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Simulation of structural phase transitions by metadynamics

R. Martonak、A. Laio、M. Bernasconi 等 6 位作者2004-11-22arXiv

We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous schemes are emphasized. The relevance of the new method for the problem of cry…

Materials Sciencecond-mat.stat-mech

Quantized Failure Criteria and Indirect Observation for Predicting the Nanoscale Strength of Materials: The Example of the Ultra Nano Crystalline Diamond

Nicola M. Pugno2004-11-22arXiv

In this paper theoretical and statistical/experimental criteria for determining the nanoscale strength of materials are proposed. In particular, quantized criteria in fracture mechanics, dynamic fracture mechanics and fatigue, as well as an experimental indirect observation of the nanoscale strength, are proposed. The…

Materials Science

Metal-to-glass ratio and the Magneto-Impedance of glass-covered CoFeBSi microwires at high frequencies

R. Valenzuela、A. Fessant、J. Gieraltowski 等 4 位作者2004-11-22arXiv

High frequency [1-500 MHz] measurements of the Magneto-Impedance (MI) of glass-covered Co$_{69.4}$Fe$_{3.7}$B$_{15.9}$Si$_{11}$ microwires are carried out with various metal-to-wire diameter ratios. A twin-peak, anhysteretic behaviour is observed as a function of magnetic field. A maximum in $ΔZ/Z$ appears at differen…

Materials Science

PES and XAS Study on Electronic Structures of Multiferroic RMnO$_3$ (R=Y, Er)

J. -S. Kang、S. W. Han、J. -G. Park 等 10 位作者2004-11-22arXiv

Electronic structures of multiferroic RMnO$_3$ (R=Y, Er) have been investigated by employing photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). We have found that Mn ions in RMnO$_3$ are in the trivalent high-spin state with the total spin of S=2. The occupied Mn ($d_{xz} - d_{yz}$) states lie d…

Strongly Correlated ElectronsMaterials Science

Multiple quantum dynamics in a system of dipole-coupling spins in solid

G. B. Furman、S. D. Goren、V. M. Meerovich 等 5 位作者2004-11-22arXiv

A perturbation method deals with dipolar coupling spins in solids is presented. As examples of the application the method, the multile-quantum coherence dynamics in clusters of a linear chain of four nuclear spins and a ring of six spins coupled by dipole-dipole interaction are considered. The calculated 0Q- and 2Q in…

cond-mat.otherMaterials Science

Modeling electric field sensitive scanning probe measurements for a tip of arbitrary shape

I. Kuljanishvili、Subhasish Chakraborty、I . J. Maasilta 等 5 位作者2004-11-22arXiv

We present a numerical method to model electric field sensitive scanning probe microscopy measurements which allows for a tip of arbtrary shape and invokes image charges to exactly account for a sample dielectric overlayer. The method is applied to calculate the spatial resolution of a subsurface charge accumulation i…

Materials ScienceMesoscale and Nanoscale Physics

Nucleation and growth of deformation twins in nanocrystalline aluminum

Yuntian Zhu、Xiaozhou Liao、S. Srinivasan 等 7 位作者2004-11-22Applied Physics Letters

Deformation twins (DTs) in nanocrystalline (nc) Al were both predicted by atomic simulations, and observed experimentally. However, despite encouraging preliminary results, their formation mechanism remains poorly understood. Here we present an analytical model, based on classical dislocation theory, to explain the nu…

Microstructure and mechanical propertiesAluminum Alloys Composites PropertiesAluminum Alloy Microstructure Properties

Structural properties and bandgap bowing of ZnO1−xSx thin films deposited by reactive sputtering

Bertrand Meyer、A. Polity、B. Farangis 等 7 位作者2004-11-22Applied Physics Letters

A series of ZnO1−xSx films with 0⩽x⩽1.0 was deposited by radio-frequency reactive sputtering on different substrates. The structural characterization by x-ray diffraction measurements revealed that the films have wurtzite symmetry and correlated investigations of the layer composition by photoelectron spectroscopy sho…

