 K previously to the sample decomposition at 476 K. Finally, electrical measurements were performed to discuss the phase-transition mechanism.

  15. Synthesis and Crystal Structure of a Three—dimensionla Manganese(Ⅱ)Complex COnstructed via Covalent and Hydrogen Bonds

    Institute of Scientific and Technical Information of China (English)

    WANGRui-Hu; ChenLi-Hua; 等

    2003-01-01

    The assembly of 1,4-benzenedicarboxylic acid (H2bdc),4,4′-bipyridine (4,4′-bipy),trimethyltin chloride and MnBr2.4H2O in hydrothermal conditions gave rise to a hydrogen-bonded three-dimensional complex {Mn(4,4′-bipy).4H2O](bdc}nwhich has been characterized by single-crystal X-ray diffraction.The complex crystallizes in the monoclinic system,space group,P2/n with a=7.0001(2),b=11.5540(3),c=11.4192(1)°↑A,β=101.754(2)°,V=904.21(4)°↑A3,Z=2,C18H20MnN2O8,Mr=447.30,Dc=1.643 g/cm3,F(000)=462 and μ(Mokα)=0.783mm1,The final R and wR are 0.0499 and 0.1301,respectively for 1335 observed reflctions with I≥2σ(I).The Mn(Ⅱ)is six-coordinated in a distorted octahedral geometry,4,4′-Bipyridine in a μ-bridge mode links [Mn(H2O)4]2+ into a linear cation chain.bdc acts as a counter anion and links the linear chains into a three-dimensional structure through hydrogen bonds.

  16. The VIMOS Public Extragalactic Redshift Survey (VIPERS). The growth of structure at 0.5 < z < 1.2 from redshift-space distortions in the clustering of the PDR-2 final sample

    Science.gov (United States)

    Pezzotta, A.; de la Torre, S.; Bel, J.; Granett, B. R.; Guzzo, L.; Peacock, J. A.; Garilli, B.; Scodeggio, M.; Bolzonella, M.; Abbas, U.; Adami, C.; Bottini, D.; Cappi, A.; Cucciati, O.; Davidzon, I.; Franzetti, P.; Fritz, A.; Iovino, A.; Krywult, J.; Le Brun, V.; Le Fèvre, O.; Maccagni, D.; Małek, K.; Marulli, F.; Polletta, M.; Pollo, A.; Tasca, L. A. M.; Tojeiro, R.; Vergani, D.; Zanichelli, A.; Arnouts, S.; Branchini, E.; Coupon, J.; De Lucia, G.; Koda, J.; Ilbert, O.; Mohammad, F.; Moutard, T.; Moscardini, L.

    2017-07-01

    We present measurements of the growth rate of cosmological structure from the modelling of the anisotropic galaxy clustering measured in the final data release of the VIPERS survey. The analysis is carried out in configuration space and based on measurements of the first two even multipole moments of the anisotropic galaxy auto-correlation function, in two redshift bins spanning the range 0.5 rate with negligible bias down to separations of 5 h-1 Mpc. Interestingly, the application to real data shows a weaker sensitivity to the details of non-linear RSD corrections compared to mock results. We obtain consistent values for the growth rate times the matter power spectrum normalisation parameter of fσ8 = 0.55 ± 0.12 and 0.40 ± 0.11 at effective redshifts of z = 0.6 and z = 0.86 respectively. These results are in agreement with standard cosmology predictions assuming Einstein gravity in a ΛCDM background. Based on observations collected at the European Southern Observatory, Cerro Paranal, Chile, using the Very Large Telescope under programs 182.A-0886 and partly 070.A-9007. Also based on observations obtained with MegaPrime/MegaCam, a joint project of CFHT and CEA/DAPNIA, at the Canada-France-Hawaii Telescope (CFHT), which is operated by the National Research Council (NRC) of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique (CNRS) of France, and the University of Hawaii. This work is based in part on data products produced at TERAPIX and the Canadian Astronomy Data Centre as part of the Canada-France-Hawaii Telescope Legacy Survey, a collaborative project of NRC and CNRS. The VIPERS web site is http://www.vipers.inaf.it/

  17. Structural, electronic properties and enhancement of electrical polarization in Er{sub 2}NiMnO{sub 6}/La{sub 2}NiMnO{sub 6} superlattice by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Haipeng; Deng, Longjiang [National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China); State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China); Sun, Xun, E-mail: sunxunphy@hotmail.com; Hou, Zhihua; Yang, Wen; Wang, Siyuan; Xie, Jianliang [State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China)

    2016-03-15

    Employing first-principles calculations, structural, electronic properties of new multiferroic material Er{sub 2}NiMnO{sub 6}/La{sub 2}NiMnO{sub 6} perovskite superlattice are investigated. This structure is computed as monoclinic phase with obvious distortion. The average in-plane anti-phase rotation angle, average out-of-plane in-phase rotation angle and other microscopic features are reported in this paper. Ni and Mn are found in this superlattice that stay high spin states. These microscopic properties play important roles in multiferroic properties. Based on these microscopic features, the relationship between the direction of spontaneous polarization and the order of substitution in neighboring A-O layers is explained. Finally, we try to enhance the electrical polarization magnitude by 32% by altering the previous superlattice as LaEr{sub 2}NiMnO{sub 7} structure. Our results show that both repulsion force of A site rare earth ions and the arrangement of B site ions can exert influences on spontaneous polarization.

  18. Structural, electronic properties and enhancement of electrical polarization in Er2NiMnO6/La2NiMnO6 superlattice by first-principles calculations

    Directory of Open Access Journals (Sweden)

    Haipeng Lu

    2016-03-01

    Full Text Available Employing first-principles calculations, structural, electronic properties of new multiferroic material Er2NiMnO6/La2NiMnO6 perovskite superlattice are investigated. This structure is computed as monoclinic phase with obvious distortion. The average in-plane anti-phase rotation angle, average out-of-plane in-phase rotation angle and other microscopic features are reported in this paper. Ni and Mn are found in this superlattice that stay high spin states. These microscopic properties play important roles in multiferroic properties. Based on these microscopic features, the relationship between the direction of spontaneous polarization and the order of substitution in neighboring A-O layers is explained. Finally, we try to enhance the electrical polarization magnitude by 32% by altering the previous superlattice as LaEr2NiMnO7 structure. Our results show that both repulsion force of A site rare earth ions and the arrangement of B site ions can exert influences on spontaneous polarization.

  19. 1,3-dialkyl- and 1,3-diaryl-3,4,5,6-tetrahydropyrimidin-2-ylidene rhodium(i) and palladium(II) complexes: synthesis, structure, and reactivity.

    Science.gov (United States)

    Mayr, Monika; Wurst, Klaus; Ongania, Karl-Hans; Buchmeiser, Michael R

    2004-03-05

    -ylidene)(2) (2+)(Ag(2)Br(2)Cl(4) (4-))(1/2) (15) and Pd[1,3-bis(2-propyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene)(2)]Cl(2) (16). Complex 15 crystallizes in the monoclinic space group P2(1)/c, and 16 in the monoclinic space group C(2)/c. The catalytic activity of 15 and 16 in Heck-type reactions was studied in detail. Both compounds are highly active in the coupling of aliphatic and aromatic vinyl compounds with aryl bromides and chlorides with turnover numbers (TONs) up to 2000000. Stabilities of 15 and 16 under Heck-couplings conditions were correlated with their molecular structure. Finally, selected kinetic data for these couplings are presented.

  20. Final focus nomenclature

    International Nuclear Information System (INIS)

    Erickson, R.

    1986-01-01

    The formal names and common names for all devices in the final focus system of the SLC are listed. The formal names consist of a device type designator, microprocessor designator, and a four-digit unit number

  1. Final focus test beam

    International Nuclear Information System (INIS)

    1991-03-01

    This report discusses the following: the Final Focus Test Beam Project; optical design; magnets; instrumentation; magnetic measurement and BPM calibration; mechanical alignment and stabilization; vacuum system; power supplies; control system; radiation shielding and personnel protection; infrastructure; and administration

  2. WMO Marine Final Reports

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Final reports of the World Meteorological Organization (WMO) Commission for Marine Meteorology, Commission for Synoptic Meteorology, and Commission for Basic...

  3. Transacsys PLC - Final Results

    CERN Multimedia

    2002-01-01

    Final results from Transacsys PLC. A subsidary of this company was set up to develop the CERN EDH system into a commercial product but incurred too much financial loss so the project was cancelled (1/2 page).

  4. Final focus nomenclature

    Energy Technology Data Exchange (ETDEWEB)

    Erickson, R.

    1986-08-08

    The formal names and common names for all devices in the final focus system of the SLC are listed. The formal names consist of a device type designator, microprocessor designator, and a four-digit unit number. (LEW)

  5. Data breaches. Final rule.

    Science.gov (United States)

    2008-04-11

    This document adopts, without change, the interim final rule that was published in the Federal Register on June 22, 2007, addressing data breaches of sensitive personal information that is processed or maintained by the Department of Veterans Affairs (VA). This final rule implements certain provisions of the Veterans Benefits, Health Care, and Information Technology Act of 2006. The regulations prescribe the mechanisms for taking action in response to a data breach of sensitive personal information.

  6. Regional final energy consumptions

    International Nuclear Information System (INIS)

    2011-01-01

    This report comments the differences observed between the French regions and also between these regions and national data in terms of final energy consumption per inhabitant, per GDP unit, and per sector (housing and office building, transport, industry, agriculture). It also comments the evolutions during the last decades, identifies the most recent trends

  7. Deep inelastic final states

    International Nuclear Information System (INIS)

    Girardi, G.

    1980-11-01

    In these lectures we attempt to describe the final states of deep inelastic scattering as given by QCD. In the first section we shall briefly comment on the parton model and give the main properties of decay functions which are of interest for the study of semi-inclusive leptoproduction. The second section is devoted to the QCD approach to single hadron leptoproduction. First we recall basic facts on QCD log's and derive after that the evolution equations for the fragmentation functions. For this purpose we make a short detour in e + e - annihilation. The rest of the section is a study of the factorization of long distance effects associated with the initial and final states. We then show how when one includes next to leading QCD corrections one induces factorization breaking and describe the double moments useful for testing such effects. The next section contains a review on the QCD jets in the hadronic final state. We begin by introducing the notion of infrared safe variable and defining a few useful examples. Distributions in these variables are studied to first order in QCD, with some comments on the resummation of logs encountered in higher orders. Finally the last section is a 'gaullimaufry' of jet studies

  8. The 'final order' problem

    NARCIS (Netherlands)

    Teunter, RH; Haneveld, WKK

    1998-01-01

    When the service department of a company selling machines stops producing and supplying spare parts for certain machines, customers are offered an opportunity to place a so-called final order for these spare parts. We focus on one customer with one machine. The customer plans to use this machine up

  9. On the novel double perovskites A2Fe(Mn0.5W0.5)O6 (A= Ca, Sr, Ba). Structural evolution and magnetism from neutron diffraction data

    Science.gov (United States)

    García-Ramos, Crisanto A.; Larrégola, Sebastián; Retuerto, María; Fernández-Díaz, María Teresa; Krezhov, Kiril; Alonso, José Antonio

    2018-06-01

    New A2Fe(Mn0.5W0.5)O6 (A = Ca, Sr, Ba) double perovskite oxides have been prepared by ceramic techniques. X-ray diffraction (XRD) complemented with neutron powder diffraction (NPD) indicate a structural evolution from monoclinic (space group P21/n) for A = Ca to cubic (Fm-3m) for A = Sr and finally to hexagonal (P63/mmc) for A = Ba as the perovskite tolerance factor increases with the A2+ ionic size. The three oxides present different tilting schemes of the FeO6 and (Mn,W)O6 octahedra. NPD data also show evidence in all cases of a considerable anti-site disordering, involving the partial occupancy of Fe positions by Mn atoms, and vice-versa. Magnetic susceptibility data show magnetic transitions below 50 K characterized by a strong irreversibility between ZFC and FC susceptibility curves. The A = Ca perovskite shows a G-type magnetic structure, with weak ordered magnetic moments due to the mentioned antisite disordering. Interesting magnetostrictive effects are observed for the Sr perovskite below 10 K.

  10. Synthesis and structure determination of new open-framework chromium carboxylate MIL-105 or CrIII(OH).{O2C-C6(CH3)4-CO2}.nH2O

    International Nuclear Information System (INIS)

    Serre, Christian; Millange, Franck; Devic, Thomas; Audebrand, Nathalie; Van Beek, Wouter

    2006-01-01

    Two new three-dimensional chromium(III) dicarboxylate, MIL-105 or Cr III (OH).{O 2 C-C 6 (CH 3 ) 4 -CO 2 }.nH 2 O, have been obtained under hydrothermal conditions, and their structures solved using X-ray powder diffraction data. Both solids are structural analogs of the known Cr benzenedicarboxylate compound (MIL-53). Both contain trans corner-sharing CrO 4 (OH) 2 octahedral chains connected by tetramethylterephthalate di-anions. Each chain is linked by the ligands to four other chains to form a three-dimensional framework with an array of 1D pores channels. The pores of the high temperature form of the solid, MIL-105ht, are empty. However, MIL-105ht re-hydrates at room temperature to finally give MIL-105lt with pores channels filled with free water molecules (lt: low temperature form; ht: high temperature form). The thermal behaviour of the two solids has been investigated using TGA. Crystal data for MIL-105ht: monoclinic space group C2/c with a = 19.653(1) A, b = 9.984(1) A, c = 6.970(1) A, β = 110.67(1) o and Z = 4. Crystal data for MIL-105lt: orthorhombic space group Pnam with a = 17.892(1) A, b = 11.165(1) A, c = 6.916(1) A and Z = 4

  11. Solid State Structure of Poly(9,9-dinonylfluorene)

    DEFF Research Database (Denmark)

    Torkkeli, Mika; Galbrecht, Frank; Scherf, Ullrich

    2015-01-01

    We report on X-ray diffraction and grazing-incidence X-ray diffraction data of poly(9,9-dinonylfluorene) (PF9) in bulk, thin films and in the 1% methylcyclohexane gel. We denote the main crystalline phase as alpha phase and propose that the unit cell is monoclinic (a = 29.31 angstrom, b = 23.......1 angstrom, and c = 16.7 angstrom). Structural analogues to other 9,9-di-n-alkyl-substituted polyfluorenes are discussed in terms of unit cell parameters and backbone geometry....

  12. Structural phase transitions at high-temperature in double perovskite Sr{sub 2}GdRuO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Triana, C.A.; Corredor, L.T.; Landinez Tellez, D.A. [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, A.A. 14490, Bogota D.C (Colombia); Roa-Rojas, J., E-mail: jroar@unal.edu.co [Grupo de Fisica de Nuevos Materiales, Departamento de Fisica, Universidad Nacional de Colombia, A.A. 14490, Bogota D.C (Colombia)

    2012-08-15

    The crystal structure evolution of the Sr{sub 2}GdRuO{sub 6} complex perovskite at high-temperature has been investigated over a wide temperature range between 298 K{<=}T{<=}1273 K. Powder X-ray diffraction measurements at room temperature and Rietveld analysis show that this compounds crystallizes in a monoclinic perovskite-type structure with P2{sub 1}/n (no. 14) space group and the 1:1 ordered arrangement of Ru{sup 5+} and Gd{sup 3+} cations over the six-coordinate M sites, with lattice parameters a=5.81032(8) A, b=5.82341(4) A, c=8.21939(7) A, V=278.11(6) A{sup 3} and angle {beta}=90.311(2){sup o}. The high-temperature analysis shows that this material suffers two-phase transitions. At 373 K it adopts a monoclinic perovskite structure with I2/m space group, and lattice parameters a=5.81383(2) A, b=5.82526(4) A, c=8.22486(1) A, V=278.56(2) A{sup 3} and angle {beta}=90.28(2){sup o}. Above of 773 K, it suffers a phase transition from monoclinic I2/m to tetragonal I4/m, with lattice parameters a=5.84779(1) A, c=8.27261(1) A, V=282.89(5) A{sup 3} and angle {beta}=90.02(9){sup o}. The high-temperature phase transition from monoclinic I2/m to tetragonal I4/m is characterized by strongly anisotropic displacements of the anions.

  13. CMS Is Finally Completed

    CERN Multimedia

    2008-01-01

    Yet another step in the completion of the Large Hadron Collider was taken yesterday morning, as the final element of the Compact Muon Solenoid was lowered nearly 100 meters bellow ground. After more than eight years of work at the world's most powerful particle accelerator, scientists hope that they will be able to start initial experiments with the LHC until the end of this year.

  14. Catarse e Final Feliz

    Directory of Open Access Journals (Sweden)

    Myriam Ávila

    2001-12-01

    Full Text Available Resumo: É a certeza de que nada mais – ou nada importante – pode acontecer após o final de um conto que permite o acontecimento da catarse. Se na maioria das narrativas existe algum tipo de dénouement, em algumas delas isso acontece de maneira especialmente satisfatória e afirmativa. O conto de fadas é uma dessas formas narrativas onde o efeito catártico é extremo e preenche objetivos específicos, de acordo com Bruno Bettelheim. Hollywood mimetizou essa forma como estratégia de sedução, iniciando a tradição do final feliz no cinema. A partir do conto de fadas Cinderela, em diferentes versões, juntamente com a animação homônima da Disney e ainda duas versões do filme Sabrina, será traçada aqui uma relação entre a catarse e o final feliz nos contos de fada, bem como seu uso pela indústria cultural. Palavras-chave: catarse, contos de fada, Hollywood

  15. Synthesis, structure, and physicochemical investigations of the new α Cu 0.50TiO(PO 4) oxyphosphate

    Science.gov (United States)

    Benmokhtar, S.; Belmal, H.; El Jazouli, A.; Chaminade, J. P.; Gravereau, P.; Pechev, S.; Grenier, J. C.; Villeneuve, G.; de Waal, D.

    2007-02-01

    The room-temperature crystal structure of a new Cu(II) oxyphosphate— α Cu 0.50IITiO(PO 4)—was determined from X-ray single crystals diffraction data, in the monoclinic system, space group P2 1/c. The refinement from 5561 independent reflections lead to the following parameters: a=7.5612(4)Å, b=7.0919(4)Å, c=7.4874(4)Å, β=122.25(1)°, Z=4, with the final R=0.0198, wR=0.0510. The structure of α Cu 0.50IITiO(PO 4) can be described as a TiOPO 4 framework constituted by chains of tilted corner-sharing [TiO 6] octahedra running parallel to the c-axis and cross linked by phosphate [PO 4] tetrahedra, where one-half of octahedral cavities created are occupied by Cu atoms. Ti atoms are displaced from the center of octahedra units in alternating long (2.308 Å) and short (1.722 Å) Ti-O(1) bonds along chains. Such O(1) atoms not linked to P atoms justify the oxyphosphate formulation α Cu 0.50TiO(PO 4). The divalent cations Cu 2+ occupy a Jahn-Teller distorted octahedron sharing two faces with two [TiO 6] octahedra. EPR and optical measurements are in good agreement with structural data. The X-ray diffraction results are supported by Raman and infrared spectroscopy studies that confirmed the existence of the infinite chains -Ti-O-Ti-O-Ti-. α Cu 0.50TiO(PO 4) shows a Curie-Weiss paramagnetic behavior in the temperature range 4-80 K.

  16. Technical Report - FINAL

    Energy Technology Data Exchange (ETDEWEB)

    Barbara Luke, Director, UNLV Engineering Geophysics Laboratory

    2007-04-25

    Improve understanding of the earthquake hazard in the Las Vegas Valley and to assess the state of preparedness of the area's population and structures for the next big earthquake. 1. Enhance the seismic monitoring network in the Las Vegas Valley 2. Improve understanding of deep basin structure through active-source seismic refraction and reflection testing 3. Improve understanding of dynamic response of shallow sediments through seismic testing and correlations with lithology 4. Develop credible earthquake scenarios by laboratory and field studies, literature review and analyses 5. Refine ground motion expectations around the Las Vegas Valley through simulations 6. Assess current building standards in light of improved understanding of hazards 7. Perform risk assessment for structures and infrastructures, with emphasis on lifelines and critical structures 8. Encourage and facilitate broad and open technical interchange regarding earthquake safety in southern Nevada and efforts to inform citizens of earthquake hazards and mitigation opportunities

  17. Final Technical Report

    International Nuclear Information System (INIS)

    Diedhiou, Papa Madiallacke

    2010-01-01

    The established training programme, covering three months is structured over 2 main components: 1. Induced mutagenesis for the genetic improvement of Jatropha; 2. Genotyping using molecular markers in order to link phenotypic diversity to genotype.

