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The derivation of non-merohedral twin laws during refinement by analysis of poorly fitting intensity data and the refinement of non-merohedrally twinned crystal structures in the programCRYSTALS

Richard I. Cooper、Robert O. Gould、Simon Parsons 等 4 位作者2002-03-22Journal of Applied Crystallography

Although non-merohedrally twinned crystal structures can normally be solved without difficulty, problems usually arise during refinement. Careful analysis of poorly fitting data reveals that they belong predominantly to certain distinct zones in which | F o | 2 is systematically larger than | F c | 2 . In the computer…

Crystal Structures and PropertiesSolid-state spectroscopy and crystallographyX-ray Diffraction in Crystallography

Molecular dynamics calculation of the ideal thermal conductivity of single-crystal α- andβ−Si3N4

Naoto Hirosaki、Shigenobu Ogata、Cenk Kocer 等 5 位作者2002-03-22Physical review. B, Condensed matter

The molecular dynamics method was used to simulate energy transport in \ensuremath{\alpha}- and $\ensuremath{\beta}\ensuremath{-}{\mathrm{Si}}_{3}{\mathrm{N}}_{4}$ single crystals. The simulation data, in conjunction with the Green-Kubo formulation, was used to calculate the thermal conductivity of the single crystals…

Advanced ceramic materials synthesisGlass properties and applicationsThermal properties of materials

Contact of Viscoelastic Spheres

Thomas Schwager、Thorsten Poeschel2002-03-22arXiv

In a recent paper an implicit equation for contacting viscoelastic spheres was derived (Brilliantov et al. PRE 53, 5382 (1996)). Integrating this equation it can be shown that the coefficient of normal restitution depends on the impact velocity as 1-ε\sim g^{1/5}.

Materials Sciencecond-mat.stat-mech

Calculation of the incremental stress-strain relation of a polygonal packing

F. Alonso-Marroquin、H. J. Herrmann2002-03-22arXiv

The constitutive relation of the quasi-static deformation on two dimensional packed samples of polygons is calculated using molecular dynamic simulations. The stress values at which the system remains stable are bounded by a failure surface, that shows a power law dependence on the pressure. Below the failure surface,…

Materials Science

Duality between existence condition and construction procedure for interface states in a class of narrow-gap heterostructures

B. D. Kandilarov、V. Detcheva2002-03-22arXiv

The problem for interface solutions in the quantum theory of heterostructures comprising narrow-gap semiconductors is reformulated in the language of commutative diagrams. By this way the theory of interface states in such heterostructures is naturally factorized in the two subproblems: (i) Criterion for the existence…

Materials Science

An approach to rapid protein crystallization using nanodroplets

Bernard D. Santarsiero、D.T. Yegian、C.-C. Lee 等 15 位作者2002-03-22Journal of Applied Crystallography

An approach that enables up to a two order of magnitude reduction in the amount of protein required and a tenfold reduction in the amount of time required for vapor-diffusion protein crystallization is reported. A prototype high-throughput automated system was used for the production of diffraction-quality crystals fo…

Protein Structure and DynamicsMass Spectrometry Techniques and ApplicationsEnzyme Structure and Function

The emission spectrum and the radiative lifetime of Eu3+ in luminescent lanthanide complexes

Martinus H. V. Werts、Ronald T. F. Jukes、Jan W. Verhoeven2002-03-22OpenAlex

Although luminescent complexes of lanthanide ions and organic ligands have been studied intensively, relatively little attention has been paid to the natural (or ‘radiative’) lifetime of the lanthanide centered luminescent state in these systems. Here, the applicability of the well-known Judd–Ofelt theory to the emiss…

Luminescence Properties of Advanced MaterialsPhotochemistry and Electron Transfer StudiesLanthanide and Transition Metal Complexes

Fabrication and evaluation of LaCrO3 thin film heaters

S. Hayashi、Satoshi Sofue、Shinzo Yoshikado2002-03-21Electrical Engineering in Japan

Abstract Lanthanum chromium oxide (LaCrO 3 ) has excellent high‐temperature properties. LaCrO 3 doped with alkaline earth metals also has high electric conductivity. The purpose of this study is to fabricate thin film heaters using LaCrO 3 doped with Ca by RF magnetron sputtering method. The crystal structure of thin…