Perovskite Materials and ApplicationsZnO doping and propertiesQuantum Dots Synthesis And Properties

In vitro degradation behavior of electrospun polyglycolide, polylactide, and poly(lactide‐ co ‐glycolide)

Young You、Byung‐Moo Min、Seung Jin Lee 等 5 位作者2004-11-22Journal of Applied Polymer Science

Abstract The electrospinning of polyglycolide (PGA), poly( L ‐lactide) (PLA), and poly(lactide‐ co ‐glycolide) (PLGA; L ‐lactide/glycolide = 50/50) was performed with chloroform or 1,1,1,3,3,3‐hexafluoro‐2‐propanol (HFIP) as a spinning solvent to fabricate their nanofiber matrices. The morphology of the electrospun PG…

biodegradable polymer synthesis and propertiesElectrospun Nanofibers in Biomedical ApplicationsAdvanced Sensor and Energy Harvesting Materials

Weakly Ferromagnetic Ordered Mesoporous Co3O4 Synthesized by Nanocasting from Vinyl‐Functionalized Cubic Ia3d Mesoporous Silica

Yang Wang、C.‐M. Yang、Wolfgang Schmidt 等 6 位作者2004-11-22OpenAlex

Ordered, mesoporous cobalt oxide was synthesized via a nanocasting pathway from organically modified large-pore Ia3d silica. A replica structure could be obtained, which shows weak magnetic ordering at low temperatures due to the small size of the individual Co3O4 domains forming the mesostructure.

Mesoporous Materials and CatalysisSupercapacitor Materials and FabricationCatalytic Processes in Materials Science

Strain hardening and large tensile elongation in ultrahigh-strength nano-twinned copper

E. Ma、Y. M. Wang、Qiuhong Lu 等 6 位作者2004-11-22OpenAlex

A high density of growth twins in pure Cu imparts high yield strength while preserving the capacity for efficient dislocation storage, leading to high strain hardening rates at high flow stresses, especially at 77K. Uniform tensile deformation is stabilized to large plastic strains, resulting in an ultrahigh tensile s…

Aluminum Alloys Composites PropertiesAdvanced materials and compositesMicrostructure and mechanical properties

Fabrication and electrical characteristics of high-performance ZnO nanorod field-effect transistors

Won Il Park、Jin Seok Kim、Gyu‐Chul Yi 等 5 位作者2004-11-22OpenAlex

We report on fabrication and electrical characteristics of high-mobility field-effect transistors (FETs) using ZnO nanorods. For FET fabrications, single-crystal ZnO nanorods were prepared using catalyst-free metalorganic vapor phase epitaxy. Although typical ZnO nanorod FETs exhibited good electrical characteristics,…

Nanowire Synthesis and ApplicationsZnO doping and propertiesGa2O3 and related materials

An Approach to Quantify the Technical Benefits of Distributed Generation

Pathomthat Chiradeja、R. Ramakumar2004-11-22OpenAlex

Recent changes in the electric utility infrastructure have created opportunities for many technological innovations, including the employment of distributed generation (DG) to achieve a variety of benefits. After a brief discussion of the benefits, this paper proposes a general approach and a set of indices to assess…

Advancements in Solid Oxide Fuel CellsSmart Grid Energy ManagementThermal Analysis in Power Transmission

Synthesis, structure and magnetic properties of a Pr(III) complex with chelating nitronyl nitroxide radicals

Dong‐Jiao Li、Dong‐Zhao Gao、Dai‐Zheng Liao 等 5 位作者2004-11-20Journal of Coordination Chemistry

The synthesis and structure of Pr(III) complex with chelating nitronyl nitroxide radicals of formula [Pr(III)(NIT2Py)2(NO3)3] (NIT2Py = 2-(2′-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) is reported. Pr(III) is ten-coordinate with three bidentate nitrate anions and two radicals. The radical behaves as a bid…

Lanthanide and Transition Metal ComplexesMagnetism in coordination complexesElectron Spin Resonance Studies