  18. Mono pile foundation. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Lyngesen, S.; Brendstrup, C.

    1997-02-01

    The use of mono piles as foundations for maritime structures has been developed during the last decades. The installation requirements within the offshore sector have resulted in equipment enabling driving of piles up to 3-4 m to large penetration depths. The availability of this equipment has made the use of large mono piles feasible as foundations for structures like wind turbines. The mono pile foundations consists of three parts; the bare pile, a conical transition and a boat landing. All parts are prefitted at the yard in order to minimise the installation work that has to be carried out offshore. The study of a mono pile foundations for a 1.5 MW wind turbine has been conducted for two locations, Horns Rev and Roedsand. Three different water depths: 5, 8 and 11 m have been investigated in the study. The on-site welding between pile and conical transition is performed by an automatic welding machine. Final testing and eventually repair of the weld are conducted at least 16 hours after welding. This is followed by final installation of J-tube, tie-in to subsea cables and installation of the impressed current system for corrosive protection of the mono pile. The total cost for procurement and installation of the mono pile using the welded connection is estimated. The price does not include procurement and installation of access platform and boat landing. These costs are estimated to 250.000 DKK. Depending on water depth the cost of the pile ranges from 2,2 to 2,7 million DKK. Procurement and fabrication of the pile are approx. 75% of the total costs. The remaining 25% are due to installation. The total costs are very sensitive to the unit price of pile steel. During the project it became obvious that ice load has a very large influence on the dimensions of the mono pile. (EG)

  19. The crystal structure of scandium dyhydrate triglycolate

    International Nuclear Information System (INIS)

    Dukareva, L.M.; Antishkina, A.S.; Porai-Koshits, M.A.; Ostrikova, V.N.; Arkhangel'skij, I.V.; Amanov, A.Z.

    1978-01-01

    The structure of colorless crystals of scandium glycolate dehydrate Sc(CH 2 OHCOO) 3 x2H 2 O, synthesized at the chemical department of MSU has been investigated. Parameters of the monoclinic lattice are determined according to roentgenograms of swing and Kforograms and are specified using the DRON-1 diffractor: a=14.624-+0.005 A; b=13.052-+0.003 A; c=5.730+-0.003 A; γ=96.26 deg+-0.01 deg; rhosub(exper.)=1.09 g/cm 3 ; Z=4; Sp.=P 2/b. Experimental photographic data are obtained using the KFOR chamber. Scannings of the layer lines h anti Ko-h anti K4, containing 742 independent reflexes are taken. Deciphering of the structure is carried out by means of analysis of the Paterson functions distribution and conventional and differential electron densities. Description of the system is presented

  20. DANAERO MW: Final Report

    DEFF Research Database (Denmark)

    Troldborg, Niels; Bak, Christian; Aagaard Madsen, Helge

    This report describes the results of the EUDP funded DANAERO MW II project carried out by DTU Wind Energy (formerly Risø DTU) and the industrial partners, LM Wind Power, Vestas Wind Systems A/S and Siemens Wind Power. An overview of the data available from the project as well as the results from...... analysis of the data is given with the main objective to explore in detail the influence of atmospheric and wake turbulence on MW turbine performance, loading and stability. Finally, validation and demonstration of simulation codes are carried out....

  1. The final cool down

    CERN Multimedia

    Thursday 29th May, the cool-down of the final sector (sector 4-5) of LHC has begun, one week after the start of the cool-down of sector 1-2. It will take five weeks for the sectors to be cooled from room temperature to 5 K and a further two weeks to complete the cool down to 1.9 K and the commissioning of cryogenic instrumentation, as well as to fine tune the cryogenic plants and the cooling loops of cryostats.Nearly a year and half has passed since sector 7-8 was cooled for the first time in January 2007. For Laurent Tavian, AT/CRG Group Leader, reaching the final phase of the cool down is an important milestone, confirming the basic design of the cryogenic system and the ability to operate complete sectors. “All the sectors have to operate at the same time otherwise we cannot inject the beam into the machine. The stability and reliability of the cryogenic system and its utilities are now very important. That will be the new challenge for the coming months,” he explains. The status of the cool down of ...

  2. Cosmology Without Finality

    Science.gov (United States)

    Mahootian, F.

    2009-12-01

    The rapid convergence of advancing sensor technology, computational power, and knowledge discovery techniques over the past decade has brought unprecedented volumes of astronomical data together with unprecedented capabilities of data assimilation and analysis. A key result is that a new, data-driven "observational-inductive'' framework for scientific inquiry is taking shape and proving viable. The anticipated rise in data flow and processing power will have profound effects, e.g., confirmations and disconfirmations of existing theoretical claims both for and against the big bang model. But beyond enabling new discoveries can new data-driven frameworks of scientific inquiry reshape the epistemic ideals of science? The history of physics offers a comparison. The Bohr-Einstein debate over the "completeness'' of quantum mechanics centered on a question of ideals: what counts as science? We briefly examine lessons from that episode and pose questions about their applicability to cosmology. If the history of 20th century physics is any indication, the abandonment of absolutes (e.g., space, time, simultaneity, continuity, determinacy) can produce fundamental changes in understanding. The classical ideal of science, operative in both physics and cosmology, descends from the European Enlightenment. This ideal has for over 200 years guided science to seek the ultimate order of nature, to pursue the absolute theory, the "theory of everything.'' But now that we have new models of scientific inquiry powered by new technologies and driven more by data than by theory, it is time, finally, to relinquish dreams of a "final'' theory.

  3. Crystal structure and thermal property of polyethylene glycol octadecyl ether

    International Nuclear Information System (INIS)

    Meng, Jie-yun; Tang, Xiao-fen; Li, Wei; Shi, Hai-feng; Zhang, Xing-xiang

    2013-01-01

    Highlights: ► The crystal structure of C18En for n ≥ 20 is a monoclinic system. ► Polyethylene glycol octadecyl ether crystallizes perfectly. ► The number of repeat units has significant effect on the melting, crystallizing temperature and enthalpy. ► The thermal stable temperature increases rapidly with increasing the number of repeat unit. - Abstract: The crystal structure, phase change property and thermal stable temperature (T d ) of polyethylene glycol octadecyl ether [HO(CH 2 CH 2 O) n C 18 H 37 , C18En] with various numbers of repeat units (n = 2, 10, 20 and 100) as phase change materials (PCMs) were investigated using temperature variable Fourier transformed infrared spectroscopy (FTIR), wide-angle X-ray diffraction (XRD), differential scanning calorimetry (DSC), and thermogravimetric analysis (TG). C18En crystallizes perfectly at 0 °C; and the crystal structure for n ≥ 20 is a monoclinic system. The number of repeat units has great effect on the phase change properties of C18En. The thermal stable temperature increases rapidly with increasing the number of repeat units. They approach to that of PEG-2000 as the number of repeat units is more than 10. T d increases rapidly with increasing the number of repeat units. C18En are a series of promising polymeric PCMs

  4. The low-temperature structural behavior of sodium 1-carba-closo-decaborate: NaCB{sub 9}H{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Hui, E-mail: hui.wu@nist.gov [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102 (United States); Tang, Wan Si [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102 (United States); Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742-2115 (United States); Zhou, Wei [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102 (United States); Tarver, Jacob D. [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102 (United States); National Renewable Energy Laboratory, Golden, CO 80401 (United States); Stavila, Vitalie [Energy Nanomaterials, Sandia National Laboratories, Livermore, CA 94551 (United States); Brown, Craig M. [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102 (United States); Udovic, Terrence J., E-mail: udovic@nist.gov [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899-6102 (United States)

    2016-11-15

    Two ordered phases of the novel solid superionic conductor sodium 1-carba-closo-decaborate (NaCB{sub 9}H{sub 10}) were identified via synchrotron x-ray powder diffraction in combination with first-principles calculations and neutron vibrational spectroscopy. A monoclinic packing of the large ellipsoidal CB{sub 9}H{sub 10}{sup −} anions prevails at the lowest temperatures, but a first-order transformation to a slightly modified orthorhombic packing is largely complete by 240 K. The CB{sub 9}H{sub 10}{sup −} anion orientational alignments and Na{sup +} cation interstitial sitings in both phases are arranged so as to minimize the cation proximities to the uniquely more positive C-bonded H atoms of the anions. These results provide valuable structural information pertinent to understanding the relatively low-temperature, entropy-driven, order-disorder phase transition for this compound. - Graphical abstract: Ordered monoclinic and orthorhombic NaCB{sub 9}H{sub 10} phases were determined by XRD and DFT computations and corroborated by neutron vibrational spectroscopy. - Highlights: • Two T-dependent ordered structures of Na(1-CB{sub 9}H{sub 10}) were determined by XRD. • The lower-T monoclinic to higher-T orthorhombic transition occurs from 210 to 240 K. • The main structural differences involve changes in the canting of the CB{sub 9}H{sub 10}{sup −} anions. • DFT and neutron vibrational spectroscopy corroborate the lower-T monoclinic structure. • The results are important for understanding the nature of this superionic conductor.

  5. Chemical Substitution-Induced and Competitive Formation of 6H and 3C Perovskite Structures in Ba3-xSrxZnSb2O9: The Coexistence of Two Perovskites in 0.3 ≤ x ≤ 1.0.

    Science.gov (United States)

    Li, Jing; Jiang, Pengfei; Gao, Wenliang; Cong, Rihong; Yang, Tao

    2017-11-20

    6H and 3C perovskites are important prototype structures in materials science. We systemically studied the structural evolution induced by the Sr 2+ -to-Ba 2+ substitution to the parent 6H perovskite Ba 3 ZnSb 2 O 9 . The 6H perovskite is only stable in the narrow range of x ≤ 0.2, which attributes to the impressibility of [Sb 2 O 9 ]. The preference of 90° Sb-O-Sb connection and the strong Sb 5+ -Sb 5+ electrostatic repulsion in [Sb 2 O 9 ] are competitive factors to stabilize or destabilize the 6H structure when chemical pressure was introduced by Sr 2+ incorporation. Therefore, in the following, a wide two-phase region containing 1:2 ordered 6H-Ba 2.8 Sr 0.2 ZnSb 2 O 9 and rock-salt ordered 3C-Ba 2 SrZnSb 2 O 9 was observed (0.3 ≤ x ≤ 1.0). In the final, the successive symmetry descending was established from cubic (Fm3̅m, 1.3 ≤ x ≤ 1.8) to tetragonal (I4/m, 2.0 ≤ x ≤ 2.4), and finally to monoclinic (I2/m, 2.6 ≤ x ≤ 3.0). Here we proved that the electronic configurations of B-site cations, with either empty, partially, or fully filled d-shell, would also affect the structure stabilization, through the orientation preference of the B-O covalent bonding. Our investigation gives a deeper understanding of the factors to the competitive formation of perovskite structures, facilitating the fine manipulation on their physical properties.

  6. Final Technical Report

    International Development Research Centre (IDRC) Digital Library (Canada)

    Tommy Ngai

    2014-03-31

    Mar 31, 2014 ... framework, based on the Kirkpatrick model (Kirkpatrick, D.L. ..... organizations provide education and training services in water and sanitation. .... Although this resulted in slightly more complicated administrative processes, the new structure ..... water and sanitation supplies in rural sub-Saharan Africa.

  7. Synthesis and structural investigation of new Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) compounds

    Science.gov (United States)

    Patel, Akhilesh K.; Singh, Harishchandra; Suresh, K. G.

    2018-05-01

    The new polycrystalline compounds Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) were prepared by sol-gel method and their structural properties have been studied. Structural investigation through Rietveld method shows monoclinic structure with space group P21/c for all compounds. All compounds polyhedral structure found to be in octahedral form with cations (M) at the center and six oxygen atoms at corner of octahedral structure. The lattice parameters variation with Ni substitution are found to be decreasing with Ni substitution.

  8. Final report for DESC0004031

    Energy Technology Data Exchange (ETDEWEB)

    Kitchin, John [Carnegie Mellon Univ., Pittsburgh, PA (United States)

    2016-08-08

    In this project we aim to develop new multicomponent oxide-based electrocatalysts for the oxygen evolution reaction using combined theoretical and experimental approaches. We use density functional theory to compute the electronic structure and reactivity proxies of model oxide materials. From the understanding generated from these calculations, we synthesize materials and characterize their oxygen evolution activity. We use in situ spectroscopic methods to characterize oxide electrodes under reaction conditions. We also develop new data sharing strategies to facilitate the reuse of our data by others. Our work has several potential impacts of interest to DOE. First, the discovery of new oxygen evolution electrocatalysts directly affects the efficiency of many energy-related processes from hydrogen generation to air separation and electrochemical fuel synthesis. Second, we have identified new ways to promote the oxygen evolution reaction for some materials through the electrolyte. This opens new pathways to improving the efficiency of processes involving oxygen evolution. The ability to characterize electrodes under operating conditions enables new insights into the actual structure and composition of the materials, which we are finding are not the same as the as prepared materials. Finally, DOE has significant need and interest in improving the ability to share data among researchers.

  9. Final Scientific EFNUDAT Workshop

    CERN Multimedia

    CERN. Geneva

    2010-01-01

    The Final Scientific EFNUDAT Workshop - organized by the CERN/EN-STI group on behalf of n_TOF Collaboration - will be held at CERN, Geneva (Switzerland) from 30 August to 2 September 2010 inclusive.EFNUDAT website: http://www.efnudat.euTopics of interest include: Data evaluationCross section measurementsExperimental techniquesUncertainties and covariancesFission propertiesCurrent and future facilities  International Advisory Committee: C. Barreau (CENBG, France)T. Belgya (IKI KFKI, Hungary)E. Gonzalez (CIEMAT, Spain)F. Gunsing (CEA, France)F.-J. Hambsch (IRMM, Belgium)A. Junghans (FZD, Germany)R. Nolte (PTB, Germany)S. Pomp (TSL UU, Sweden) Workshop Organizing Committee: Enrico Chiaveri (Chairman)Marco CalvianiSamuel AndriamonjeEric BerthoumieuxCarlos GuerreroRoberto LositoVasilis Vlachoudis Workshop Assistant: Géraldine Jean

  10. AIPM Final Report

    Energy Technology Data Exchange (ETDEWEB)

    John Mookken

    2006-06-30

    The final AIPM project report consists of six sections. Each section includes information on the original AIPM project and extension work on the high temperature design. The first section (1) provides an overview of the program and highlights the significant targets to meet at the end of the program. The next section (2) summarizes the significant technical accomplishments by the SEMIKRON AIPM team during the course of the project. Greater technical details are provided in a collection of all the quarterly reports which can be found in the appendix. Section three (3) presents some the more significant technical data collected from technology demonstrators. Section four (4) analyzes the manufacturing cost or economic aspects of producing 100,000 units/yr. Section five (5) describes the commercialization efforts of the AIPM technology into the automotive market. The last section (6) recommends follow on work that will build on the efforts and achievements of the AIPM program.

  11. Chernobyl: the final warning

    International Nuclear Information System (INIS)

    Gale, R.P.; Hauser, Thomas.

    1988-01-01

    Following the Chernobyl accident in 1986, a book has been written with firstly an introduction to the basic principles and development of nuclear power, followed by a brief review of previous nuclear power plant accidents and then a short account of the Chernobyl accident itself. The main text of the book however contains the personal story of Dr. Robert Peter Yale, head of the Bone Marrow Transplant Unit at the UCLA Medical Center in Los Angeles who travelled to Russia six times to help the victims of the Chernobyl accident. The final part of the book discusses the safety of nuclear power and the dangers of the proliferation of nuclear weapons. (U.K.)

  12. Cosmological Final Focus Systems

    International Nuclear Information System (INIS)

    Irwin, J

    2004-01-01

    We develop the many striking parallels between the dynamics of light streams from distant galaxies and particle beams in accelerator final focus systems. Notably the deflections of light by mass clumps are identical to the kicks arising from the long-range beam-beam interactions of two counter-rotating particle beams (known as parasitic crossings). These deflections have sextupolar as well as quadrupolar components. We estimate the strength of such distortions for a variety of circumstances and argue that the sextupolar distortions from clumping within clusters may be observable. This possibility is enhanced by the facts that (1) the sextupolar distortions of background galaxies is a factor of 5 smaller than the quadrupolar distortion, (2) the angular orientation of the sextupolar and quadrupolar distortions from a mass distribution would be correlated, appearing as a slightly curved image, (3) these effects should be spatially clumped on the sky

  13. Multimuon final states

    International Nuclear Information System (INIS)

    Crespo, J.-M.

    1980-04-01

    Multimuon final states have been detected by 3 experiments in the interactions of the muon beams of CERN (280 GeV) and FNAL (210 GeV) with heavy targets. For the first time production of J/PSI (3100) by space-like photons has been observed and its dependence on ν, Q 2 and t compared to Vector Dominance and photon-gluon fusion models. Also a clear signal has been seen for 3μ above QED tridents (outside J/PSI mass range) and 2μ events which are well described by charm production. An upper limit for the production of the T by high energy muons has been set

  14. Stardust Final Conference

    CERN Document Server

    Minisci, Edmondo; Summerer, Leopold; McGinty, Peter

    2018-01-01

    Space debris and asteroid impacts pose a very real, very near-term threat to Earth. In order to help study and mitigate these risks, the Stardust program was formed in 2013. This training and research network was devoted to developing and mastering techniques such as removal, deflection, exploitation, and tracking. This book is a collection of many of the topics addressed at the Final Stardust Conference, describing the latest in asteroid monitoring and how engineering efforts can help us reduce space debris. It is a selection of studies bringing together specialists from universities, research institutions, and industry, tasked with the mission of pushing the boundaries of space research with innovative ideas and visionary concepts. Topics covered by the Symposium: Orbital and Attitude Dynamics Modeling Long Term Orbit and Attitude Evolution Particle Cloud Modeling and Simulation Collision and Impact Modelling and Simulation, Re-entry Modeling and Simulation Asteroid Origins and Characterization Orbit and A...

  15. Final technical report

    DEFF Research Database (Denmark)

    Juhl, Thomas Winther; Nielsen, Jakob Skov

    gas jet chamber and laser beam path from the final focusing mirror. The project consists of three phases: Phase 1: Fundamental studies of cutting front mechanisms, beam propagation, nozzle design and chemical reactions in the cut kerf with special emphasize on high laser powers and thick sections...... cutting nozzle which can be adjusted independently to the laser beam has been developed. The position of the focus relative the workpiece can be adjusted to cutting applications with relatively large processing windows, i.e. both mild and stainless steels, and of a broad thickness range. A build-in auto......This project entails research with the goal to extend laser cutting of steel based metals to thickness above 20 mm and laser powers in the 10 kW range, with adequate accuracy and economically viable cutting speeds. The technical approach is to develop mirror based cutting heads with truly coaxial...

  16. Final Scientific/Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Reeder, Richard [Stony Brook Univ., NY (United States); Phillips, Brian [Stony Brook Univ., NY (United States)

    2017-10-18

    A variety of calcifying organisms produce a transient or metastable amorphous calcium carbonate (ACC) precursor phase that is assembled and subsequently transformed into a crystalline biomineral, typically calcite or aragonite. The complex shapes, hierarchical structures, and unique physical properties of the biominerals that result from this calcification pathway have stimulated interest in adapting these concepts for the design and creation of bio-inspired functional materials in the laboratory. ACC also forms as a reactive precursor in diverse inorganic systems and is likely to play a much broader role in calcium carbonate formation. Knowledge of the structure, composition, and behavior of this metastable phase is critical for establishing a structural and mechanistic framework for calcium carbonate formation and its role in biogeochemical processes, including carbon cycling. Minor additives, such as magnesium, phosphorus, and organic macromolecules, are known to play important roles in controlling ACC stability, transformation kinetics, and selection of final crystalline polymorph. Molecular water also occurs in many types of ACC and is thought to play a structural role in its stability and transformation behavior. One of the major challenges that remain unresolved is identification of the structural basis for the role of these minor additives and molecular water. The absence of long-range order in ACC, and other amorphous phases, has posed a challenge for study by techniques commonly used for crystalline solids. Preliminary studies in our group show that the combination of two techniques, synchrotron X-ray-based pair distribution function (PDF) analysis and nuclear magnetic resonance (NMR) spectroscopy can provide entirely new insight to structural properties of synthetic ACC over length scales that are most relevant for understanding its transformation properties. Building on preliminary experiments, we propose a systematic study of synthesis, structure, and

  17. Molecular and crystal structure of nido-9-C5H5N-11-I-7,8-C2B9H10: supramolecular architecture via hydrogen bonding X-H...I (X = B, C)

    International Nuclear Information System (INIS)

    Polyanskaya, T.M.