Advancements in Solid Oxide Fuel CellsHigh-Temperature Coating BehaviorsThermal Expansion and Ionic Conductivity

Low-dimensional compounds containing cyano groups. I.catena-Poly[[[dicyanoargentato(I)-κN]bis(4-methylpyridine-κN)copper(II)]-μ-dicyanoargentato(I)-κ2N:N′]

Ľubica Triščíková、Ivan Potočňák、Christoph Wagner2002-03-21Acta Crystallographica Section C Crystal Structure Communications

The structure of the title compound, [Cu(C(6)H(7)N)(2)(Ag(CN)(2)(2)](n), is made up of neutral zigzag chains of [-NC-Ag-CN-Cu(4-Mepy)(2)(Ag(CN)(2))-NC-Ag-CN-] (4-Mepy is 4-methylpyridine). Neighbouring chains are linked by weak argentophilic interactions, with Ag.Ag distances of 3.2322 (12) A. The Cu atom, which lies…

Metal complexes synthesis and propertiesCrystal structures of chemical compoundsMagnetism in coordination complexes

The effects of paramagnetic contrast agents on metabolite protons in aqueous solution.

Philip S. Murphy、Martin O. Leach、Ian J. Rowland2002-03-21PubMed

The longitudinal (R1) and transverse (R2) relaxivities of the clinically used contrast agents Gd(DTPA)2-, Gd(DOTA)- and Gd(DTPA-BMA) have been determined in mixed aqueous metabolite solutions for choline, creatine and N-acetylaspartate. Measurements were performed at 1.5 T using a STEAM sequence on 25 mM metabolite so…

Advanced MRI Techniques and ApplicationsLanthanide and Transition Metal ComplexesBiochemical effects in animals

Summary of ISO/TC 201 Standard: VI ISO 14706:2000— Surface chemical analysis — Determination of surface elemental contamination on silicon wafers by total reflection x‐ray fluorescence (TXRF) spectroscopy

Yohichi Gohshi2002-03-21Surface and Interface Analysis

Abstract This International Standard specifies a total reflection x‐ray fluorescence (TXRF) method for the measurement of the atomic surface density of elemental contamination on chemomechanically polished or epitaxial silicon wafer surfaces. This method is applicable to elements with atomic number from 16 (S) to 92 (…

X-ray Spectroscopy and Fluorescence AnalysisElectron and X-Ray Spectroscopy TechniquesX-ray Diffraction in Crystallography

Trace map and eigenstates of a Thue-Morse chain in a general model

Shengfeng Cheng、Guojun Jin2002-03-21Physical review. B, Condensed matter

By the standard method proposed by Kolar and Nori [Phys. Rev. B 42, 1062 (1990)], a rigorous eight-dimensional (8D) trace map for a general model of Thue-Morse (TM) sequences is obtained. Using this trace map, the characteristics of electronic eigenstates in TM lattices are explored in a very broad way. Simultaneously…

Theoretical and Computational PhysicsCrystallography and molecular interactionsQuasicrystal Structures and Properties

Role of Rare Earth Ion in Spin Glass Behavior for R0.7Sr1.3MnO4

Chang Seop Hong、Wan Seop Kim、Eun Ok 等 5 位作者2002-03-21Chemistry of Materials

Magnetic and structural properties for melt-grown single crystals of monolayered manganites R 0.7 Sr 1.3 MnO 4 (R = La, Pr, and Nd), possessing the K 2 NiF 4 type structure, have been investigated. On the bases of magnetization, neutron powder diffraction, and relaxation measurements, it is revealed that all the three…

Magnetic and transport properties of perovskites and related materialsMultiferroics and related materialsAdvanced Condensed Matter Physics

Electrical transport and magnetic properties ofLa0.5Ca0.5MnO3−ywith varying oxygen content

Yonggang Zhao、W. Cai、Jun Zhao 等 13 位作者2002-03-21Physical review. B, Condensed matter