Electrochemistry on Alternate Structures of Gold Nanoparticles and Ferrocene-Tethered Polyamidoamine Dendrimers

Jung Don Suk2004-11-20Bulletin of the Korean Chemical Society

Self-assembled systems with polyamidoamine (PAMAM) dendrimers combined with gold nanoparticles have been widely studied because of their potential applications in molecular electronics, catalyst carriers, chemical sensors, and biomedical devices. In our work, gold nanoparticle monolayers and multilayers with pure and…

Molecular Junctions and NanostructuresAdvanced biosensing and bioanalysis techniquesDendrimers and Hyperbranched Polymers

Structural and functional analysis of the gpsA gene product of Archaeoglobus fulgidus: A glycerol‐3‐phosphate dehydrogenase with an unusual NADP+ preference

Shin‐ichi Sakasegawa、Christoph H. Hagemeier、Rudolf K. Thauer 等 5 位作者2004-11-20Protein Science

NAD(+)-dependent glycerol-3-phosphate dehydrogenase (G3PDH) is generally absent in archaea, because archaea, unlike eukaryotes and eubacteria, utilize glycerol-1-phosphate instead of glycerol-3-phosphate for the biosynthesis of membrane lipids. Surprisingly, the genome of the hyperthermophilic archaeon Archaeoglobus f…

Protein Structure and DynamicsEnzyme Structure and FunctionAdvanced Proteomics Techniques and Applications

Matched Random Ionomers: Carboxylate vs Sulfonate

Neena K. Tierney、Scott T. Trzaska、Richard A. Register2004-11-20Macromolecules

ADVERTISEMENT RETURN TO ISSUEPREVNoteNEXTMatched Random Ionomers: Carboxylate vs SulfonateNeena K. Tierney, Scott T. Trzaska, and Richard A. RegisterView Author Information Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544 Cite this: Macromolecules 2004, 37, 26, 10205–10207Publicati…

Polymer crystallization and propertiesSurfactants and Colloidal SystemsElectrostatics and Colloid Interactions

Residual resistivity of diluted III–V magnetic semiconductors

I. Turek、J. Kudrnovský、V. Drchal 等 4 位作者2004-11-20Journal of Physics Condensed Matter

The electronic structure and residual resistivity of diluted (Ga, Mn)As magnetic semiconductors are calculated from first principles using the linear muffin-tin orbital method, the coherent potential approximation, and the Kubo–Greenwood linear response theory. Particular attention is paid to the role of native compen…

Electronic and Structural Properties of OxidesMagnetic and transport properties of perovskites and related materialsZnO doping and properties

Structural and optical properties of hydrogenated amorphous silicon carbide films by helicon wave plasma-enhanced chemical vapour deposition

Wei Yu、Wanbing Lu、Han Li 等 4 位作者2004-11-20Journal of Physics D Applied Physics

Hydrogenated amorphous silicon carbide (a-Si 1− x C x : H) films with different carbon concentrations have been deposited using the helicon wave plasma-enhanced chemical vapour deposition technique under the condition of strong hydrogen dilution. The a-Si 1− x C x :H films with carbon content x up to 0.64 have been de…

Thin-Film Transistor TechnologiesSilicon Nanostructures and PhotoluminescenceDiamond and Carbon-based Materials Research

Synthesis, Characterization, and Enzymatic Degradation of Copolymers Prepared from ε-Caprolactone and β-Butyrolactone

Suming Li、Michael Pignol、Francis Gasc 等 4 位作者2004-11-20Macromolecules

A series of copolymers was prepared by ring-opening polymerization of ε-caprolactone and ( R, S )-β-butyrolactone using zinc lactate as catalyst. The resulting PCL/PBL copolymers were characterized by various analytical techniques such as NMR, SEC, DSC, and X-ray diffraction. The CL/BL ratio was higher in the copolyme…

Polymer crystallization and propertiesMicroplastics and Plastic Pollutionbiodegradable polymer synthesis and properties