    2006-01-01

    A monocrystal X-ray diffraction study of a new iodine-containing cluster compound 9-(pyridine)-11-iodo-decahydro-7,8-dicarba-nido-undecaborane [9-C 5 H 5 N-11-I-7,8-C 2 B 9 H 10 ] has been performed. Crystal data: C 7 H 15 B 9 NI, M = 337.39, monoclinic, space group P2 1 /c, unit cell parameters: a=9.348(1) A, b=11.159(1) A, c=13.442(2) A, β=98.13(1) deg, V=1388.1(5) A 3 , Z=4, d calc = 1.614 g/cm 3 , T = 295 K, F(000)=648, μ=2.276 mm -1 . The structure was solved by a direct method and refined in the full-matrix anisotropic approximation (isotropic for hydrogen atoms) to final agreement factors R 1 = 0.0254, wR 2 = 0.0454 for 2437 I hkl >2σ I from 3590 measured I hkl (an Enraf-Nonius CAD-4 diffractometer, λMoK α , graphite monochromator, θ/2θ-scanning). The molecules are joined into a supramolecular assembly by hydrogen bonds X-H...I (X = B, C) [ru

  18. PHENIX reports. Final report

    International Nuclear Information System (INIS)

    1998-01-01

    The various tasks outlined in the Statement of Work for the PHENIX Program have been accomplished. Reports were generated which cover the work done. This report is a compilation of the following reports: Progress Report for May 1998; Progress Report for April 1998; PHENIX FEA Mount/Electron Shield Structural Analysis report; Progress Report for February 1998; Progress Report for March 1998; and Progress Report for December 1997 and January 1998

  19. Synthesis, characterization, and molecular structure of tetraethylammonium pentakis(isothiocyanato)bis(2,2'-bipyridine)uranate(IV)

    International Nuclear Information System (INIS)

    Wiley, R.O.; Von Dreele, R.B.; Brown, T.M.

    1980-01-01

    The synthesis of tetraethylammonium pentakis(isothiocyanato)bis(2,2'-bipyridine)uranate(IV) has been accomplished, and it was characterized by classical physical methods. The crystal and molecular structure was determined from single-crystal x-ray data collected by the theta-2theta technique on an automated diffractometer. The compound consists of pentakis(isothiocyanato)bis (2,2'-bipyridine)uranate(IV) anions and disordered tetraethylammonium cations. Uranium is bound to nine nitrogen atoms in a highly distorted monocapped square antiprism in which one bipyridine occupies a position bridging the cap and the near square while the other bipyridine spans the opposite edge of the far square. Distortion from the ideal geometry is caused by the small ligand bite of the bipyridine ligand. An alternative description of the coordination geometry is derived from the seven-coordinate pentagonal bipyramid in which each bipyridine ligand is assumed to occupy an axial position with the five thiocyanato ligands forming the pentagonal girdle. The U-N bond distances vary from 2.35 to 2.47 A for the thiocyanato ligands and from 2.61 to 2.65 A for the bipyridine ligands. The structure was solved by standard heavy-atom techniques and refined by large-block matrix least squares to a final R value of 0.083 for 3878 independent observed reflections. The compound crystallized in the monoclinic space group P2 1 /c, Z = 4, with lattice parameters a = 14.427 (10) A, b = 18.612 (17) A, c = 15.710 (10) A, and β = 105.17 (7) 0 , rho/sub obsd/ = 1.57 g cm -3

  20. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Aristos Aristidou Natureworks); Robert Kean (NatureWorks); Tom Schechinger (IronHorse Farms, Mat); Stuart Birrell (Iowa State); Jill Euken (Wallace Foundation & Iowa State)

    2007-10-01

    The two main objectives of this project were: 1) to develop and test technologies to harvest, transport, store, and separate corn stover to supply a clean raw material to the bioproducts industry, and 2) engineer fermentation systems to meet performance targets for lactic acid and ethanol manufacturers. Significant progress was made in testing methods to harvest corn stover in a “single pass” harvest mode (collect corn grain and stover at the same time). This is technically feasible on small scale, but additional equipment refinements will be needed to facilitate cost effective harvest on a larger scale. Transportation models were developed, which indicate that at a corn stover yield of 2.8 tons/acre and purchase price of $35/ton stover, it would be unprofitable to transport stover more than about 25 miles; thus suggesting the development of many regional collection centers. Therefore, collection centers should be located within about 30 miles of the farm, to keep transportation costs to an acceptable level. These collection centers could then potentially do some preprocessing (to fractionate or increase bulk density) and/or ship the biomass by rail or barge to the final customers. Wet storage of stover via ensilage was tested, but no clear economic advantages were evident. Wet storage eliminates fire risk, but increases the complexity of component separation and may result in a small loss of carbohydrate content (fermentation potential). A study of possible supplier-producer relationships, concluded that a “quasi-vertical” integration model would be best suited for new bioproducts industries based on stover. In this model, the relationship would involve a multiyear supply contract (processor with purchase guarantees, producer group with supply guarantees). Price will likely be fixed or calculated based on some formula (possibly a cost plus). Initial quality requirements will be specified (but subject to refinement).Producers would invest in harvest

  1. Development of the analytic methodology for the consideration of complex load assumptions in case of high-dynamical impact on reinforced concrete structures. Final report; Weiterentwicklung der Analysemethodik zur Beruecksichtigung komplexer Lastannahmen bei hochdynamischen Einwirkungen auf Stahlbetonstrukturen. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Heckoetter, Christian; Sievers, Juergen

    2016-08-15

    Within the framework of project RS1509 sponsored by the German Ministry BMWi GRS investigated different phenomena which might occur during the impact of deformable, liquid-filled, rigid or partially deformable missiles as well as during the detonation of high-explosives on reinforced concrete structures. The safety-related significance of the research work lies in the evaluation of analysis methods utilized for the assessment of the load-bearing capacity of nuclear building structures subjected to targeted external hazards. In this context participation in Phase III of the VTT IMPACT project and the CSNI activity IRIS2012 contributed to achievement of the objectives. Within the framework of the IMPACT project participation a test series dealing with partially liquid-filled missiles was specified, from which first experiments have already been performed. One focus of the research work was the examination of impact and blast tests with reinforced concrete target structures. Failure modes of the reinforced concrete slabs in impact tests include bending failure, punching failure, cracking, spalling, scabbing, penetration and perforation. The focus of the selected blast tests was related to the local damage modes of scabbing and perforation. The numerical simulations on the tests have been performed by using the analysis codes AUTODYN /ANS 10/ and LSDYNA /LST 14/. Regarding application of findings from test analyses to real structures the impact of missiles with more complex geometries on reinforced concrete structures was examined. Beside simulation of the full-scale test carried out at SNL with a military aircraft of type F4-Phantom, numerical studies with simplified impactor models of a civilian aircraft of type Airbus A320 and jet-engines of type CFM56, used e.g. in the A320 were carried out. Exemplarily, the impact of these models on a generic reactor building structure was examined. Future research work will address the simulation of induced vibrations of

  2. Crystal structure of a novel cerium indide Ce{sub 6}Pt{sub 11}In{sub 14}

    Energy Technology Data Exchange (ETDEWEB)

    Stepien-Damm, J.; Bukowski, Z.; Zaremba, V.I.; Pikul, A.P.; Kaczorowski, D

    2004-10-06

    The crystal structure of a new intermetallic compound Ce{sub 6}Pt{sub 11}In{sub 14} has been determined from single crystal X-ray data and was refined by a full-matrix least-squares method down to R{sub 1}=0.0497 for 1215 structure factors and 96 parameters. The unit cell is monoclinic, space group C2/m, Z=2 with the lattice parameters: a=22.729(5) A, b=4.3960(10) A, c=14.780(3) A and {beta}=118.35(3) deg. . It represents a new type of crystal structure of intermetallic compounds.

  3. Unraveling the nature of electric field- and stress- induced structural transformations in soft PZT by a new powder poling technique.

    Science.gov (United States)

    Kalyani, Ajay Kumar; V, Lalitha K; James, Ajit R; Fitch, Andy; Ranjan, Rajeev

    2015-02-25

    A 'powder-poling' technique was developed to study electric field induced structural transformations in ferroelectrics exhibiting a morphotropic phase boundary (MPB). The technique was employed on soft PZT exhibiting a large longitudinal piezoelectric response (d(33) ∼ 650 pC N(-1)). It was found that electric poling brings about a considerable degree of irreversible tetragonal to monoclinic transformation. The same transformation was achieved after subjecting the specimen to mechanical stress, which suggests an equivalence of stress and electric field with regard to the structural mechanism in MPB compositions. The electric field induced structural transformation was also found to be accompanied by a decrease in the spatial coherence of polarization.

  4. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Held, Isaac [Princeton Univ., NJ (United States); Balaji, V. [Princeton Univ., NJ (United States); Fueglistaler, Stephan [Princeton Univ., NJ (United States)

    2016-09-19

    We have constructed and analyzed a series of idealized models of tropical convection interacting with large-scale circulations, with 25-50km resolution and with 1-2km cloud resolving resolution to set the stage for rigorous tests of convection closure schemes in high resolution global climate models. Much of the focus has been on the climatology of tropical cyclogenesis in rotating systems and the related problem of the spontaneous aggregation of convection in non-rotating systems. The PI (Held) will be delivering the honorary Bjerknes lecture at the Fall 2016 AGU meeting in December on this work. We have also provided new analyses of long-standing issues related to the interaction between convection and the large-scale circulation: Kelvin waves in the upper troposphere and lower stratosphere, water vapor transport into the stratosphere, and upper tropospheric temperature trends. The results of these analyses help to improve our understanding of processes, and provide tests for future high resolution global modeling. Our final goal of testing new convections schemes in next-generation global atmospheric models at GFDL has been left for future work due to the complexity of the idealized model results meant as tests for these models uncovered in this work and to computational resource limitations. 11 papers have been published with support from this grant, 2 are in review, and another major summary paper is in preparation.

  5. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Velasco, Mayda [Northwestern University

    2013-11-01

    This work is focused on the design and construction of novel beam diagnostic and instrumentation for charged particle accelerators required for the next generation of linear colliders. Our main interest is in non-invasive techniques. The Northwestern group of Velasco has been a member of the CLIC Test Facility 3 (CTF3) collaboration since 2003, and the beam instrumentation work is developed mostly at this facility1. This 4 kW electron beam facility has a 25-170 MeV electron LINAC. CTF3 performed a set of dedicated measurements to finalize the development of our RF-Pickup bunch length detectors. The RF-pickup based on mixers was fully commissioned in 2009 and the RF-pickup based on diodes was finished in time for the 2010-11 data taking. The analysis of all the data taken in by the summer of 2010 was finish in time and presented at the main conference of the year, LINAC 2010 in Japan.

  6. Acoustic Separation Technology; FINAL

    International Nuclear Information System (INIS)

    Fred Ahrens; Tim Patterson

    2002-01-01

    Today's restrictive environmental regulations encourage paper mills to close their water systems. Closed water systems increase the level of contaminants significantly. Accumulations of solid suspensions are detrimental to both the papermaking process and the final products. To remove these solids, technologies such as flotation using dissolved air (DAF), centrifuging, and screening have been developed. Dissolved Air Flotation systems are commonly used to clarify whitewater. These passive systems use high pressure to dissolve air into whitewater. When the pressure is released, air micro-bubbles form and attach themselves to fibers and particles, which then float to the surface where they are mechanically skimmed off. There is an economic incentive to explore alternatives to the DAF technology to drive down the cost of whitewater processing and minimize the use of chemicals. The installed capital cost for a DAF system is significant and a typical DAF system takes up considerable space. An alternative approach, which is the subject of this project, involves a dual method combining the advantages of chemical flocculation and in-line ultrasonic clarification to efficiently remove flocculated contaminants from a water stream

  7. AIMES Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Katz, Daniel S [Univ. of Illinois, Urbana-Champaign, IL (United States). National Center for Supercomputing Applications (NCSA); Jha, Shantenu [Rutgers Univ., New Brunswick, NJ (United States); Weissman, Jon [Univ. of Minnesota, Minneapolis, MN (United States); Turilli, Matteo [Rutgers Univ., New Brunswick, NJ (United States)

    2017-01-31

    This is the final technical report for the AIMES project. Many important advances in science and engineering are due to large-scale distributed computing. Notwithstanding this reliance, we are still learning how to design and deploy large-scale production Distributed Computing Infrastructures (DCI). This is evidenced by missing design principles for DCI, and an absence of generally acceptable and usable distributed computing abstractions. The AIMES project was conceived against this backdrop, following on the heels of a comprehensive survey of scientific distributed applications. AIMES laid the foundations to address the tripartite challenge of dynamic resource management, integrating information, and portable and interoperable distributed applications. Four abstractions were defined and implemented: skeleton, resource bundle, pilot, and execution strategy. The four abstractions were implemented into software modules and then aggregated into the AIMES middleware. This middleware successfully integrates information across the application layer (skeletons) and resource layer (Bundles), derives a suitable execution strategy for the given skeleton and enacts its execution by means of pilots on one or more resources, depending on the application requirements, and resource availabilities and capabilities.

  8. Effects of vegetation of radon transport processes in soil: The origins and pathways of {sup 222}Rn entering into basement structures. Final report, March 15, 1987--May 15, 1993

    Energy Technology Data Exchange (ETDEWEB)

    Borak, T.B.

    1992-08-01

    The entry rate of {sup 22}Rn into a basement structure was measured continuously. These measurements demonstrated that radon entry did not vanish even when the structure was slightly pressurized. This persistent entry has been determined to be dominated by diffusion through the floor and walls and a combination of diffusion and convection through the floor-wall joint. The highest indoor radon concentrations occurred during calm periods when the pressure differentials between the inside and outside of the structure were small. The objectives of this work were to identify the origins of the radon and investigate the entry pathways. The radon could originate either in the concrete or in the soil surrounding the structure. Entry pathways into the basement were through the concrete floor and walls as well as through the floor-wall joint. The contributions of the origins and entry pathways were determined by continuously measuring the radon entry rate into the basement, using a trace gas system, and the flux density through portions of the floor and walls. Radon entry through the floor-wall joint could be controlled using a baseboard barrier system. Results indicated that, during calm conditions with wind speeds less than 1 m s{sup {minus}1}, 25 % of the radon enters through the floor-wall joint and 75 % enters through the concrete. About 30 % of the radon originated in the concrete floor and walls. A method for in-situ determination of the diffusion length and emanation fraction of radon in concrete was developed. For the concrete used in the structure, the average diffusion length and emanation fraction were 27{plus_minus}4 cm and 0.19{plus_minus}0.02 respectively.

  9. Addressing the final consumer

    International Nuclear Information System (INIS)

    Zoellner, W.

    1994-01-01

    Market economy structures for the gas supply in the new Laender now being established, the next task is to secure the future for natural gas supply companies. This forms the background to the present constribution on natural gas marketing with a special emphasis on natural gas advertising in 1994. The device industry and skilled trades are considered particularly important partners. Adverts and posters alone will not do the job. For this reason, futher media are being developed such as an ''infomobile'', a natural gas circus, and fairs and exhibitions. (BWI) [de

  10. Final Report of the Final Meeting of Project Coordinators

    International Nuclear Information System (INIS)

    Cordero Calderon, Carlos F.

    1996-06-01

    The Costa Rican Electricity Institute has always been worried of the verification of the good state of the works and thus to guarantee their operation. For that reason, it has established different sorts of auscultation of the Arenal's Dam. Some investigations have been done to find new methods to improve and to eliminate risks in different works or projects. The Arenal's Dam is one of the greatest engineering works in Costa Rica, it has the Arenal, Corobici and Sandillal Hydroelectric Plants. Furthermore, the irrigation system in the Tempisque River Valley, in the Guanacaste province. One special characteristic of the Site of the Dam, is the near location of the Arenal Volcano, in full activity and located at 6 Km. from the dam. This report has two goals, one is the traditional permanent measurements report for the project, and the other, is to present it as a final work of the Project Arcal XVIII, to the International Atomic Energy Agency. This report analyses the geo-hydraulic, structural and topographic auscultation, as well as the activities accomplished during the ARCAL XVIII /8/018, Application of Tracer Techniques for Leakage in Dams and Damming Project, based on information gathered through the geo-chemical auscultation, until June 1996. (author).30 ills., 80 charts, 35 tabs

  11. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Judy D. Wall

    2009-02-27

    Bioremediation of radionuclides and metals in the subsurface necessitate an understanding of the metabolic capacities and interactions of the anaerobic microorganisms that are found there, including members of the sulfate-reducing bacteria (SRB). Genetic investigation into the pathway of reductant flow to U(VI) in the SRB belonging to the genus Desulfovibrio has been the focus of this project. In Dv. desulfuricans strain G20, we confirmed the importance of the tetraheme cytochrome c3 by disruption of the gene encoding that cytochrome, cycA, and demonstrated a decrease in the ability of the mutant (I2) to reduce U(VI). We found that the cytochrome c3 was necessary for electrons from pyruvate to reach sulfate or fumarate as terminal electron acceptors. It was not needed for electrons from lactate to reach sulfate, from which we infer that a different pathway is used for the electrons from these two substrates. Cyrstal structure of the tetraheme cytochrome c3 was obtained and site-directed mutations of the protein indicated a binding site for metals at heme 4 of the structure. Kinetic studies for oxidation of reduced cytochrome c3 with U(VI) or molybdate revealed a preference for U(VI) as a substrate. Evidence for a role for sodium gradients in the energetic scheme for this soil organism was obtained.

  12. Structure of an inverted basin from subsurface and field data: the Late Jurassic-Early Cretaceous Maestrat Basin (Iberian Chain)

    Energy Technology Data Exchange (ETDEWEB)

    Nebot, M.; Guimera, J.

    2016-07-01

    The Maestrat Basin experienced two main rifting events: Late Permian-Late Triassic and Late Jurassic-Early Cretaceous, and was inverted during the Cenozoic Alpine orogeny. During the inversion, an E-W-trending, N-verging fold-and-thrust belt developed along its northern margin, detached in the Triassic evaporites, while southwards it also involved the Variscan basement. A structural study of the transition between these two areas is presented, using 2D seismic profiles, exploration wells and field data, to characterize its evolution during the Mesozoic extension and the Cenozoic contraction. The S-dipping Maestrat basement thrust traverses the Maestrat Basin from E to W; it is the result of the Cenozoic inversion of the lower segment–within the acoustic basement–of the Mesozoic extensional fault system that generated the Salzedella sub-basin. The syn-rift Lower Cretaceous rocks filling the Salzedella sub-basin thicken progressively northwards, from 350m to 1100m. During the inversion, a wide uplifted area –40km wide in the N-S direction– developed in the hanging wall of the Maestrat basement thrust. This uplifted area is limited to the North by the E-W-trending Calders monocline, whose limb is about 13km wide in its central part, dips about 5ºN, and generates a vertical tectonic step of 800-1200m. We interpreted the Calders monocline as a fault-bend fold; therefore, a flat-ramp-flat geometry is assumed in depth for the Maestrat basement thrust. The northern synformal hinge of the Calders monocline coincides with the transition from thick-skinned to thin-skinned areas. The vast uplifted area and the low-dip of the monocline suggest a very low-dip for the basement ramp, rooted in the upper crust. The Calders monocline narrows and disappears laterally, in coincidence with the outcrop of the Maestrat basement thrust. The evaporitic Middle Muschelkalk detachment conditioned the structural style. Salt structures are also related to it; they developed during the

  13. World Cup Final

    Science.gov (United States)

    2006-01-01

    On July 9, hundreds of millions of fans worldwide will be glued to their television sets watching the final match of the 2006 FIFA World Cup, played in Berlin's Olympic stadium (Olympiastadion). The stadium was originally built for the 1936 Summer Olympics. The Olympic Stadium seats 76,000,; its roof rises 68 meters over the seats and is made up of transparent panels that allow sunlight to stream in during the day. With its 14 spectral bands from the visible to the thermal infrared wavelength region, and its high spatial resolution of 15 to 90 meters (about 50 to 300 feet), ASTER images Earth to map and monitor the changing surface of our planet. ASTER is one of five Earth-observing instruments launched December 18, 1999, on NASA's Terra satellite. The instrument was built by Japan's Ministry of Economy, Trade and Industry. A joint U.S./Japan science team is responsible for validation and calibration of the instrument and the data products. The broad spectral coverage and high spectral resolution of ASTER provides scientists in numerous disciplines with critical information for surface mapping, and monitoring of dynamic conditions and temporal change. Example applications are: monitoring glacial advances and retreats; monitoring potentially active volcanoes; identifying crop stress; determining cloud morphology and physical properties; wetlands evaluation; thermal pollution monitoring; coral reef degradation; surface temperature mapping of soils and geology; and measuring surface heat balance. The U.S. science team is located at NASA's Jet Propulsion Laboratory, Pasadena, Calif. The Terra mission is part of NASA's Science Mission Directorate. Size: 12.1 by 15.9 kilometers (7.5 by 9.5 miles) Location: 52.5 degrees North latitude, 13.3 degrees East longitude Orientation: North at top Image Data: ASTER bands 3, 2, and 1 Original Data Resolution: 15 meters (49.2 feet) Dates Acquired: October 15, 2005

  14. MTX final report

    Energy Technology Data Exchange (ETDEWEB)

    Hooper, E.B. [ed.; Allen, S.L.; Brown, M.D.; Byers, J.A.; Casper, T.A.; Cohen, B.I.; Cohen, R.H.; Fenstermacher, M.E.; Foote, J.H.; Hoshino, K. [and others

    1994-01-01

    The MTX experiment was proposed in 1986 to apply high frequency microwaves generated by a free-electron laser (FEL) to electron cyclotron resonance heating (ECRH) in a high field, high density tokamak. As the absorption of microwaves at the electron cyclotron resonance requires high frequencies, the opportunity of applying a free-electron laser has appeal as the device is not limited to frequencies in the microwave or long millimeter wavelength regions, in contrast to many other sources. In addition, the FEL is inherently a high power source of microwaves, which would permit single units of 10 MW or more, optimum for reactors. Finally, it was recognized early in the study of the application of the FEL based on the induction linear accelerator, that the nonlinear effects associated with the intense pulses of microwaves naturally generated would offer several unique opportunities to apply ECRH to current drive, MHD control, and other plasma effects. It was consequently decided to adapt the induction accelerator based FEL to heating and controlling the tokamak, and to conduct experiments on the associated physics. To this end, the Alcator C tokamak was moved from the Massachusetts Institute of Technology (MIT) to the Lawrence Livermore National Laboratory where it was installed in Building 431 and operated from March, 1989, until the conclusion of the experiment in October, 1992. The FEL, based on the ETA-11 accelerator and IMP wiggler was brought into operation by the LLNL Electron Beam Group and power injected into the tokamak during an experimental run in the Fall, 1989. Following an upgrade by the MTX group, a second experimental run was made lasting from the Winter, 1992 through the end of the experiment. Significant contributions to the ECRH experiments were made by the Japan Atomic Energy Research Institute (JAERI).