We report the tuning of oxygen content of ${\mathrm{La}}_{0.5}{\mathrm{Ca}}_{0.5}{\mathrm{MnO}}_{3\ensuremath{-}y}$ and its effect on electrical transport and magnetic properties. A small reduction of oxygen content leads to a decrease in sample resistivity, which is more dramatic at low temperatures. No significant c…

Magnetic and transport properties of perovskites and related materialsRare-earth and actinide compoundsAdvanced Condensed Matter Physics

A Liquid MOCVD Precursor for Thin Films of CdO

Antonino Gulino、Paolo Dapporto、Patrizia Rossi 等 4 位作者2002-03-21Chemistry of Materials

The ability to obtain highly oriented, transparent, and conducting thin films of CdO, onto silica substrates, is demonstrated by using a novel, low-melting, MOCVD precursor. The observed film properties are interpreted on the basis of nonstoichiometric composition of CdO.

ZnO doping and propertiesSemiconductor materials and devicesCopper-based nanomaterials and applications

Pb3F5NO3, a Cationic Layered Material for Anion-Exchange

Dat T. Tran、Peter Y. Zavalij、Scott R. J. Oliver2002-03-21Journal of the American Chemical Society

Our research involves the development of new cationic materials for anion-based applications. We report the solvothermal synthesis and characterization of Pb(3)F(5)NO(3), a new layered lead fluoride material that, unlike the majority of layered and open-framework materials, is cationic in charge. The structure consist…

Layered Double Hydroxides Synthesis and ApplicationsInorganic Chemistry and MaterialsInorganic Fluorides and Related Compounds

Improved photochromism of WO3 thin films by addition of Au nanoparticles

Tao He、Ying Ma、Yaan Cao 等 5 位作者2002-03-21Physical Chemistry Chemical Physics

A WO3/Au composite thin film is prepared by depositing gold nanoparticles onto the surface of a vacuum-evaporated WO3 thin film through a spin-coating technique. It is found that the photochromism of the WO3 thin films are enhanced greatly after the modification with Au nanoparticles. The enhancement effect is explain…

Gas Sensing Nanomaterials and SensorsAdvanced Memory and Neural ComputingTransition Metal Oxide Nanomaterials

Fluorination of Arc-Produced Carbon Material Containing Multiwall Nanotubes

N. F. Yudanov、A. V. Okotrub、Yu. V. Shubin 等 7 位作者2002-03-21Chemistry of Materials

The fluorination of arc-produced carbon material, which contained multiwall carbon nanotubes, was performed at room temperature by using a gaseous mixture of BrF 3 and Br 2 . The elemental composition of the sample was determined by X-ray photoelectron spectroscopy to be CF 0.3 Br 0.02, while graphite is fluorinated u…

Carbon Nanotubes in CompositesGraphene research and applicationsFiber-reinforced polymer composites

FTIR Spectroscopic Characterization of NOxSpecies Adsorbed on ZrO2and ZrO2−SO42-

Margarita Kantcheva、E. Z. Ciftlikli2002-03-21The Journal of Physical Chemistry B

The nature of the NO x species produced during the adsorption of NO at room temperature and during its coadsorption with oxygen on pure and sulfated zirconia has been investigated by means of in situ FTIR spectroscopy. The adsorption of NO on both samples occurs through disproportionation leading to the formation of n…

Catalytic Processes in Materials ScienceGas Sensing Nanomaterials and SensorsIndustrial Gas Emission Control

Computational studies of grain boundaries in covalent materials

Masanori Kohyama2002-03-21Modelling and Simulation in Materials Science and Engineering

Cu Megan J McCarthy and Timothy J Rupert - Metastable grain boundaries: the roles of structural and chemical disorders in their energetics, non-equilibrium kinetic evolution, and mechanical behaviors Miao He, Yuchu Wang and Yue Fan - Molecular knots in biology and chemistry Nicole C H Lim and Sophie E Jackson -

Advanced Thermoelectric Materials and DevicesCopper-based nanomaterials and applicationsElectronic and Structural Properties of Oxides