  15. MTX final report

    International Nuclear Information System (INIS)

    Hooper, E.B.; Allen, S.L.; Brown, M.D.; Byers, J.A.; Casper, T.A.; Cohen, B.I.; Cohen, R.H.; Fenstermacher, M.E.; Foote, J.H.; Hoshino, K.

    1994-01-01

    The MTX experiment was proposed in 1986 to apply high frequency microwaves generated by a free-electron laser (FEL) to electron cyclotron resonance heating (ECRH) in a high field, high density tokamak. As the absorption of microwaves at the electron cyclotron resonance requires high frequencies, the opportunity of applying a free-electron laser has appeal as the device is not limited to frequencies in the microwave or long millimeter wavelength regions, in contrast to many other sources. In addition, the FEL is inherently a high power source of microwaves, which would permit single units of 10 MW or more, optimum for reactors. Finally, it was recognized early in the study of the application of the FEL based on the induction linear accelerator, that the nonlinear effects associated with the intense pulses of microwaves naturally generated would offer several unique opportunities to apply ECRH to current drive, MHD control, and other plasma effects. It was consequently decided to adapt the induction accelerator based FEL to heating and controlling the tokamak, and to conduct experiments on the associated physics. To this end, the Alcator C tokamak was moved from the Massachusetts Institute of Technology (MIT) to the Lawrence Livermore National Laboratory where it was installed in Building 431 and operated from March, 1989, until the conclusion of the experiment in October, 1992. The FEL, based on the ETA-11 accelerator and IMP wiggler was brought into operation by the LLNL Electron Beam Group and power injected into the tokamak during an experimental run in the Fall, 1989. Following an upgrade by the MTX group, a second experimental run was made lasting from the Winter, 1992 through the end of the experiment. Significant contributions to the ECRH experiments were made by the Japan Atomic Energy Research Institute (JAERI)

  16. Phase B - final definition and preliminary design study for the initial Atmospheric Cloud Physics Laboratory (ACPL): A spacelab mission payload. Work breakdown structure for phase C/D DR-MA-06 (preliminary issue)

    Science.gov (United States)

    1976-01-01

    The Work Breakdown Structure (WBS) and Dictionary (DR-MA-06) for initial and subsequent flights of the Atmospheric Cloud Physics Laboratory (ACPL) is presented. An attempt is made to identify specific equipment and components in each of the eleven subsystems; they are listed under the appropriate subdivisions of the WBS. The reader is cautioned that some of these components are likely to change substantially during the course of the study, and the list provided should only be considered representative.

  17. Neutron powder diffraction investigation on the crystal and magnetic structure of (Ho{sub 0.50+x}Ca{sub 0.50-x})(Mn{sub 1-x}Cr{sub x})O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Martinelli, A; Ferretti, M [SPIN-CNR, Corso Perrone 24, 16152 Genova (Italy); Castellano, C [Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Universita degli Studi di Milano, Via C Venezian 21, 20133 Milano (Italy); Cimberle, M R; Masini, R [IMEM-CNR, Via Dodecaneso 33, 16146 Genova (Italy); Ritter, C, E-mail: alberto.martinelli@spin.cnr.it [Institute Laue-Langevin, 6 rue Jules Horowitz, 38042 Grenoble Cedex 9 (France)

    2011-10-19

    The crystal and magnetic structure of (Ho{sub 0.50+x}Ca{sub 0.50-x})(Mn{sub 1-x}Cr{sub x})O{sub 3} (x = 0.00, 0.01, 0.02, 0.03) has been investigated between 5 and 300 K by means of neutron powder diffraction followed by Rietveld refinement and dc magnetic measurements. During cooling an orthorhombic to monoclinic phase transition occurs on account of the charge and orbital ordering taking place in the Mn sub-lattice; at low temperature phase separation takes place and the main monoclinic phase coexists with a secondary orthorhombic phase, whose amount slightly increases with the increase of Cr content. Cr{sup 3+} is not involved in orbital ordering or superexchange interactions. The charge and magnetic ordering are decoupled: the Mn moments order according to a CE-type structure in all samples. (paper)

  18. LDRD final report :

    Energy Technology Data Exchange (ETDEWEB)

    Brost, Randolph C.; McLendon, William Clarence,

    2013-01-01

    Modeling geospatial information with semantic graphs enables search for sites of interest based on relationships between features, without requiring strong a priori models of feature shape or other intrinsic properties. Geospatial semantic graphs can be constructed from raw sensor data with suitable preprocessing to obtain a discretized representation. This report describes initial work toward extending geospatial semantic graphs to include temporal information, and initial results applying semantic graph techniques to SAR image data. We describe an efficient graph structure that includes geospatial and temporal information, which is designed to support simultaneous spatial and temporal search queries. We also report a preliminary implementation of feature recognition, semantic graph modeling, and graph search based on input SAR data. The report concludes with lessons learned and suggestions for future improvements.

  19. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Bohdan W. Oppenheim; Rudolf Marloth

    2007-10-26

    Executive Summary The document contains Final Technical Report on the Industrial Assessment Center Program at Loyola Marymount University in Los Angeles, covering the contract period of 9/1/2002 to 11/30/2006, under the contract DE-FC36-02GO 12073. The Report describes six required program tasks, as follows: TASK 1 is a summary of the assessments performed over the life of the award: 77 assessments were performed, 595 AR were recommended, covering a very broad range of manufacturing plants. TASK 2 is a description of the efforts to promote and increase the adoption of assessment recommendations and employ innovative methods to assist in accomplishing these goals. The LMU IAC has been very successful in accomplishing the program goals, including implemented savings of $5,141,895 in energy, $10,045,411 in productivity and $30,719 in waste, for a total of $15,218,025. This represents 44% of the recommended savings of $34,896,392. TASK 3 is a description of the efforts promoting the IAC Program and enhancing recruitment efforts for new clients and expanded geographic coverage. LMU IAC has been very successful recruiting new clients covering Southern California. Every year, the intended number of clients was recruited. TASK 4 describes the educational opportunities, training, and other related activities for IAC students. A total of 38 students graduated from the program, including 2-3 graduate students every semester, and the remainder undergraduate students, mostly from the Mechanical Engineering Department. The students received formal weekly training in energy (75%) and productivity (25). All students underwent extensive safety training. All students praised the IAC experience very highly. TASK 5 describes the coordination and integration of the Center activities with other Center and IAC Program activities, and DOE programs. LMU IAC worked closely with MIT, and SDSU IAC and SFSU IAC, and enthusiastically supported the SEN activities. TASK 6 describes other tasks

  20. Final report. [Nonlinear magnetohydrodynamics

    International Nuclear Information System (INIS)

    Montgomery, D.C.

    1998-01-01

    This is a final report on the research activities carried out under the above grant at Dartmouth. During the period considered, the grant was identified as being for nonlinear magnetohydrodynamics, considered as the most tractable theoretical framework in which the plasma problems associated with magnetic confinement of fusion plasmas could be studied. During the first part of the grant's lifetime, the author was associated with Los Alamos National Laboratory as a consultant and the work was motivated by the reversed-field pinch. Later, when that program was killed at Los Alamos, the problems became ones that could be motivated by their relation to tokamaks. Throughout the work, the interest was always on questions that were as fundamental as possible, compatible with those motivations. The intent was always to contribute to plasma physics as a science, as well as to the understanding of mission-oriented confined fusion plasmas. Twelve Ph.D. theses were supervised during this period and a comparable number of postdoctoral research associates were temporarily supported. Many of these have gone on to distinguished careers, though few have done so in the context of the controlled fusion program. Their work was a combination of theory and numerical computation, in gradually less and less idealized settings, moving from rectangular periodic boundary conditions in two dimensions, through periodic straight cylinders and eventually, before the grant was withdrawn, to toroids, with a gradually more prominent role for electrical and mechanical boundary conditions. The author never had access to a situation where he could initiate experiments and relate directly to the laboratory data he wanted. Computers were the laboratory. Most of the work was reported in referred publications in the open literature, copies of which were transmitted one by one to DOE at the time they appeared. The Appendix to this report is a bibliography of published work which was carried out under the

  1. Determination of crystal and molecular structures of two complexes resulting from the reaction between bis (diethyl muconate) monocarbonyliron and monodentate nitrogenated heterocyclic ligands, by X-ray diffractometry

    International Nuclear Information System (INIS)

    Inumaru, A.T.

    1983-01-01

    The crystal structures of (diethylmuconate) (quinoline) dicarbonyliron and (diethyl muconate) (pyrazine) dicarbonyliron have been determined from diffractometric X-ray data using the heavy atom method. (Diethyl muconate) (quinoline) dicarbonyliron. C 21 H 21 O 6 NFe. Crystal system: triclinic; space group P1 sup(-); a=7.766(2), b=9.664(2), c=14.917(2)A sup(o), α=84.12(2), β=74.99(2), γ=76.54(2) sup(o), V=1050.6(5)A sup(o) 3 , Z=2, D sub(c)=1.382 Mg m -3 , lambda(M sub(o) K sub(α))=0.71073A sup(o), μ(M sub(o) K sub(α))=0.78mm -1 . The final R-factor was 0.058 for 1589 reflections with I>3σ(I). (Diethyl muconate) (pyrazine) dicarbonyliron. C 16 H 18 O 6 N 2 Fe. Crystal system: monoclinic; space group P2 1 /C; a=10.390(2), b=19.754(4), c=9.051(2)A sup(o), β=108.27(2) sup(o), V=1764(1)A sup(o) 3 , Z=4, D sub(c)=1.469 Mg m -3 , lambda(M sub(o) K sub(α))=0.71073A sup(o), μ(M sub(o) K sub(α))=0.98mm -1 . The final R-factor was 0.066 for 967 reflections with I>3σ(I). In both compunds the Fe sup(o) atom is penta coordinated in the form of a quadrangular pyramid, being that the nitrogen atom occupies the apical position in the pyrazine complex and one of the basal positions in the quinolinecase. (Author) [pt

  2. Structural transition in lanthanum gallate and transformation of the fine structure of the EPR spectrum of a Gd3+ impurity center

    Science.gov (United States)

    Vazhenin, V. A.; Guseva, V. B.; Fokin, A. V.; Potapov, A. P.; Artyomov, M. Yu.

    2011-04-01

    Abrupt changes in resonance positions, hysteretic temperature behavior, and coexistence of phases, which indicate a first-order phase transition, have been revealed from measurements of temperature dependences of the EPR spectra of Gd3+ and Mn4+ centers in the vicinity of the structural transition of lanthanum gallate. The transformation of monoclinic Gd3+ centers into trigonal Gd3+ centers upon the phase transition has been used to estimate the adequacy of two approximations of the superposition model for parameters of the zero-field splitting of the ground state.

  3. Technical Report: Final

    Energy Technology Data Exchange (ETDEWEB)

    Lueking, Angela D.; Wang, Cheng-Yu

    2014-09-30

    The objective of this work was to develop catalyzed nanoporous materials that have superior hydrogen uptake between 300K and 400K and moderate pressures. Platinum nanoparticles were introduced to both activated carbons (ACs) and microporous metal organic frameworks (MMOFs) in order to dissociate molecular hydrogen into an active hydrogen species that diffuses from the catalyst to weakly chemisorbs to the AC/MMOF support; this combined sequence is referred to as the hydrogen spillover mechanism. For all materials studied, maximum excess hydrogen uptake was 1-1.4 wt% (excess) at 300K, falling short of DOE storage goals (5.5 wt% by 2015). Select Pt/AC materials (after in situ catalyst activation) had high uptake (up to 1.4 wt%) at low pressure which significantly exceeded that expected for physisorption. The uptake was not correlated to size of Pt catalyst, but appeared to be associated with high surface activity of the AC support and the methodology of catalyst doping. Multiple techniques were explored to introduce Pt nanoparticles into MMOFs, but most led to significant structural degradation. Ultimately, a ‘pre-bridge’ (PB) technique was used to introduce Pt/AC catalysts into MMOFs, as the PB technique led to virtually non-detectable changes in structure. At high pressure, hydrogen spillover of ~1 wt% (excess) to a PB-MMOF was very slow (i.e. >80 hours at 70-80 bar), which can be attributed to high diffusion barriers in a complex three-surface domain material (Pt, AC, MMOF) as well as unexpected evidence for mechanical instability of the undoped MMOF precursor. In a low-pressure comparison study of three PB-MMOFs, we found evidence that the doping technique may introduce defects which may contribute to enhanced adsorption at 300K. However, we could not rule out the effect of active Pt sites, as common predictors of adsorption generally favored the materials without Pt. Furthermore, spectroscopic evidence provided definitive evidence of weak hydrogen

  4. CZT DTRA final report

    Energy Technology Data Exchange (ETDEWEB)

    Voss, L. F. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-02-01

    The objective of the project is to understand the physical origin of electronic noise injected by the electrical contacts in CZT and CdTe, and moreover to understand how it impacts the current- voltage (IV) relationships of these materials. This understanding is critical to enabling the next crucial enhancement in the performance of CZT radiation detectors, as there have recently been impressive advancements in the growth of CZT crystals, particularly at our commercial partner Redlen Technologies. Redlen scientists have successfully reduced the size of the transport-inhibiting tellurium precipitates to be <3 micrometers, such that, with sufficiently high fields, it is possible to achieve resolution of <1% at 662 keV using suitable electrode geometries. In contrast to the excellent progress in crystal growth, practitioners in the field of radiation detection have been fabricating rather routine contacts on CZT for nearly two decades; there is no basic understanding of the semiconductor physics of the contacts, and consequently no breakthrough progress in this area. Our objective is to resolve this inadequacy in CZT diode fabrication on the basis of a science-based study, such that CZT detectors can achieve their full promise in performance as superior contacts will enable use of higher fields with lower leakage current – thereby enhancing the resolution that is possible while eliminating the well-known “tailing” effect suffered by the photopeak. Our approach is to develop methods that reduce or eliminate leakage currents in CZT devices through “engineering” the surfaces with novel treatments and structures. This includes using high density plasma etching, doping via ion implantation and metal diffusion, rapid thermal annealing, amorphous semiconductor and dielectric films, and controlled oxide growth. Using these methods, sources of injected and generated noise at the surface can be eliminated via plasma etching and film deposition or oxide growth, while

  5. IRRSUD Project - Final report

    CERN Document Server

    Loyer, F

    2002-01-01

    IRRSUD is an irradiation facility which makes use of the low energy (0.5 MeV/n - 1 MeV/n) beams from the GANIL IRRSUD injectors. It is financed by the group GARI (Group of Ion Research Applications) and was established as a joint-venture of GANIL and CIRIL to develop the applied physics and ion based industrial applications. Among research directions framed by IRRSUD one can mention; the nano-technologies i.e. utilisation of the modifications induced in materials exposed to ion bombardment; realization of microporous membranes and low-D materials; aging of materials by irradiation. Also, the low energy ions issued from the injector matches very well the fission fragments in reactors. In addition IRRSUD could be used as testing facility for injectors.. The report is structured as follows: 1. Outline; 1.2. Project's main features; 1.3. Ion beam characterization; 2. Technical solutions; 2.1. Denominations; 2.2. Beam optics; 2.3. Beam bending magnets; 2.4. Beam instrumentation; 2.5. Current supply; 2.6. Vacuum sy...

  6. RESTRAT Final Report

    International Nuclear Information System (INIS)

    Zeevaert, T.; Bousher, A.; Brendler, V.; Nordlinder, S.; Hedemann Jensen, P.

    1999-01-01

    The RESTRAT project has been carried out by the Belgian Nuclear Research Centre SCK-CEN in the framework of the Fourth Radiation Protection Research Framework Programme by the European Commission. The main objective of this project is to develop a methodology for ranking restoration options as a function of site- and contamination characteristics. A manual has been produced in which this methodology is explained and applied to major classes of site restoration cases. In this report a summary is given of the scientific work achieved. The development of the methodology has been based on analyses of existing restoration techniques and contaminated sites and has been structured in following steps: identification of relevant cases, representative for important classes of contaminated sites and characterisation of the sites; characterisation of relevant restoration techniques; development of a risk assessment methodology (model) and application to the example cases; development of the ranking methodology of restoration options and application to the example cases; formulation of conclusions and elaboration of the manual

  7. Final LDRD report :

    Energy Technology Data Exchange (ETDEWEB)

    Kronawitter, Coleman X.; Antoun, Bonnie R.; Mao, Samuel S.

    2012-01-01

    The distinction between electricity and fuel use in analyses of global power consumption statistics highlights the critical importance of establishing efficient synthesis techniques for solar fuelsthose chemicals whose bond energies are obtained through conversion processes driven by solar energy. Photoelectrochemical (PEC) processes show potential for the production of solar fuels because of their demonstrated versatility in facilitating optoelectronic and chemical conversion processes. Tandem PEC-photovoltaic modular configurations for the generation of hydrogen from water and sunlight (solar water splitting) provide an opportunity to develop a low-cost and efficient energy conversion scheme. The critical component in devices of this type is the PEC photoelectrode, which must be optically absorptive, chemically stable, and possess the required electronic band alignment with the electrochemical scale for its charge carriers to have sufficient potential to drive the hydrogen and oxygen evolution reactions. After many decades of investigation, the primary technological obstacle remains the development of photoelectrode structures capable of efficient conversion of light with visible frequencies, which is abundant in the solar spectrum. Metal oxides represent one of the few material classes that can be made photoactive and remain stable to perform the required functions.

  8. Final Project Report

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jin [University of California Santa Cruz; Zhao, Yiping [University of Georgia at Athens

    2014-12-05

    In this entire project period from 2005-2014, we have made significant progress in developing novel nanostructures of metal oxides (MOs) for solar hydrogen generation based on photoelectrochemical (PEC). Materials investigated are focused on 1D and 0D MO nanostructures of TiO2, WO3, ZnO, and Fe2O3 in conjunction with quantum dot (QD) sensitization and chemical doping (N or H) to alter their electronic band structures for both visible light absorption and for facilitating interfacial charge transport. In addition, we have used plasmonic metal nanostructures to enhance the PEC performance by improving light absorption of QDs via enhanced scattering of the plamonic metal. Most importantly, we have discovered a multipronged strategy for improving PEC performance: using plasmonic metal nanostructure to enhance light absorption, QDs to improve charge transfer, and chemical doping to increase charge transport in metal oxides for PEC. The combination is critical for overall high efficiency of PEC. This strategy is developed and demonstrated for the first time to our best knowledge.

  9. RESTRAT Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Zeevaert, T.; Bousher, A.; Brendler, V.; Nordlinder, S.; Hedemann Jensen, P

    1999-08-15

    The RESTRAT project has been carried out by the Belgian Nuclear Research Centre SCK-CEN in the framework of the Fourth Radiation Protection Research Framework Programme by the European Commission. The main objective of this project is to develop a methodology for ranking restoration options as a function of site- and contamination characteristics. A manual has been produced in which this methodology is explained and applied to major classes of site restoration cases. In this report a summary is given of the scientific work achieved. The development of the methodology has been based on analyses of existing restoration techniques and contaminated sites and has been structured in following steps: identification of relevant cases, representative for important classes of contaminated sites and characterisation of the sites; characterisation of relevant restoration techniques; development of a risk assessment methodology (model) and application to the example cases; development of the ranking methodology of restoration options and application to the example cases; formulation of conclusions and elaboration of the manual.

  10. Relationship between urban structures for using areas and climatic conditions, using the example of the city of Leipzig region. Final report; Beziehungen zwischen urbanen Flaechennutzungsstrukturen und klimatischen Verhaeltnissen am Beispiel der Stadtregion Leipzig. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, U.

    1997-08-01

    Based on the continuous stationary measurements of climate carried out since the summer of 1992 at various sites in the Leipzig area and for mobile air temperature and humidity measurements carried out for in situ weather in the city area at selected test areas, relationships were carried out between urban structures for using areas and climatic conditions of the air layer near the ground in the city of Leipzig region. The data on the sealing of the functional types of structures obtained in the context of a further part project were used as an important indicator for the use of areas. A basic precondition for these city climate investigations is the preparation of the extensive data obtained in the form of tables and graphs. (orig./KW) [Deutsch] Auf der Basis der seit Sommer 1992 an verschiedenen Standorten im Raum Leipzig kontinuierlich vorgenommenen stationaeren Klimamessungen und bei autochthonen Wetterlagen im Stadtgebiet und in ausgewaehlten Testgebieten durchgefuehrten mobilen Lufttemperatur- und -feuchtemessungen wurden Beziehungen zwischen urbanen Flaechennutzungsstrukturen und klimatischen Verhaeltnissen der bodennahen Luftschicht in der Stadtregion Leipzig erarbeitet. Als wesentlicher Indikator fuer die Flaechennutzung fanden die im Rahmen eines weiteren Teilvorhabens gewonnenen Angaben zur Versiegelung der funktionalen Strukturtypen Verwendung. Eine Grundvoraussetzung fuer diese stadtklimatischen Untersuchungen stellt die Aufarbeitung des gewonnenen umfangreichen Datenmaterials in Form von Tabellen und Grafiken dar. (orig./KW)

  11. Final Performance Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Houldin, Joseph [Delaware Valley Industrial Resource Center, Philadelphia, PA (United States); Saboor, Veronica [Delaware Valley Industrial Resource Center, Philadelphia, PA (United States)

    2016-03-30

    about assessing a company’s technical assets, broadening our view of the business to go beyond what they make or what NAICS code they have…to better understand their capacity, capability, and expertise, and to learn more about THEIR customers. Knowing more about the markets they serve can often provide insight into their level of technical knowledge and sophistication. Finally, in the spirit of realizing the intent of the Accelerator we strove to align and integrate the work and activities supported by the five funding agencies to leverage each effort. To that end, we include in the Integrated Work Plan a graphic that illustrates that integration. What follows is our summary report of the project, aggregated from prior reports.

  12. Structural phase transition in monolayer MoTe2 driven by electrostatic doping

    Science.gov (United States)

    Wang, Ying; Xiao, Jun; Zhu, Hanyu; Li, Yao; Alsaid, Yousif; Fong, King Yan; Zhou, Yao; Wang, Siqi; Shi, Wu; Wang, Yuan; Zettl, Alex; Reed, Evan J.; Zhang, Xiang

    2017-10-01

    Monolayers of transition-metal dichalcogenides (TMDs) exhibit numerous crystal phases with distinct structures, symmetries and physical properties. Exploring the physics of transitions between these different structural phases in two dimensions may provide a means of switching material properties, with implications for potential applications. Structural phase transitions in TMDs have so far been induced by thermal or chemical means; purely electrostatic control over crystal phases through electrostatic doping was recently proposed as a theoretical possibility, but has not yet been realized. Here we report the experimental demonstration of an electrostatic-doping-driven phase transition between the hexagonal and monoclinic phases of monolayer molybdenum ditelluride (MoTe2). We find that the phase transition shows a hysteretic loop in Raman spectra, and can be reversed by increasing or decreasing the gate voltage. We also combine second-harmonic generation spectroscopy with polarization-resolved Raman spectroscopy to show that the induced monoclinic phase preserves the crystal orientation of the original hexagonal phase. Moreover, this structural phase transition occurs simultaneously across the whole sample. This electrostatic-doping control of structural phase transition opens up new possibilities for developing phase-change devices based on atomically thin membranes.

  13. Structural Studies of dielectric HDPE+ZrO2 polymer nanocomposites: filler concentration dependences

    Science.gov (United States)

    Nabiyev, A. A.; Islamov, A. Kh; Maharramov, A. M.; Nuriyev, M. A.; Ismayilova, R. S.; Doroshkevic, A. S.; Pawlukojc, A.; Turchenko, V. A.; Olejniczak, A.; Rulev, M. İ.; Almasan, V.; Kuklin, A. I.

    2018-03-01

    Structural properties of HDPE+ZrO2 polymer nanocomposites thin films of 80-100μm thicknesses were investigated using SANS, XRD, Laser Raman and FTIR spectroscopy. The mass fraction of the filler was 1, 3, 10, and 20%. Results of XRD analysis showed that ZrO2 powder was crystallized both in monoclinic and in cubic phase under normal conditions. The percentages of monoclinic and cubic phase were found to be 99.8% and 0.2%, respectively. It was found that ZrO2 nanoparticles did not affect the main crystal and chemical structure of HDPE, but the degree of crystallinity of the polymer decreases with increasing concentration of zirconium oxide. SANS experiments showed that at ambient conditions ZrO2 nanoparticles mainly distributed like mono-particles in the polymer matrix at all concentrations of filler.The structure of HDPE+ZrO2 does not changes up to 132°C at 1-3% of filler, excepting changing of the polymer structure at temperatures upper 82°C. At high concentrations of filler 10-20% the aggregation of ZrO2 nanoparticles occurs, forming domains of 2.5μm. The results of Raman and FTIR spectroscopy did not show additional specific chemical bonds between the filler and the polymer matrix. New peaks formation was not observed. These results suggest that core-shell structure does not exist in the polymer nanocomposite system.

  14. Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    W. C. Griffith

    2007-01-01

    In this project we provide an example of how to develop multi-tiered models to go across levels of biological organization to provide a framework for relating results of studies of low doses of ionizing radiation. This framework allows us to better understand how to extrapolate laboratory results to policy decisions, and to identify future studies that will increase confidence in policy decisions. In our application of the conceptual Model we were able to move across multiple levels of biological assessment for rodents going from molecular to organism level for in vitro and in vivo endpoints and to relate these to human in vivo organism level effects. We used the rich literature on the effects of ionizing radiation on the developing brain in our models. The focus of this report is on disrupted neuronal migration due to radiation exposure and the structural and functional implications of these early biological effects. The cellular mechanisms resulting in pathogenesis are most likely due to a combination of the three mechanisms mentioned. For the purposes of a computational model, quantitative studies of low dose radiation effects on migration of neuronal progenitor cells in the cerebral mantle of experimental animals were used. In this project we were able to show now results from studies of low doses of radiation can be used in a multidimensional framework to construct linked models of neurodevelopment using molecular, cellular, tissue, and organ level studies conducted both in vitro and in vivo in rodents. These models could also be linked to behavioral endpoints in rodents which can be compared to available results in humans. The available data supported modeling to 10 cGy with limited data available at 5 cGy. We observed gradual but non-linear changes as the doses decreased. For neurodevelopment it appears that the slope of the dose response decreases from 25 cGy to 10 cGy. Future studies of neurodevelopment should be able to better define the dose response in

  15. CEEM Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Bowers, John [Univ. of California, Santa Barbara, CA (United States)

    2014-11-26

    The mission of the Center for Energy Efficient Materials (CEEM) was to serve the Department of Energy and the nation as a center of excellence dedicated to advancing basic research in nano-structured materials and devices for applications to solar electricity, thermoelectric conversion of waste heat to electricity, and solidstate lighting. The foundation of CEEM was based on the unique capabilities of UCSB and its partner institutions to control, synthesize, characterize, model, and apply materials at the nanoscale for more efficient sustainable energy resources. This unique expertise was a key source of the synergy that unified the research of the Center. Although the Center’s focus was basic research, It’s longer-term objective has been to transfer new materials and devices into the commercial sector where they will have a substantial impact on the nation’s need for efficient sustainable energy resources. As one measure of the impact of the Center, two start-up companies were formed based on its research. In addition, Center participants published a total of 210 archival journal articles, of which 51 were exclusively sponsored by the DOE grant. The work of the Center was structured around four specific tasks: Organic Solar Cells, Solid-State Lighting, Thermoelectrics, and High Efficiency Multi-junction Photovoltaic devices. A brief summary of each follows – detailed descriptions are in Sections 4 & 5 of this report. Research supported through CEEM led to an important shift with respect to the choice of materials used for the fabrication of solution deposited organic solar cells. Solution deposition opens the opportunity to manufacture solar cells via economically-viable high throughput tools, such as roll to roll printing. Prior to CEEM, most organic semiconductors utilized for this purpose involved polymeric materials, which, although they can form thin films reliably, suffer from batch to batch variations due to the statistical nature of the chemical

  16. Final LDRD report :

    Energy Technology Data Exchange (ETDEWEB)

    Ambrosini, Andrea; Miller, James Edward; Allendorf, Mark D.; Coker, Eric Nicholas; Ermanoski, Ivan; Hogan, Roy E.,; McDaniel, Anthony H.

    2014-01-01

    Despite rapid progress, solar thermochemistry remains high risk; improvements in both active materials and reactor systems are needed. This claim is supported by studies conducted both prior to and as part of this project. Materials offer a particular large opportunity space as, until recently, very little effort apart from basic thermodynamic analysis was extended towards understanding this most fundamental component of a metal oxide thermochemical cycle. Without this knowledge, system design was hampered, but more importantly, advances in these crucial materials were rare and resulted more from intuition rather than detailed insight. As a result, only two basic families of potentially viable solid materials have been widely considered, each of which has significant challenges. Recent efforts towards applying an increased level of scientific rigor to the study of thermochemical materials have provided a much needed framework and insights toward developing the next generation of highly improved thermochemically active materials. The primary goal of this project was to apply this hard-won knowledge to rapidly advance the field of thermochemistry to produce a material within 2 years that is capable of yielding CO from CO2 at a 12.5 % reactor efficiency. Three principal approaches spanning a range of risk and potential rewards were pursued: modification of known materials, structuring known materials, and identifying/developing new materials for the application. A newly developed best-of-class material produces more fuel (9x more H2, 6x more CO) under milder conditions than the previous state of the art. Analyses of thermochemical reactor and system efficiencies and economics were performed and a new hybrid concept was reported. The larger case for solar fuels was also further refined and documented.

  17. Structural study of chloryl fluoride in its three states

    International Nuclear Information System (INIS)

    Tantot, Georges

    1974-01-01

    This research thesis reports the study of the ClO 2 F chloryl fluoride molecule in its three physical states by using different methods, and by highlighting the structural aspect. Observations confirm the pyramidal structure of the compound in its three states. The structure of the single solid phase is partially elucidated in terms of four-molecule monoclinic cell. In the liquid phase, the author shows the existence of a phenomenon of association which seems to be related with a partial local order phenomenon. This phenomenon is also characterized. The interaction force is compared for various compounds (ClO 3 F and ClO 2 F, ClF 3 and BrF 3 , ClF 5 and BrF 5 , BrF 5 and IF 5 ). It appears that interactions do not have an electrostatic origin, but are based on a partial overlapping of two molecular orbitals [fr

  18. Crystal structure and thermal behavior of KB3O6

    International Nuclear Information System (INIS)

    Bubnova, R.S.; Fundamenskij, V.S.; Filatov, S.K.; Polyakova, I.G.

    2004-01-01

    The structure of potassium triborate prepared in metastable state by crystallization from melt at ∼ 800 deg C was studied by the method of X-ray diffraction analysis. It was ascertained that KB 3 O 6 belongs to monoclinic crystal system, space group P2 1 /c, a = 9.319(1), b = 6.648(1), c = 21.094(2) A, β = 94.38(1) deg, Z = 12. The compound is referred to a new structural type. Anion of the structure is a single boron-oxygen frame formed by three independent rigid triborate rings of [B 3 O 5 ] - , each of them consisting of two BO 3 triangles and BO 4 tetrahedron. Phase transformations during KB 3 O 6 heating up to 800 deg C, as well as thermal expansion in the range of 20-650 deg C, were studied [ru

  19. The influence of zirconia precursor/binding polymer mass ratio in the intermediate electrospun composite fibers on the phase transformation of final zirconia nanofibers

    Energy Technology Data Exchange (ETDEWEB)

    Rodaev, Vyacheslav V.; Zhigachev, Andrey O.; Korenkov, Viktor V.; Golovin, Yuri I. [Institute for Nanotechnology and Nanomaterials, Tambov State University, Internatsionalnaya Str. 33, 392000, Tambov (Russian Federation)

    2016-09-15

    Nanofibrous zirconia was fabricated by calcination of electrospun zirconium oxychloride/polyethylene oxide (PEO) composite fibers with different mass fraction of the components. ZrO{sub 2} nanofibers were characterized by scanning electron microscopy (SEM), nitrogen adsorption at 77 K, and X-ray diffractometry (XRD). It was revealed that increase in ZrOCl{sub 2}/PEO mass ratio above the threshold value significantly decreases tetragonal phase (t-ZrO{sub 2}) content and increases monoclinic phase (m-ZrO{sub 2}) content in final ceramic nanofibers. Distinct t-ZrO{sub 2} → m-ZrO{sub 2} transformation takes place when average ZrO{sub 2} grain size approaches to 30 nm. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Program for establishing long-time flight service performance of composite materials in the center wing structure of C-130 aircraft. Phase 5: flight service and inspection. Final report

    International Nuclear Information System (INIS)

    Kizer, J.A.

    1981-10-01

    Inspections of the C-130 composite-reinforced center wings were conducted over the flight service monitoring period of more than six years. Twelve inspections were conducted on each of the two C-130H airplanes having composite reinforced center wing boxes. Each inspection consisted of visual and ultrasonic inspection of the selective boron-epoxy reinforced center wings which included the inspection of the boron-epoxy laminates and the boron-epoxy reinforcement/aluminum structure adhesive bondlines. During the flight service monitoring period, the two C-130H aircraft accumulated more than 10,000 flight hours and no defects were detected in the inspections over this period. The successful performance of the C-130H aircraft with composite-reinforced center wings allowed the transfer of the responsibilities of inspecting and maintaining these two aircraft to the U. S. Air Force

  1. Simulation of phenomena at crack-like leaks and breaks in piping with consideration of fluid-structure interaction. Final report; Simulation der Phaenomene bei rissartigen Lecks und Bruechen in Rohrleitungen unter Beruecksichtigung der Fluid-Struktur-Kopplung. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Sievers, J.; Grebner, H.; Bahr, L.; Heckmann, K.; Arndt, J.; Pallas-Moner, G.

    2013-11-15

    The evaluation of fluid flow rates through crack-like leaks in pressurized components plays an important role for assessments on break preclusion, especially leak-before-break considerations. In the framework of project RS1194 various calculation methods for the simulation of structure mechanical and thermo-hydraulic phenomena due to flows through crack-like leaks in the coolant circuit were examined and validated on selected leak rate experiments. Besides large program systems as ATHLET, CFX and ADINA also several simplified evaluation methods included in the GRS program WinLeck were applied especially for the determination of leak rates. For the validation of analysing methods, tests were selected previously conducted at the former Nuclear Research Centre (KfK) at Karlsruhe and the Power Plant Union (KWU). The review of experimental results already at disposal in regards to availability of measure d values of thermo-hydraulic parameters like flow-through rates, spatial distributions of pressure, temperature and aggregate state of the medium, velocity of the medium as well as leak openings, displacements and structure strains indicated, that the experiments in terms of quantification of thermo-hydraulic and structure mechanical phenomena as well as appropriate coupling effects do not provide sufficiently meaningful results. Due to missing experiments for validation of 3d numerical flow simulation in crack-like leaks experiments with flow through a Venturi orifice, which are relevant in this context, were chosen. Experiments with single phase flow were considered as well as ones with two phase flow. The post-calculations of the single phase flow showed a good agreement between the calculation results and the appropriate measured data. In the two phase flow, despite tests with various model variations, no satisfying agreement between calculation and test could be reached. According to the authors' opinion is the model approach available in CFX for the

  2. NH4In(SeO4)2x4H2O crystal structure interpretation

    International Nuclear Information System (INIS)

    Soldatov, E.A.; Kuz'min, Eh.A.; Ilyukhin, V.V.

    1979-01-01

    The rhomb method has been applied to interpret the structure of monoclinic ammonium indium selenate NH 4 In(SeO 4 ) 2 x4H 2 O the elementary cell of which contains Z=4 formula units (a=10.728, b=9.434, c=11.086 A, γ=101.58). The space group is P2 1 /b. The structure foundation is composed of [In(SeO 4 ) 2 x2H 2 O] 1- mixed layers parallel to (100). ''Free'' H 2 O molecules and NH 4 + cations are situated between the layers

  3. Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure

    International Nuclear Information System (INIS)

    Xiao, H.Y.; Gao, Fei; Zu, X.T.; Weber, W.J.

    2010-01-01

    High-pressure induced zinc blende to rocksalt phase transition in GaN has been investigated by ab initio molecular dynamics method to characterize the transformation mechanism at the atomic level. It was shown that at 100 GPa GaN passes through tetragonal and monoclinic states before rocksalt structure is formed. The transformation mechanism is consistent with that for other zinc blende semiconductors obtained from the same method. Detailed structural analysis showed that there is no bond breaking involved in the phase transition.

  4. Structure of cadmium chloride complex with thiosemicarbazide Cd(NH2CSNHNH2)Cl2xH2O

    International Nuclear Information System (INIS)

    Gusev, A.I.; Chuklanova, E.B.; Murzubraimov, B.; Toktomamatov, A.

    1985-01-01

    The X-ray diffraction investigation of crystal and molecular structures of cadmium chloride complex with thiosemicarbaride is performed. Crystals are monoclinic with unit cell parameters: a=10.121(2), b=13.927(2), c=6.894(1) A, β=124.13(1) deg, Z=4, Cc sp. gr. The crystal structure consists of [Cd(NH 2 CSNHxNH 2 )Cl 2 ]n polymer chains and crystallization water molecules located between these chains. The cadmium coordination number equals 6, coordination polyhedron - tetragonal bipyramid

  5. MAPPING FLOW LOCALIZATION PROCESSES IN DEFORMATION OF IRRADIATED REACTOR STRUCTURAL ALLOYS - FINAL REPORT. Nuclear Energy Research Initiative Program No. MSF99-0072. Period: August 1999 through September 2002. (ORNL/TM-2003/63)

    Energy Technology Data Exchange (ETDEWEB)

    Farrell, K.

    2003-09-26

    Metals that can sustain plastic deformation homogeneously throughout their bulk tend to be tough and malleable. Often, however, if a metal has been hardened it will no longer deform uniformly. Instead, the deformation occurs in narrow bands on a microscopic scale wherein stresses and strains become concentrated in localized zones. This strain localization degrades the mechanical properties of the metal by causing premature plastic instability failure or by inducing the formation of cracks. Irradiation with neutrons hardens a metal and makes it more prone to deformation by strain localization. Although this has been known since the earliest days of radiation damage studies, a full measure of the connection between neutron irradiation hardening and strain localization is wanting, particularly in commercial alloys used in the construction of nuclear reactors. Therefore, the goal of this project is to systematically map the extent of involvement of strain localization processes in plastic deformation of three reactor alloys that have been neutron irradiated. The deformation processes are to be identified and related to changes in the tensile properties of the alloys as functions of neutron fluence (dose) and degree of plastic strain. The intent is to define the role of strain localization in radiation embrittlement phenomena. The three test materials are a tempered bainitic A533B steel, representing reactor pressure vessel steel, an annealed 316 stainless steel and annealed Zircaloy-4 representing reactor internal components. These three alloys cover the range of crystal structures usually encountered in structural alloys, i.e. body-centered cubic (bcc), face-centered cubic (fcc), and close-packed hexagonal (cph), respectively. The experiments were conducted in three Phases, corresponding to the three years duration of the project. Phases 1 and 2 addressed irradiations and tensile tests made at near-ambient temperatures, and covered a wide range of neutron fluences

  6. Analytic studies on pollutant deposition through domestic coal combustion - influence of the current structural change on pollution in an urban region. Final report; Analytische Untersuchungen zum Schadstoffeintrag durch den Hausbrand - Auswirkungen des gegenwaertigen Strukturwandels auf die urbane Belastungssituation. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Engewald, W.; Knobloch, T.; Asperger, A.

    1996-12-31

    In the present paper the author reports on the continuation of an OEKOR part project in which he had undertaken a chemical characterisation of emissions from domestic brown coal combustion. On the basis of a partitioning by land use of the Greater Leipzig region he initiated long-term observations of local pollution levels for the various structural types of land. The aim of the work was to facilitate a comprehensive analysis of local air quality in terms of VOC levels. The current concern about VOCs results from the toxicological risk they have been proven to pose to the human organism and from their relevance to the chemistry of the atmosphere (e.g., as precursors of ground-level ozone and other oxidising agents). The task to be accomplished was broken down into the following main steps: Development and trial of a sampling and analysis method for determining an as wide a spectrum of environmental VOCs as possible; elaboration of a measuring strategy for obtaining results of high representativeness and power; installation and operation of pollution monitoring sites in selected structural types of area characteristic of Leipzig; execution of measuring campaigns of several weeks each at selected sites during both winter and summer periods. (orig./MSK) [Deutsch] In Fortsetzung eines vom Berichterstatter bearbeiteten OeKOR-Teilprojekts zur chemischen Charakterisierung von Emissionen aus dem Hausbrand von Braunkohle galt es, auf der Basis einer an der Flaechennutzung ausgerichteten Untergliederung der Stadtregion Leipzig in unterschiedliche Strukturtypen langfristige Immissionsbeobachtungen zu beginnen mit dem Ziel, eine Zustandsanalyse des Umweltmediums Luft bezueglich des Gehalts an fluechtigen organischen Verbindungen (VOC) in ihrer gesamten Breite zu ermoeglichen. Das verstaerkte Interesse an diesen Verbindungen resultiert aus dem fuer eine Reihe von VOC belegten toxikologischen Gefahrenpotential fuer den menschlichen Organismus sowie ihrer atmosphaerenchemischen

  7. Structure of Co(2), Ni(2) and VO(2) complexes with 4-phenylthiosemicarbaziddiacetic acid

    International Nuclear Information System (INIS)

    Kravtsov, V.Kh.; Kipkovskij, Ya.; Bologa, O.A.; Lozan, V.I.; Simonov, Yu.A.; Gehrbehlehu, N.V.; Malinovskij, T.I.; AN Moldavskoj SSR, Kishinev

    1995-01-01

    Structure of complex compounds VO(2)(3) with 4-phyenylthiosemicarbaziddiacetic acid is determined through X-ray diffraction method. Monocrystal compounds are monoclinic, sp.gr. P2 1 /n (a=6.703(2), b=12.470(7), c=1695(6) A, γ=95.10(4) deg). The organic molecule in the complexes is expressed in form of twofold deprotonated tetradentate, ligand joining to metal according to the tripod type with application of donor atoms S, N, O, O and forming three metallocycles. The coordination surrounding of the central atom is supplemented by one oxygen vanadyl atom and one water molecule. 17 refs.; 4 figs.; 5 tabs

  8. Structural contribution to the ferroelectric fatigue in lead zirconate titanate ceramics

    Science.gov (United States)

    Hinterstein, M.; Rouquette, J.; Haines, J.; Papet, Ph.; Glaum, J.; Knapp, M.; Eckert, J.; Hoffman, M.

    2014-09-01

    Many ferroelectric devices are based on doped lead zirconate titanate (PZT) ceramics with compositions near the morphotropic phase boundary (MPB), at which the relevant material's properties approach their maximum. Based on a synchrotron x-ray diffraction study of MPB PZT, bulk fatigue is unambiguously found to arise from a less effective field induced tetragonal-to-monoclinic transformation, at which the degradation of the polarization flipping is detected by a less intense and more diffuse anomaly in the atomic displacement parameter of lead. The time dependence of the ferroelectric response on a structural level down to 250 μs confirms this interpretation in the time scale of the piezolectric strain response.

  9. Synthesis and crystal structure of Cd2SbBr2

    International Nuclear Information System (INIS)

    Reshetova, L.N.; Shevel'kov, A.V.; Popovkin, B.A.

    1999-01-01

    A new cadmium antimonidobromide, i.e. Cd 2 SbBr 2 , has been synthesized by the standard ampoule method. The compound is crystallized in monoclinic system of sp. gr. P2 1 :a=8.244 (1), b=9.920(1), c=8.492(1) A, Β=116.80(1) deg. Binuclear anions of Sb 2 4- (Sb-Sb 2.78 A), octahedrically surrounded by six cadmium atoms, are a basic specific feature of the structure. Octahedrons of Sb 2 Cd 6 , by collectivizing the equatorial vertices. form layers, the alternation mode of which is similar to the one described for cadmium and mercury arsenidochlorides

  10. Crystal structure of [NEt3H]2[TaOF5

    International Nuclear Information System (INIS)

    Furmanova, N.G.; Verin, I.A.; Zanin, I.E.; Zozulin, A.N.; Il'in, E.G.

    1991-01-01

    By means of isothermal evaporation of triethylammonium oxofluorotantalate solution crystals are grown and studied by the methods of 19 F NMR spectrocopy and X-ray diffraction analysis. The crystals grown are monoclinic, a=9.926, b=7.906, c=11.657 A, β=90.83 deg, Z=2, sp. gr. P2 1 /n. The structure is composed of [TaOF 5 ] 2- anions and [NEt 3 H] + cations bound with the anions by H-bonds. Only the Van der Waals interaction is realized between the complexes

  11. Structure of sodium perbromate monohydrate

    International Nuclear Information System (INIS)

    Blackburn, A.C.; Gallucci, J.C.; Gerkin, R.E.; Reppart, W.J.

    1992-01-01

    NaBrO 4 .H 2 O, M r =184.90, monoclinic, C2/c, a=15.7575(19), b=5.7373(15), c=11.3390(19) A, β=111.193(10)deg. In this structure, there are two inequivalent Na ions, each coordinated by six O atoms. In each of the two types of distorted octahedra, there are three inequivalent Na-O distances; the average Na(1)-O and Na(2)-O distances are 2.379(10) and 2.405(23) A, respectively. The perbromate ion in this structure displays very nearly regular tetrahedral geometry, although it is subject to no symmetry constraints; the average observed Br-O distance is 1.601(4) A, while the average observed O-Br-O angle is 109.5(9)deg. These values agree well with previously reported values. The perbromate ion, but neither of the sodium coordination polyhedra, shows rigid-body behavior. The average rigid-body corrected Br-O distance in the perbromate ion is 1.624(3) A. Refinement of the two inequivalent H atoms permitted detailed analysis of the hydrogen bonding, which is slightly different from that reported for the isomorphic sodium perchlorate monohydrate. Dynamic disordering of the H atoms as detailed by magnetic resonance methods for sodium perchlorate monohydrate is not clearly indicated in our X-ray study of sodium perbromate monohydrate. (orig./GSCH)

  12. Synthesis, structure and photochromic properties of a novel 1,6-hexanediamine trimolybdate supramolecular compound

    International Nuclear Information System (INIS)

    Sun Dehui; Zhang Hongjie; Zhang Jilin; Zheng Guoli; Yu Jiangbo; Gao Shuyan

    2007-01-01

    A novel supramolecular compound 1,6-hexanediamine trimolybdate ((C 6 H 18 N 2 )[Mo 3 O 10 ], denoted as HDAMo) has been synthesized by a hydrothermal method and its structure has been characterized by elemental analyses, Fourier transform infrared (FT-IR) spectra, single-crystal X-ray diffraction (XRD) technique. This single crystal compound consists of protonated 1,6-hexanediamine (HDA) cations and polyoxometalate [Mo 3 O 10 ] 2- anions. Its crystal structure belongs to monoclinic system (space group P2 1 /n) with a=7.7508(14), b=11.467(2), c=16.167(3) A, β=92.689(3) o , V=1435.3(5) A 3 , Z=4 and D calc =2.619 g cm -3 . The final statistics based on F 2 are GOF=0.980, R 1 =0.0261 and wR 2 =0.0506 for I>2σ(I). XRD analysis revealed that in the crystal structure of HDAMo, novel infinite [Mo 3 O 10 ] 2- chains parallel to a axis are made up of distorted MoO 6 octahedra connected by corners and edges. The protonated HDA cations occupy channels formed by [Mo 3 O 10 ] 2- chains and exhibit strong hydrogen bond interactions to terminal and bridging oxo groups of the chains. The [Mo 3 O 10 ] 2- chains linked through protonated HAD cations formed a one-dimensional network. The HDAMo compound shows novel photochromic properties, i.e., its color changes from white to reddish brown gradually under UV irradiation. XRD, FT-IR, ESR spectra and XPS are used to investigate the photochromic behavior of the compound. - Graphical abstract: Crystal structure of 1,6-hexanediamine trimolybdate (C 6 H 18 N 2 )[Mo 3 O 10 ] along c-axis. It consists of protonated 1,6-hexanediamine (HDA) and novel infinite chains [Mo 3 O 10 ] 2- . Infinite chains [Mo 3 O 10 ] 2- are made up of distorted MoO 6 octahedron connected by edges and corners and are linked through protonated HDA cations into a one-dimensional network. What is more, the compound displays photochromic properties and may be applied to the field of photosensitive materials

  13. Integrated sequence analysis. Final report

    International Nuclear Information System (INIS)

    Andersson, K.; Pyy, P.

    1998-02-01

    The NKS/RAK subprojet 3 'integrated sequence analysis' (ISA) was formulated with the overall objective to develop and to test integrated methodologies in order to evaluate event sequences with significant human action contribution. The term 'methodology' denotes not only technical tools but also methods for integration of different scientific disciplines. In this report, we first discuss the background of ISA and the surveys made to map methods in different application fields, such as man machine system simulation software, human reliability analysis (HRA) and expert judgement. Specific event sequences were, after the surveys, selected for application and testing of a number of ISA methods. The event sequences discussed in the report were cold overpressure of BWR, shutdown LOCA of BWR, steam generator tube rupture of a PWR and BWR disturbed signal view in the control room after an external event. Different teams analysed these sequences by using different ISA and HRA methods. Two kinds of results were obtained from the ISA project: sequence specific and more general findings. The sequence specific results are discussed together with each sequence description. The general lessons are discussed under a separate chapter by using comparisons of different case studies. These lessons include areas ranging from plant safety management (design, procedures, instrumentation, operations, maintenance and safety practices) to methodological findings (ISA methodology, PSA,HRA, physical analyses, behavioural analyses and uncertainty assessment). Finally follows a discussion about the project and conclusions are presented. An interdisciplinary study of complex phenomena is a natural way to produce valuable and innovative results. This project came up with structured ways to perform ISA and managed to apply the in practice. The project also highlighted some areas where more work is needed. In the HRA work, development is required for the use of simulators and expert judgement as

  14. Dependence of liquefaction behavior on coal characteristics. Part VI. Relationship of liquefaction behavior of a set of high sulfur coals to chemical structural characteristics. Final technical report, March 1981 to February 1984

    Energy Technology Data Exchange (ETDEWEB)

    Neill, P. H.; Given, P. H.

    1984-09-01

    The initial aim of this research was to use empirical mathematical relationships to formulate a better understanding of the processes involved in the liquefaction of a set of medium rank high sulfur coals. In all, just over 50 structural parameters and yields of product classes were determined. In order to gain a more complete understanding of the empirical relationships between the various properties, a number of relatively complex statistical procedures and tests were applied to the data, mostly selected from the field of multivariate analysis. These can be broken down into two groups. The first group included grouping techniques such as non-linear mapping, hierarchical and tree clustering, and linear discriminant analyses. These techniques were utilized in determining if more than one statistical population was present in the data set; it was concluded that there was not. The second group of techniques included factor analysis and stepwise multivariate linear regressions. Linear discriminant analyses were able to show that five distinct groups of coals were represented in the data set. However only seven of the properties seemed to follow this trend. The chemical property that appeared to follow the trend most closely was the aromaticity, where a series of five parallel straight lines was observed for a plot of f/sub a/ versus carbon content. The factor patterns for each of the product classes indicated that although each of the individual product classes tended to load on factors defined by specific chemical properties, the yields of the broader product classes, such as total conversion to liquids + gases and conversion to asphaltenes, tended to load largely on factors defined by rank. The variance explained and the communalities tended to be relatively low. Evidently important sources of variance have still to be found.

  15. Structure, luminescence, and dynamics of Eu2O3 nanoparticles in MCM-41

    International Nuclear Information System (INIS)

    Chen, Wei; Joly, Alan G.; Kowalchuk, George A.; Malm, Jan-Olle; Huang, Yining; Bovin, Jan-Olov

    2001-01-01

    The structure, luminescence spectroscopy, and lifetime decay dynamics of Eu2O3 nanoparticles formed in MCM-41 have been investigated. Both X-ray diffraction and high resolution transmission electron microscope observations indicate that Eu2O3 nanoparticles of monoclinic structure are formed inside channels of MCM-41 by heating at 140 C. However, heat treatment at 600 and 700 C causes migration of Eu2O3 from the MCM-41 channels forming nanoparticles of cubic structure outside of the MCM-41 channels. The feature of the hypersensitive 5D0? 7F2 emission profile of Eu3+ is used to follow the structural changes. Photoluminescence lifetimes show the existence of short (< 1 microsecond) and long (microsecond to millisecond) components for each sample. The fast decay is attributed to quenching by surface states of the nanoparticles or energy transfer to the MCM-41 while the longer time decays show the effects of concentration quenching. The monoclinic sample prepared at 140 C shows a higher luminescence intensity than the cubic samples or the bulk powder

  16. Formamidinium iodide: crystal structure and phase transitions

    Directory of Open Access Journals (Sweden)

    Andrey A. Petrov

    2017-04-01

    Full Text Available At a temperature of 100 K, CH5N2+·I− (I, crystallizes in the monoclinic space group P21/c. The formamidinium cation adopts a planar symmetrical structure [the r.m.s. deviation is 0.002 Å, and the C—N bond lengths are 1.301 (7 and 1.309 (8 Å]. The iodide anion does not lie within the cation plane, but deviates from it by 0.643 (10 Å. The cation and anion of I form a tight ionic pair by a strong N—H...I hydrogen bond. In the crystal of I, the tight ionic pairs form hydrogen-bonded zigzag-like chains propagating toward [20-1] via strong N—H...I hydrogen bonds. The hydrogen-bonded chains are further packed in stacks along [100]. The thermal behaviour of I was studied by different physicochemical methods (thermogravimetry, differential scanning calorimetry and powder diffraction. Differential scanning calorimetry revealed three narrow endothermic peaks at 346, 387 and 525 K, and one broad endothermic peak at ∼605 K. The first and second peaks are related to solid–solid phase transitions, while the third and fourth peaks are attributed to the melting and decomposition of I. The enthalpies of the phase transitions at 346 and 387 K are estimated as 2.60 and 2.75 kJ mol−1, respectively. The X-ray powder diffraction data collected at different temperatures indicate the existence of I as the monoclinic (100–346 K, orthorhombic (346–387 K and cubic (387–525 K polymorphic modifications.

  17. TARGET 2 and Settlement Finality

    Directory of Open Access Journals (Sweden)

    Ivan MANGATCHEV

    2011-03-01

    Full Text Available This article examines how TARGET 2 as system implements the idea of settlement finality regulated by Directive 98/26 EC of the European parliament and of the Council of 19 May 1998 on settlement finality in payment and securities settlement systems (Settlement Finality Directive and Directive 2009/44/EC of the European parliament and of the Council of 6 May 2009 amending Directive 98/26/EC on settlement finality in payment and securities settlement systems and Directive 2002/47/EC on financial collateral arrangements as regards linked systems and credit claims (Directive 2009/44/EC. As the title of the arti and finality of the settlement in this system.

  18. Neurons to algorithms LDRD final report.

    Energy Technology Data Exchange (ETDEWEB)

    Rothganger, Fredrick H.; Aimone, James Bradley; Warrender, Christina E.; Trumbo, Derek

    2013-09-01

    Over the last three years the Neurons to Algorithms (N2A) LDRD project teams has built infrastructure to discover computational structures in the brain. This consists of a modeling language, a tool that enables model development and simulation in that language, and initial connections with the Neuroinformatics community, a group working toward similar goals. The approach of N2A is to express large complex systems like the brain as populations of a discrete part types that have specific structural relationships with each other, along with internal and structural dynamics. Such an evolving mathematical system may be able to capture the essence of neural processing, and ultimately of thought itself. This final report is a cover for the actual products of the project: the N2A Language Specification, the N2A Application, and a journal paper summarizing our methods.

  19. Crystal structures, Hirshfeld surface analysis, thermal behavior and dielectric properties of a new organic-inorganic hybrid [C6H10(NH3)2]Cu2Cl8

    Science.gov (United States)

    Salah, Najet; Hamdi, Besma; Bouzidia, Nabaa; Salah, Abdelhamid Ben

    2017-12-01

    A novel organic-inorganic hybrid sample [C6H10(NH3)2]Cu2Cl8 has been prepared under mild hydrothermal conditions and characterized by single crystal X-ray diffraction, Hirshfeld surface analysis, FT-IR,NMR and UV-Vis spectroscopies, differential scanning calorimetric and dielectric measurement. It is crystallized in the monoclinic system with P21/c space group. The cohesion and stabilization of the structure are provided by the hydrogen bond interactions, (Nsbnd H⋯Cl and Csbnd H⋯Cl), between [C6H10(NH3)2]2+ cation and [Cu2Cl8]2- anion. The Hirschfeld surface analysis has been performed to explore the behavior of these weak interactions. The presence of different functional groups and the nature of their vibrations were identified by FT-IR and Solid state NMR. The thermal study revealed that this compound undergoes two structural phase transitions around 353 and 376 K. Electrical measurements of our compounds have been investigated using complex impedance spectroscopy (CIS) in the frequency and temperature range 331-399 K and 200 Hz-5 MHz, respectively. The AC conductivity is explained using the correlated barrier hopping model (CBH) conduction mechanism. The nature of DC conductivity variation suggests Arrhenius type of electrical conductivity. A relationship between crystal structure and ionic conductivity was established and discussed. Finally, the real and imaginary parts of the permittivity constant are analyzed with the Cole-Cole formalism and the optical spectra indicate that the compound has a direct band gap (3.14 eV) due to direct transition. The wide band gap is due to low defect concentration in the grown crystal, which is more useful for the laser/optical applications.

  20. Final focus system for TLC

    International Nuclear Information System (INIS)

    Oide, K.

    1988-11-01

    A limit of the chromaticity correction for the final focus system of a TeV Linear Collider (TLC) is investigated. As the result, it becomes possible to increase the aperture of the final doublet with a small increase of the horizontal β function. The new optics design uses a final doublet of 0.5 mm half-aperture and 1.4 T pole-tip field. The length of the system is reduced from 400 m to 200 m by several optics changes. Tolerances for various machine errors with this optics are also studied. 5 refs., 7 figs., 2 tabs

  1. Grid integration of electric-powered vehicles in existing and future energy supply structures. Advances in systems analyses 1. Final report; Netzintegration von Fahrzeugen mit elektrifizierten Antriebssystemen in bestehende und zukuenftige Energieversorgungsstrukturen. Advances in System Analyses 1. Endbericht

    Energy Technology Data Exchange (ETDEWEB)

    Linssen, Jochen; Bickert, Stefan; Hennings, Wilfried [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Energie- und Klimaforschung, Systemforschung und Technologische Entwicklung (IEK-STE); and others

    2012-07-01

    The research project examines whether a fleet of vehicles with electric propulsion system (xEV) can be integrated into existing and future energy supply systems for effective integration of fluctuating power production as well as for energy storage. A multi-sectoral, system-wide scenario analysis is performed to evaluate the grid integration of electric vehicles. The effect of an xEV fleet and the impacts of various battery charging scenarios, including the option of feeding power back into the grid, are addressed by detailed technical and economic models and summarized by an energy system model. The suitability of different powertrain concepts is analysed, giving consideration to their individual applications by users. Based on the results of a German nationwide survey of mobility patterns and analyses of 47 test subjects, individual driving profiles for private cars are drawn up and stored in a database. They are used as input for the vehicle energy model. This model calculates the energy requirements of different xEV concepts and facilitates optimized powertrain design and battery sizing for the respective applications. The results show that if the batteries are charged overnight it is possible to cover a major fraction of daily driving distances by electric power. Additional charging during the day does not significantly improve this fraction. The auxiliaries have a greater influence on the vehicle's energy demand than individual driving patterns. Battery lifetime is extended by recharging the battery as required and preferably as late as possible before the next trip. In most cases, using the batteries for grid services reduces battery lifetime and leads to higher specific costs. Models of the transmission grid and typical distribution grids are developed. It is shown that charging one million xEV in 2020 and six million in 2030 (as envisaged by the German Federal Government) is technically feasible without major structural modifications of the transmission

  2. Grid integration of electric-powered vehicles in existing and future energy supply structures. Advances in systems analyses 1. Final report; Netzintegration von Fahrzeugen mit elektrifizierten Antriebssystemen in bestehende und zukuenftige Energieversorgungsstrukturen. Advances in System Analyses 1. Endbericht

    Energy Technology Data Exchange (ETDEWEB)

    Linssen, Jochen; Bickert, Stefan; Hennings, Wilfried [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Energie- und Klimaforschung, Systemforschung und Technologische Entwicklung (IEK-STE)] [and others

    2012-07-01

    The research project examines whether a fleet of vehicles with electric propulsion system (xEV) can be integrated into existing and future energy supply systems for effective integration of fluctuating power production as well as for energy storage. A multi-sectoral, system-wide scenario analysis is performed to evaluate the grid integration of electric vehicles. The effect of an xEV fleet and the impacts of various battery charging scenarios, including the option of feeding power back into the grid, are addressed by detailed technical and economic models and summarized by an energy system model. The suitability of different powertrain concepts is analysed, giving consideration to their individual applications by users. Based on the results of a German nationwide survey of mobility patterns and analyses of 47 test subjects, individual driving profiles for private cars are drawn up and stored in a database. They are used as input for the vehicle energy model. This model calculates the energy requirements of different xEV concepts and facilitates optimized powertrain design and battery sizing for the respective applications. The results show that if the batteries are charged overnight it is possible to cover a major fraction of daily driving distances by electric power. Additional charging during the day does not significantly improve this fraction. The auxiliaries have a greater influence on the vehicle's energy demand than individual driving patterns. Battery lifetime is extended by recharging the battery as required and preferably as late as possible before the next trip. In most cases, using the batteries for grid services reduces battery lifetime and leads to higher specific costs. Models of the transmission grid and typical distribution grids are developed. It is shown that charging one million xEV in 2020 and six million in 2030 (as envisaged by the German Federal Government) is technically feasible without major structural modifications of the

  3. Crystal structure of Fe2TiO5

    International Nuclear Information System (INIS)

    Shiojiri, M.; Sekimoto, S.; Maeda, T.; Ikeda, Y.; Iwauchi, K.

    1984-01-01

    The crystal structure of metal pseudobrookite, Fe 2 TiO 5 , is determined from high-resolution electron microscopy images observed and their computer simulated images, with the aid of electron diffraction and X-ray powder diffraction. The new structure has a monoclinic unit, containing eight molecules, with a = 2.223, b = 0.373, c = 0.980 nm, and β = 116.2 0 . The Fe, Ti, and O atoms occupy the positions (4c), +-(u, 0, w; 1/2 + u, 1/2, w), of C 2 3 (C2). The most probable parameters u and w, of Fe(1 to 4), Ti(1, 2), and O(1 to 10) are given. (author)

  4. Finally

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Broadband in Rural India is not just about connectivity. Broadband in Rural India is not just about connectivity. It is about transforming rural areas of S. Asia.

  5. HINTS Puerto Rico: Final Report

    Science.gov (United States)

    This final report describes HINTS implementation in Puerto Rico. The report addresses sampling; staffing, training and management of data collection; calling protocol; findings from the CATI Operations, and sample weights.

  6. Smart roadside initiative : final report.

    Science.gov (United States)

    2015-09-01

    This is the Final Report for the Smart Roadside Initiative (SRI) prototype system deployment project. The SRI prototype was implemented at weigh stations in Grass Lake, Michigan and West Friendship, Maryland. The prototype was developed to integrate ...

  7. Low-resolution structure of Drosophila translin

    Science.gov (United States)

    Kumar, Vinay; Gupta, Gagan D.

    2012-01-01

    Crystals of native Drosophila melanogaster translin diffracted to 7 Å resolution. Reductive methylation of the protein improved crystal quality. The native and methylated proteins showed similar profiles in size-exclusion chromatography analyses but the methylated protein displayed reduced DNA-binding activity. Crystals of the methylated protein diffracted to 4.2 Å resolution at BM14 of the ESRF synchrotron. Crystals with 49% solvent content belonged to monoclinic space group P21 with eight protomers in the asymmetric unit. Only 2% of low-resolution structures with similar low percentage solvent content were found in the PDB. The crystal structure, solved by molecular replacement method, refined to Rwork (Rfree) of 0.24 (0.29) with excellent stereochemistry. The crystal structure clearly shows that drosophila protein exists as an octamer, and not as a decamer as expected from gel-filtration elution profiles. The similar octameric quaternary fold in translin orthologs and in translin–TRAX complexes suggests an up-down dimer as the basic structural subunit of translin-like proteins. The drosophila oligomer displays asymmetric assembly and increased radius of gyration that accounts for the observed differences between the elution profiles of human and drosophila proteins on gel-filtration columns. This study demonstrates clearly that low-resolution X-ray structure can be useful in understanding complex biological oligomers. PMID:23650579

  8. Crystal structure of CsTb(PO3)4 compound

    International Nuclear Information System (INIS)

    Palkina, K.K.; Maksimova, S.I.; Kuznetsov, V.G.; Chibiskova, N.T.

    1978-01-01

    The X-ray structural study of compounds of the CsLn(PO 3 ) 4 series has been made. Found is the presence of two structural types for CsPr(PO 3 ) 4 (cubic and monoclinic modifications), one type for CsNd(PO 3 ) 4 (cubic modification) and for CsTb(PO 3 ) 4 (monoclinic modification). For the CsTb(PO 3 ) 4 monocrystal the lattice parameters are determined: a=7.032 +- 0.001; b=8.705 +- 0.001; c=9.051 +- 0.001 A; α=90 deg, β=90 deg, γ=100 deg, Z=2, V=545.68 A 3 , dsub(exp)=3.70 g/cm 3 . The structure character is presented as infinite chains of (PO 4 ) tetrahedrons, stretched along the ''C'' period. Tb and Cs atoms are rounded by 8 atoms of oxygen. Tb polyhedron are irregular octaapexes or strongly deformed tetragonal antiprisms. Tb-Tb shortest distance is 6.59 A

  9. Integrated sequence analysis. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, K.; Pyy, P

    1998-02-01

    The NKS/RAK subprojet 3 `integrated sequence analysis` (ISA) was formulated with the overall objective to develop and to test integrated methodologies in order to evaluate event sequences with significant human action contribution. The term `methodology` denotes not only technical tools but also methods for integration of different scientific disciplines. In this report, we first discuss the background of ISA and the surveys made to map methods in different application fields, such as man machine system simulation software, human reliability analysis (HRA) and expert judgement. Specific event sequences were, after the surveys, selected for application and testing of a number of ISA methods. The event sequences discussed in the report were cold overpressure of BWR, shutdown LOCA of BWR, steam generator tube rupture of a PWR and BWR disturbed signal view in the control room after an external event. Different teams analysed these sequences by using different ISA and HRA methods. Two kinds of results were obtained from the ISA project: sequence specific and more general findings. The sequence specific results are discussed together with each sequence description. The general lessons are discussed under a separate chapter by using comparisons of different case studies. These lessons include areas ranging from plant safety management (design, procedures, instrumentation, operations, maintenance and safety practices) to methodological findings (ISA methodology, PSA,HRA, physical analyses, behavioural analyses and uncertainty assessment). Finally follows a discussion about the project and conclusions are presented. An interdisciplinary study of complex phenomena is a natural way to produce valuable and innovative results. This project came up with structured ways to perform ISA and managed to apply the in practice. The project also highlighted some areas where more work is needed. In the HRA work, development is required for the use of simulators and expert judgement as

  10. Structure and stability of BaTiSi₂O₇.

    Science.gov (United States)

    Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco

    2015-04-01

    Due to their optical, photo-luminescence (PL), and afterglow properties, barium titanosilicates are compounds of great interest for functional materials and light-emitting devices. Among them, BaTiSi2O7 (BTS2) is certainly one of the most intriguing; it displays peculiar properties (e.g. PL orange emission) whose exhaustive explanation has been hampered to date by the lack of a structure model. In this work, BTS2 and the related compound BaTiSi4O11 (BTS4) were synthesized through conventional solid-state reaction methods. BTS2 invariably shows complex twinning patterns. Thus, its structure solution and Rietveld structure refinement were attempted using synchrotron powder diffraction. BTS2 was found to be an intergrowth of monoclinic and triclinic crystals. The monoclinic phase has the space group P21/n and unit cell a = 7.9836 (3), b = 10.0084 (4), c = 7.4795 (3) Å, and β = 100.321 (3)°, whereas the triclinic phase has the space group P\\bar 1 and unit cell a = 7.99385 (4), b = 10.01017 (5), c = 7.47514 (3) Å, α = 90.084 (8), β = 100.368 (8) and γ = 89.937 (9)°. These lattices can be seen as a distortion of that of tetragonal synthetic β-BaVSi2O7 with Ti in place of V. The structure models obtained from this study confirm the presence of fivefold coordinated Ti atoms in a distorted pyramidal configuration. The proposed solution supports existing theories for the explanation of the PL orange colour in BTS2.

  11. Crystal Structure and Superconductivity of PH 3 at High Pressures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hanyu [Geophysical; Department; Li, Yinwei [School; Gao, Guoying [State; Tse, John S. [Department; State; Naumov, Ivan I. [Geophysical

    2016-02-04

    We have performed a systematic structure search on solid PH3 at high pressures using the particle swarm optimization method. At 100–200 GPa, the search led to two structures which along with others have P–P bonds. These structures are structurally and chemically distinct from those predicted for the high-pressure superconducting H2S phase, which has a different topology (i.e., does not contain S–S bonds). Phonon and electron–phonon coupling calculations indicate that both structures are dynamically stable and superconducting. The pressure dependence and critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa are in excellent agreement with a recent experimental report.

  12. Thermoelectric properties, crystal and electronic structure of semiconducting RECuSe{sub 2} (RE = Pr, Sm, Gd, Dy and Er)

    Energy Technology Data Exchange (ETDEWEB)

    Esmaeili, Mehdi [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, Ontario L8S 4M1 (Canada); Tseng, Yu-Chih [CANMET Materials, Natural Resources Canada, 183 Longwood Road South, Hamilton, Ontario L8P 0A5 (Canada); Mozharivskyj, Yurij, E-mail: mozhar@mcmaster.ca [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, Ontario L8S 4M1 (Canada)

    2014-10-15

    Highlights: • Crystal and electronic structure of monoclinic and trigonal RECuSe{sub 2} phases. • Thermoelectric properties of the RECuSe{sub 2} phases. • Temperature stability of the RECuSe{sub 2} phases. - Abstract: The ternary RECuSe{sub 2} phases have been prepared and structurally characterized. They adopt either a monoclinic structure (P2{sub 1}/c, z = 4) for lighter rare earths (RE = Pr, Sm and Gd) or Cu-disordered trigonal structure for heavier rare-earths (P3{sup ¯}m1, z = 1, RE = Dy and Er). The resistivity and Seebeck coefficient measurements on GdCuSe{sub 2}, DyCuSe{sub 2} and ErCuSe{sub 2} indicate that the studied phases are p-type semiconductors with relatively small activation energies (0.045–0.11 eV). However, their electrical resistivities are too high (0.45–220 Ω cm at room temperature) to make them competitive thermoelectric materials. Electronic structure calculations indicate presence of a band gap in the RECuSe{sub 2} phases.

  13. Thermoelectric properties, crystal and electronic structure of semiconducting RECuSe2 (RE = Pr, Sm, Gd, Dy and Er)

    International Nuclear Information System (INIS)

    Esmaeili, Mehdi; Tseng, Yu-Chih; Mozharivskyj, Yurij

    2014-01-01

    Highlights: • Crystal and electronic structure of monoclinic and trigonal RECuSe 2 phases. • Thermoelectric properties of the RECuSe 2 phases. • Temperature stability of the RECuSe 2 phases. - Abstract: The ternary RECuSe 2 phases have been prepared and structurally characterized. They adopt either a monoclinic structure (P2 1 /c, z = 4) for lighter rare earths (RE = Pr, Sm and Gd) or Cu-disordered trigonal structure for heavier rare-earths (P3 ¯ m1, z = 1, RE = Dy and Er). The resistivity and Seebeck coefficient measurements on GdCuSe 2 , DyCuSe 2 and ErCuSe 2 indicate that the studied phases are p-type semiconductors with relatively small activation energies (0.045–0.11 eV). However, their electrical resistivities are too high (0.45–220 Ω cm at room temperature) to make them competitive thermoelectric materials. Electronic structure calculations indicate presence of a band gap in the RECuSe 2 phases

  14. The crystal structure of bøgvadite (Na2SrBa2Al4F20)

    DEFF Research Database (Denmark)

    Balic Zunic, Tonci

    2014-01-01

    The crystal structure of bøgvadite, Na2SrBa2Al4F20, has been solved and refined to a R1 factor of 4.4% from single-crystal data (MoKα X-ray diffraction, CCD area detector) on a sample from the cryolite deposit at Ivittuut, SW Greenland. Bøgvadite is monoclinic, P21/n space group, with unit cell...... parameters a= 7.134(1), b= 19.996(3) and c= 5.3440(8) Å, β = 90.02(1)o. A close proximity of the crystal structure to an orthorhombic symmetry and the presence of the two twin components in a nearly 1:1 ratio suggest that the investigated bøgvadite crystal has originally formed as a high......-temperature orthorhombic polymorph which on cooling transformed to the stable low temperature monoclinic structure. The bøgvadite crystal structure has groupings of cation-fluoride coordination polyhedra similar to those found in the crystal structures of the genetically closely associated minerals jarlite...

  15. Genetic structure of natural populations: Final technical report

    International Nuclear Information System (INIS)

    Ayala, F.J.

    1987-01-01

    We determined the LD 50 for individuals with any one of four genetic constitutions. The LD 50 was in kR units (S and F refer to the two common alleles found in natural populations and N is a mull allele) S/S 5.31, F/F 4.61, S/F 4.19, N/N 3.16. These results are as expected under the hypothesis the SOD is involved in radio-resistance and the degree of protection is a function of SOD specific activity. S codes for an allozyme that has the highest in vitro specific activity while N reduces the amount of enzyme to 3.5% of the normal level. Natural selection experiments in population cages were carried out for 13 generations. In control populations, the frequency of the S allele decreases from the initial frequency of 0.50 to an equilibrium value 0.1 to 0.2 in about 10 generations. In populations with the larvae receiving 4 KR in each generation, s reaches an equilibrium frequency of 0.6; when the irradiation was no longer applied, the frequency of S started declining, eventually reaching 0.1 to 0.2. These results corroborate the hypothesis that SOD protects against irradiation and that the degree of protection is correlated by the in vitro specific activity of the allozymes. 29 refs., 4 tabs

  16. Investigation of structural, morphological and electrical properties of APCVD vanadium oxide thin films

    International Nuclear Information System (INIS)

    Papadimitropoulos, Georgios; Trantalidis, Stelios; Tsiatouras, Athanasios; Vasilopoulou, Maria; Davazoglou, Dimitrios; Kostis, Ioannis

    2015-01-01

    Vanadium oxide films were chemically vapor deposited (CVD) on oxidized Si substrates covered with CVD tungsten (W) thin films and on glass substrates covered with indium tin oxide (ITO) films, using vanadium(V) oxy-tri-isopropoxide (C 9 H 21 O 4 V) vapors. X-ray diffraction (XRD) measurements showed that the deposited films were composed of a mixture of vanadium oxides; the composition was determined mainly by the deposition temperature and less by the precursor temperature. At temperatures up to 450 C the films were mostly composed by monoclinic VO 2 . Other peaks corresponding to various vanadium oxides were also observed. X-ray microanalysis confirmed the composition of the films. The surface morphology was studied with atomic force microscopy (AFM) and scanning electron microscopy (SEM). These measurements revealed that the morphology strongly depends on the used substrate and the deposition conditions. The well-known metal-insulator transition was observed near 75 C for films mostly composed by monoclinic VO 2 . Films deposited at 450 C exhibited two transitions one near 50 C and the other near 60 C possibly related to the presence of other vanadium phases or of important stresses in them. Finally, the vanadium oxide thin films exhibited significant sensory capabilities decreasing their resistance in the presence of hydrogen gas with response times in the order of a few seconds and working temperature at 40 C. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. X-ray structural study of Nd[N(CN)2]3x2OP(NMe2)3

    International Nuclear Information System (INIS)

    Kapshuk, A.A.; Skopenko, V.V.

    1985-01-01

    The results of X-ray structure study of Nd(N(CN) 2 ) 3 x2OP(NMe) 2 ) 3 are presented. The crystals are monoclinic: a=12,787(6), b=17.731(9), c=15.302(5) A, γ=114.84(3) deg, Z=4, sp.gr. p2 1 /n. The structure is formed of infinite corrugated netting consisting of neodymium atoms, coordinating two OP(NMe 2 ) 3 molecules, and three bidentate-bridge dicyanamide groups. Neodymium coordination number is 8, coordination polyhedron is a distorted twocapped trigonal prism. Certain aspects of crystal chemistry of dicyanamide complexes are discussed

  18. Crystal structure of Cs3H(SeO4)2 (T=295 K) and its changes in phase transformations

    International Nuclear Information System (INIS)

    Merinov, B.V.; Bolotina, N.B.; Baranov, A.I.; Shuvalov, L.A.

    1988-01-01

    Crystal structure of Cs 3 H(SeO 4 ) 2 3 phase at T=295 K is decoded by X-ray diffraction data. Monoclinic cell parameters are improved: a=10.903(3), b=6.390(8), c=8.452(2)A, β=112.46(1) deg, V=544 A 3 , Z=2, sp. gr. C2/m. Structural peculiarities of 3↔2↔1 phase transitions in Cs 3 H(SeO 4 ) 2 and proton conductivity mechanism in superionic phase are considered

  19. Physical properties and band structure of reactive molecular beam epitaxy grown oxygen engineered HfO{sub 2{+-}x}

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrandt, Erwin; Kurian, Jose; Alff, Lambert [Institute of Materials Science, Technische Universitaet Darmstadt, 64287 Darmstadt (Germany)

    2012-12-01

    We have conducted a detailed thin film growth structure of oxygen engineered monoclinic HfO{sub 2{+-}x} grown by reactive molecular beam epitaxy. The oxidation conditions induce a switching between (111) and (002) texture of hafnium oxide. The band gap of oxygen deficient hafnia decreases with increasing amount of oxygen vacancies by more than 1 eV. For high oxygen vacancy concentrations, defect bands form inside the band gap that induce optical transitions and p-type conductivity. The resistivity changes by several orders of magnitude as a function of oxidation conditions. Oxygen vacancies do not give rise to ferromagnetic behavior.

  20. Crystal and electronic structure of (N-CH3-2,2'-bipyridinium)(dodecahydro-dicarba-nido-undecaborate)

    International Nuclear Information System (INIS)

    Il'inchik, E.A.; Polyanskaya, T.M.; Volkov, V.V.

    2007-01-01

    The compound (N-CH 3 -2,2'-bipyridinium)(dodecahydro-dicarba-nido-undecaborate) is synthesized, and its structure is determined. The compound is characterized by IR, 11 B, 14 N NMR and X-ray photoelectron spectroscopy methods. Crystallographic data are: C 13 H 23 B 9 N 2 , M=304.62, monoclinic lattice, space group P2 1 /c, a=11.840(4), b=10.051(3), c=15.573(6) A, β=102.43(3) Deg, V=1809.8(10) A 3 , Z=4, d cal =1.118 g/cm 3 , R=0.0607 [ru

  1. Nd4Cu2O7: A copper(I) oxide with a novel cooperatively distorted T' type structure

    International Nuclear Information System (INIS)

    Pederzolli, D.R.; Attfield, J.P.

    1998-01-01

    The crystal structure of Nd 4 Cu 2 O 7 (monoclinic, space group A2/m, a = 8.4493(2) angstrom, b = 3.7591(1) angstrom, C = 12.6006(5) angstrom, β = 109.576(4)degree, Z = 2) prepared by topotactic reduction of the high-T c superconductor parent phase Nd 2 CuO 4 , has been determined by Rietveld fitting of time-of-flight neutron powder diffraction data (R wp = 1.90%). A novel oxygen-vacancy-ordered arrangement of cooperatively distorted Cu 2 O 3 planes containing 2- and 4-coordinate Cu + sites is found

  2. Colorimetric detection of hydrogen peroxide by dioxido-vanadium(V) complex containing hydrazone ligand: synthesis and crystal structure

    Science.gov (United States)

    Kurbah, Sunshine D.; Syiemlieh, Ibanphylla; Lal, Ram A.

    2018-03-01

    Dioxido-vanadium(V) complex has been synthesized in good yield, the complex was characterized by IR, UV-visible and 1H NMR spectroscopy. Single crystal X-ray crystallography techniques were used to assign the structure of the complex. Complex crystallized with monoclinic P21/c space group with cell parameters a (Å) = 39.516(5), b (Å) = 6.2571(11), c (Å) = 17.424(2), α (°) = 90, β (°) = 102.668(12) and γ (°) = 90. The hydrazone ligand is coordinate to metal ion in tridentate fashion through -ONO- donor atoms forming a distorted square pyramidal geometry around the metal ion.

  3. Synthesis, characterization and x-ray crystal structure of a dimethyltin (IV) dichloride complex of 2-acetylpyridine benzophenone azine

    International Nuclear Information System (INIS)

    Mustaffa Shamsuddin; Md Abu Affan; Ramli Atan

    1998-01-01

    Dimethyltin dichloride react with 2-ac ethylpyridine benzophenone azine (apba) in refluxing dry hexane to give (SnMe 2 Cl 2 (apba)) where the azine ligand acts as a bidentate N-N chelating ligand. The complex has been characterized by IR spectroscopy, 1 H and 13 C NMR spectroscopic data and elemental analyses. The crystal structure of the dimethyltin(IV) derivative has also been determined. Crystals are monoclinic with space group P2(1)/n with cell dimensions: a = 10.1819(3) Armstrong, b = 18.3113(5) Armstrong, c = 12.6451(4) Armstrong

  4. The crystal structure of jasrouxite, a Pb-Ag-As-Sb member of the lillianite homologous series

    DEFF Research Database (Denmark)

    Makovicky, Emil; Topa, Dan

    2014-01-01

    contain excess number of Ag sites. Unlike lillianite, the alternating (311)PbS slabs are non-equivalent and each of them has two types of differently occupied diagonal planes of atoms, always present in a 2:1 ratio. This results in triclinic symmetry with only small distortions from monoclinic metrics....... In both slab types lone electron pairs of As and Sb congregate in large micelles with elliptic cross-section. Among lillianite homologues, jasrouxite exhibits hitherto unseen complications of cation ordering, resulting from the presence of two distinct metalloids in the structure, oversubstitution by (Ag...

  5. Integrated experimental and computational methods for structure determination and characterization of a new, highly stable cesium silicotitanate phase, Cs2TiSi6O15 (SNL-A)

    International Nuclear Information System (INIS)

    Nyman D, May; Bonhomme R, Francois; Teter M, David; Maxwell, R.S.; Gu, B.X.; Wang, L.M.; Ewing, R.C.; Nenoff M, Tina

    2000-01-01

    Exploratory hydrothermal synthesis in the system Cs 2 O-SiO 2 -TiO 2 -H 2 O has produced a new polymorph of Cs 2 TiSi 6 O 15 (SNL-A) whose structure was determined using a combination of experimental and theoretical techniques ( 29 Si and 133 Cs NMR, X-ray Rietveld refinement, and Density Functional Theory). SNL-A crystallizes in the monoclinic space-group Cc with unit cell parameters: a = 12.998(2) angstrom, b = 7.5014(3) angstrom, c = 15.156(3) angstrom, η = 105.80(3) degree. The SNL-A framework consists of silicon tetrahedra and titanium octahedra which are linked in 3-, 5-, 6-, 7- and 8-membered rings in three dimensions. SNL-A is distinctive from a previously reported C2/c polymorph of Cs 2 TiSi 6 O 15 by different ring geometries. Similarities and differences between the two structures are discussed. Other characterizations of SNL-A include TGA-DTA, Cs/Si/Ti elemental analyses, and SEM/EDS. Furthermore, the chemical and radiation durability of SNL-A was studied in interest of ceramic waste form applications. These studies show that SNL-A is durable in both radioactive and rigorous chemical environments. Finally, calculated cohesive energies of the two Cs 2 TiSi 6 O 15 polymorphs suggest that the SNL-A phase (synthesized at 200 C) is energetically more favorable than the C2/c polymorph (synthesized at 1,050 C)

  6. Structural motifs of diiodine complexes with amides and thioamides.

    Science.gov (United States)

    Parigoridi, Ioanna-Efpraxia; Corban, Ghada J; Hadjikakou, Sotiris K; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kostakis, George; Psycharis, Vassilis; Raptopoulou, Catherine P; Kubicki, Maciej

    2008-10-14

    The reaction of 2-pyrimidone hydrochloride ([C(4)H(5)N(2)O](+)[Cl](-) or [PMOH(2)](+)[Cl](-)) with diiodine in a dichloromethane-methanol solution resulted in the formation of ([C(4)H(5)N(2)O](+))(2)[I(2)Cl(2)](2-) (1) complex. The compound was characterized by elemental analysis, FT-IR, DTA-TG and conductivity titrations. The crystal structure of 1 was also determined by X-ray diffraction at 294(1) K. Compound 1 is monoclinic, space group P2(1)/n, consisting of two cationic [PMOH(2)](+) species and a [I(2)Cl(2)](2-) counter dianion. The cation is in its keto form. Direct reaction of thiazolidine-2-thione (tzdtH), with diiodine in dichloromethane solution, on the other hand, led to the formation of a crystalline solid which contained two complexes of formulae [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and [(tzdtH)I(2)](2).I(2) (2a) in a ratio of 90 to 10%. Complex 2a was characterized by X-ray analysis at 180(2) K. Compound is monoclinic, space group C2/c and contains two units of [(tzdtH)I(2)] "spoke" structures. Compound 1, as well as the known species iodonium salt [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and the charge transfer (CT) iodine complexes of formulae [(bztzdtH)I(2)] (3) and [(bztzdtH)I(2)].I(2) (4) (bztzdtH = 2-mercaptobenzothiazole) with "spoke" and extended "spoke" structures respectively, were tested for their oxidizing activity towards 3,5-di-tert-butylcatechol to 3,5-di-tert-butyl-o-benzoquinone.

  7. Final disposal of radioactive wastes

    Energy Technology Data Exchange (ETDEWEB)

    Kroebel, R [Kernforschungszentrum Karlsruhe G.m.b.H. (Germany, F.R.). Projekt Wiederaufarbeitung und Abfallbehandlung; Krause, H [Kernforschungszentrum Karlsruhe G.m.b.H. (Germany, F.R.). Abt. zur Behandlung Radioaktiver Abfaelle

    1978-08-01

    This paper discusses the final disposal possibilities for radioactive wastes in the Federal Republic of Germany and the related questions of waste conditioning, storage methods and safety. The programs in progress in neighbouring CEC countries and in the USA are also mentioned briefly. The autors conclude that the existing final disposal possibilities are sufficiently well known and safe, but that they could be improved still further by future development work. The residual hazard potential of radioactive wastes from fuel reprocessing after about 1000 years of storage is lower that of known inorganic core deposits.

  8. Structural systematics of rare earth complexes. III. Structural characterization of lanthanoid (III) picrate hydrates: gadolinium picrate dodecahydrate - an x-ray-induced phase modifications? - and some general aspects of structural chemistry of lanthanoid picrates

    International Nuclear Information System (INIS)

    Harrowfield, J.M.; Weimin, Lu; Brian, W.S.; White, A.H.

    1994-01-01

    In the course of the previous studies (Parts I and II), an unusual result was observed in the case of the structure determination of hydrated gadolinium(III) picrate. Midway through data collection, the monoclinic P2 1 /c phase modification (X-ray-induced?) to a similar cell more nearly resembling that of the La→Pr structure type recorded previously, with no loss of crystal integrity, and with useful data sets being obtained on both forms. Redetermination of the structure with a fresh sample yielded no reproduction of the anomaly. These results are recorded and discussed, together with an overview of the consequences of the data of Parts I-III in relation to those of other literature in the field. 13 refs., 4 tabs., 1 fig

  9. Hydrothermal synthesis, structures and optical properties of A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0)

    Science.gov (United States)

    Liu, Yunsheng; Mei, Dajiang; Xu, Jingli; Wu, Yuandong

    2015-12-01

    New alkali metal zinc selenites, A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0) were prepared through hydrothermal reactions. Li2Zn3(SeO3)4·2H2O (1) crystallizes in the monoclinic space group P21/c with lattice parameters a=8.123(4), b=9.139(4), c=7.938(3) Å, β=112.838(9)°. Na2Zn3(SeO3)4·2H2O (2) crystallizes in the monoclinic space group C2/c with lattice parameters a=15.7940(18), b=6.5744(8), c=14.6787(17) Å, β=107.396(3)°. K2Zn3(SeO3)4 (3) crystallizes in the monoclinic space group C2/c with lattice parameters a=11.3584(12), b=8.6091(9), c=13.6816(14) Å, β=93.456(2)°. The anionic structures are composed of [Zn3O12]18- sheets, chains, and "isolated" units in compound 1, 2, 3, respectively, and trigonal pyramids SeO32-. The compounds were characterized by the solid state UV-vis-NIR diffuse reflectance spectroscopy, infrared spectra and thermogravimetric analysis.

  10. Low-temperature structural phase transition in synthetic libethenite Cu2PO4OH

    International Nuclear Information System (INIS)

    Belik, Alexei A.; Naumov, Pance; Kim, Jungeun; Tsuda, Shunsuke

    2011-01-01

    Low-temperature structural properties of the synthetic mineral libethenite Cu 2 PO 4 OH were investigated by single-crystal X-ray diffraction, synchrotron X-ray powder diffraction, specific heat measurements, and Raman spectroscopy. A second-order structural phase transition from the Pnnm symmetry (a=8.0553(8) A, b=8.3750(9) A, c=5.8818(6) A at 180 K) to the P2 1 /n symmetry (a=8.0545(8) A, b=8.3622(9) A, c=5.8755(6) A, β=90.0012(15) at 120 K) was found at 160 K during cooling. At 120 K, the monoclinic angle is 90.0012(15) from single crystal X-ray data vs 90.083(1) from powder X-ray diffraction data. The P2 1 /n-to-Pnnm transition may be a general feature of the adamite-type compounds, M 2 XO 4 OH. - Graphical Abstract: Fragments of experimental synchrotron X-ray powder diffraction patterns of Cu 2 PO 4 OH between 100 and 280 K. Arrows show additional reflections that appear below 160 K in the monoclinic P2 1 /n phase. Highlights: → A low-temperature phase transition was found in the mineral libethenite Cu 2 PO 4 OH. → No magnetic anomalies and weak specific heat anomalies are detected. → Phase transition is of the second order. → Libethenite may exemplify a general feature of the adamite-type compounds.

  11. Studies on growth, crystal structure and characterization of novel organic nicotinium trifluoroacetate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dhanaraj, P.V. [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Rajesh, N.P., E-mail: rajeshnp@hotmail.com [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Sundar, J. Kalyana; Natarajan, S. [Department of Physics, Madurai Kamaraj University, Madurai 625 021 (India); Vinitha, G. [Department of Physics, Crescent Engineering College, Chennai 600 048 (India)

    2011-09-15

    Highlights: {yields} Good quality crystals of nicotinium trifluoroacetate in monoclinic system were grown for first time. {yields} Nicotinium trifluoroacetate crystal exhibits third order nonlinear optical properties. {yields} The optical spectrum of nicotinium trifluoroacetate crystal reveals the wide transmission in the entire range with cutoff wavelength at 286 nm. {yields} Nicotinium trifluoroacetate is a low dielectric constant material. - Abstract: An organic material, nicotinium trifluoroacetate (NTF) was synthesized and single crystals in monoclinic system were grown from aqueous solution for the first time. Its solubility and metastable zone width were estimated. The crystal structure of NTF was analyzed to reveal the molecular arrangements and the formation of hydrogen bonds in the crystal. High-resolution X-ray diffraction rocking curve measurements were performed to analyze the structural perfection of the grown crystals. Functional groups in NTF were identified by Fourier transform infrared spectral analysis. Thermal behaviour and stability of NTF were studied by thermogravimetric and differential thermal analysis and differential scanning calorimetry. Mechanical and dielectric properties of NTF crystals were analyzed. Optical studies reveal that NTF crystals are transparent in the wavelength range 286-1100 nm. The third order nonlinear optical parameters of NTF were derived by the Z-scan technique.

  12. Synthesis and crystal structure of lithium beryllium deuteride Li2BeD4.

    Science.gov (United States)

    Bulychev, Boris M; Shpanchenko, Roman V; Antipov, Evgeny V; Sheptyakov, Denis V; Bushmeleva, Svetlana N; Balagurov, Anatoly M

    2004-10-04

    Single-phase ternary deuteride Li(2)BeD(4) was synthesized by a high-pressure high-temperature technique from LiD and BeD(2). The crystal structure of Li(2)BeD(4) was solved from X-ray and neutron powder diffraction data. The compound crystallizes in the monoclinic space group P2(1)/c with lattice parameters a = 7.06228(9) A, b = 8.3378(1) A, c = 8.3465(1) A, beta =93.577(1) degrees, and Z = 8. Its structure contains isolated BeD(4) tetrahedra and Li atoms that are located in the structure interstices. Li(2)BeD(4) does not undergo any structural phase transitions at temperatures down to 8 K.

  13. Synthesis and structure of alkaline earth and rare earth metal doped C70

    International Nuclear Information System (INIS)

    Takenobu, Taishi; Iwasa, Yoshihiro; Ito, Takayoshi; Mitani, Tadaoki

    2001-01-01

    We have investigated the structure sequence of alkaline earth (A=Ba, Sr) and rare earth metal (R=Eu) doped C 70 binary system. X-ray diffraction measurements revealed that there exist at least four stable phases at x=3, 4, 6, and 9 in A x C 70 and two stable phases at x=3, and 9 in R x C 70 . Among them, structural models are presented for Ba 4 C 70 , Sr 3 C 70 , and Eu 3 C 70 . Ba 4 C 70 takes an analogous structure to orthorhombic Ba 4 C 60 . Sr 3 C 70 and Eu 3 C 70 have monoclinic cell and their diffraction patterns are quite similar to that of Sm 3 C 70 , which involves a unique C 70 -metal-C 70 dimer structure. Preliminary results of Raman spectroscopy and magnetization measurement suggest the highly reduction state for A 9 C 70 and ferromagnetic interaction for Eu x C 70

  14. A study of new rare-earth metal group-13 chalcohalides. Structures, chemistry, and optical properties

    International Nuclear Information System (INIS)

    Dorhout, P.K.; Van Calcar, P.M.

    1998-01-01

    Full text: Several new quaternary compounds from the rare-earth metal group-13 chalcohalide family have been prepared from alkaline earth halide flux reactions of binary and elemental starting materials. One compound, for example, Ca 2 La 6G a 2 S 1 4 , crystallizes as needles in an hexagonal cell while another, more disordered structure, La 11 Ga 19 Cl 6 S 42 , crystallizes as monoclinic plates. The former is a condensed structure with channels that contain the alkaline earth element while the latter forms a layered structure containing rare-earth halide clusters within interlayer galleries. These compounds are new members of a family of rare-earth metal main-group chalcogenides which show promise as electroluminescent materials. Structural and spectroscopic studies of these and related compounds will be discussed

  15. Structure of Na/sub 2/As/sub 4/O/sub 11/

    Energy Technology Data Exchange (ETDEWEB)

    Driss, A.; Jouini, T.; Omezzine, M.

    1988-05-15

    Disodium tetraarsenate, M/sub r/=521.66, monoclinic, C2/c, a=9.049(3), b=8.287(3), c=11.508(5) A, ..beta..=102.74(4)/sup 0/, V=842(2) A/sup 3/, Z=4, D/sub m/=4.06 (by flotation), D/sub x/=4.11 Mg m/sup -3/, lambda(AgK anti ..cap alpha..)=0.5608 A, ..mu..=8.6 mm/sup -1/, F(000)=968, room temperature, final R=0.046 and ..omega..R=0.048 for 1153 independent reflections. The main feature of this structure is the existence of the first three-dimensional anion (As/sub 4/O/sub 11/)/sub n//sup 2n-/ in the chemistry of the condensed arsenates. It has the lowest O/As ratio (2.75) of the known arsenates showing marked condensation: all the O atoms are shared except one per AsO/sub 4/ tetrahedron. The structural unit is the As/sub 4/O/sub 15/ ring with point symmetry 2, built up from alternate AsO/sub 4/ tetrahedra and AsO/sub 6/ octahedra sharing corners. In addition, the two octahedra share one O atom located on the 2 axis. The As/sub 4/O/sub 15/ ring derives from the known centrosymmetric As/sub 4/O/sub 14/ ring by the cleavage of one As-O-As linkage between the two octahedra of the ring to form two new As-O-As linkages with AsO/sub 4/ tetrahedra connecting two rings, leading to a decrease of the O/As ratio. The As/sub 4/O/sub 15/ rings are further linked by sharing edges of AsO/sub 6/ octahedra to form a three-dimensional framework. This completes the set of the already known arrangements of the As/sub 4/O/sub 14/ ring (isolated units, infinite chains, layers).

  16. Crystal structure, equation of state, and elasticity of hydrous aluminosilicate phase, topaz-OH (Al2SiO4(OH)2) at high pressures

    Science.gov (United States)

    Mookherjee, Mainak; Tsuchiya, Jun; Hariharan, Anant

    2016-02-01

    We examined the equation of state and high-pressure elasticity of the hydrous aluminosilicate mineral topaz-OH (Al2SiO4(OH)2) using first principles simulation. Topaz-OH is a hydrous phase in the Al2O3-SiO2-H2O (ASH) ternary system, which is relevant for the mineral phase relations in the hydrated sedimentary layer of subducting slabs. Based on recent neutron diffraction experiments, it is known that the protons in the topaz-OH exhibit positional disorder with half occupancy over two distinct crystallographic sites. In order to adequately depict the proton environment in the topaz-OH, we examined five crystal structure models with distinct configuration for the protons in topaz-OH. Upon full geometry optimization we find two distinct space group, an orthorhombic Pbnm and a monoclinic P21/c for topaz-OH. The topaz-OH with the monoclinic P21/c space group has a lower energy compared to the orthorhombic Pbmn space group symmetry. The pressure-volume results for the monoclinic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0mon = 348.63 (±0.04) Å3, K0mon = 164.7 (±0.04) GPa, and K0mon = 4.24 (±0.05). The pressure-volume results for the orthorhombic topaz-OH is well represented by a third order Birch-Murnaghan formulation, with V0orth = 352.47 (±0.04) Å3, K0orth = 166.4 (±0.06) GPa, and K0orth = 4.03 (±0.04). While the bulk moduli are very similar for both the monoclinic and orthorhombic topaz-OH, the shear elastic constants and the shear moduli are very sensitive to the position of the proton, orientation of the O-H dipole, and the space group symmetry. The S-wave anisotropy for the orthorhombic and monoclinic topaz-OH are also quite distinct. In the hydrated sedimentary layer of subducting slabs, transformation of a mineral assemblage consisting of coesite (SiO2) and diaspore (AlOOH) to topaz-OH (Al2SiO4(OH)2) is likely to be accompanied by an increase in density, compressional velocity, and shear wave velocity. However

  17. Bisphenol A; Final Test Rule

    Science.gov (United States)

    EPA is issuing a final rule, under section 4 of the Toxic Substances Control Act (TSCA) requiring manufacturers and processors of bisphenol A, hereinafter BPA, (4.4’-isopropylidenediphenol, CAS No. 80-05—7) to conduct a 90-day inhalation study.

  18. MINIMARS conceptual design: Final report

    International Nuclear Information System (INIS)

    Lee, J.D.

    1986-09-01

    This volume contains the following sections: (1) fueling systems; (2) blanket; (3) alternative blanket concepts; (4) halo scraper/direct converter system study and final conceptual design; (5) heat-transport and power-conversion systems; (6) tritium systems; (7) minimars air detritiation system; (8) appropriate radiological safety design criteria; and (9) cost estimate

  19. SLC Final Performance and Lessons

    International Nuclear Information System (INIS)

    Phinney, Nan

    2000-01-01

    The Stanford Linear Collider (SLC) was the first prototype of a new type of accelerator, the electron-positron linear collider. Many years of dedicated effort were required to understand the physics of this new technology and to develop the techniques for maximizing performance. Key issues were emittance dilution, stability, final beam optimization and background control. Precision, non-invasive diagnostics were required to measure and monitor the beams throughout the machine. Beam-based feedback systems were needed to stabilize energy, trajectory, intensity and the final beam size at the interaction point. variety of new tuning techniques were developed to correct for residual optical or alignment errors. The final focus system underwent a series of refinements in order to deliver sub-micron size beams. It also took many iterations to understand the sources of backgrounds and develop the methods to control them. The benefit from this accumulated experience was seen in the performance of the SLC during its final run in 1997-98. The luminosity increased by a factor of three to 3*10 30 and the 350,000 Z data sample delivered was nearly double that from all previous runs combined

  20. Final storage of radioactive waste

    International Nuclear Information System (INIS)

    Ziehm, Cornelia

    2015-01-01

    As explained in the present article, operators of nuclear power plants are responsible for the safe final disposal of the radioactive wastes they produce on the strength of the polluter pays principle. To shift the burden of responsibility for safe disposal to society as a whole would violate this principle and is therefore not possible. The polluter pays principle follows from more general principles of the fair distribution of benefits and burdens. Instances of its implementation are to be found in the national Atomic Energy Law as well as in the European Radioactive Waste and Spent Fuel Management Directive. The polluters in this case are in particular responsible for financing the installation and operation of final disposal sites. The reserves accumulated so far for the decommissioning and dismantling of nuclear power plants and disposal of radioactive wastes, including the installation and operation of final disposal sites, should be transferred to a public-law fund. This fund should be supplemented by the polluters to cover further foreseeable costs not covered by the reserves accumulated so far, including a realistic cost increase factor, appropriate risk reserves as well as the costs of the site selection procedure and a share in the costs for the safe closure of the final disposal sites of Morsleben and Asse II. This would merely be implementing in the sphere of atomic law that has long been standard practice in other areas of environmental law involving environmental hazards.