Materials Literature
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A many-body theory approach to the calculation of gamma spectra of positron annihilation on many-electron atoms is developed. We evaluate the first-order correlation correction to the annihilation vertex and perform numerical calculations for the noble gas atoms. Extrapolation with respect to the maximal orbital momen…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon dispersion and phonon density of states, both at ambient and high pressures, s…
The phases of ceria–zirconia nanoparticles observed in air are studied as a function of particle size and composition by X‐ray diffraction, transmission electron microscopy, and Raman spectroscopy. The emergence of two tetragonal phases t ″ and t monotonically moves toward higher zirconia concentrations with decreasin…
Abstract Summary: As proposed earlier (Macromol. Rapid Commun., 2004 , 25 , 733) the K g and U * parameters of the Hoffman‐Lauritzen theory can be derived from isoconversional analysis of DSC data on melt crystallization. In this study, the analysis is extended to include both melt and glass crystallization data. The…
We discuss the effects of local structure on the electrical transport and magnetic properties of La(0.67)Ca(0.33)Mn(1-x)Ti(x)O(3) system.Based on the intercomparison of the structure, transport and magnetic properties of the Mn site substituted La(0.67)Ca(0.33)MnO(3) with isovalent diamagnetic and paramagnetic ions, w…
First-principles calculations reveal that the adsorption of representative first-row atoms with different electronegativity, such as lithium (Li), carbon (C) and fluorine (F), on zigzag single-walled boron nitride nanotubes (BNNTs) exhibits surprising selectivity. The adsorption energy and adsorption site are dependen…
Monodispersed magnetite (Fe3O4) nanoparticles were synthesized. Transmission electron microscopy study shows that the nanoparticles are in the shape of Wagner-Seitz crystals. The magnetite nanoparticles self-assemble into body-centered cubic superlattice, in which the nanoparticles have the same crystallographic orien…
The role of irradiation induced defects and temperature in the conducting properties of single-walled (10, 10) carbon nanotubes has been analyzed by means of a first-principles approach. We find that divacancies modify strongly the energy dependence of the differential conductance, reducing also the number of contribu…
In this work we consider the role of aperiodic order in different domains of science and technology from an interdisciplinary approach. To start with, we introduce some general classification schemes for aperiodic arrangements of matter. Afterwards, we review the main physical properties and possible applications of q…
Isothermal and constant‐grain‐size sintering have been carried out to full density in Y 2 O 3 with and without dopants, at as low as 40% of the homologous temperature. The normalized densification rate follows Herring's scaling law with a universal geometric factor that depends only on density. The frozen grain struct…
Carbon nanotubes are one of the most intensively explored nanostructured materials. In particular, carbon nanotubes are unique and ideal templates onto which to immobilize nanoparticles allowing the construction of designed nanoarchitectures that are extremely attractive as supports for heterogeneous catalysts, for us…
We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)7](3-) and Re(CN)7(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit interaction by about 0.3 eV. The calculated molecular electronegativities chi indicate that the open-…
Silica-coated gold (Au) nanoparticles were prepared and their morphological and X-ray absorption properties were investigated. These core-shell type nanoparticles are very stable in aqueous media and may be suitable for an X-ray contrast agent in biological systems. Transmission electron micrographs confirmed well-sep…
Addition of He to a high CH4 content (10.7 vol%) H2/CH4/N2 feedgas mixture for microwave plasma chemical vapor deposition produced hard (58-72 GPa), ultra-smooth nanostructured diamond films on Ti-6AI-4V alloy substrates. Upon increase in He content up to 71 vol%, root mean squared (RMS) surface roughness of the film…
Aluminum Nitride (AIN) nanoparticles were synthesized using a Reactive Gas Condensation (RGC) technique in which a mixture of ammonia (NH3) and nitrogen (N2) gases were used for the nitridation of aluminum. NH3 served as the reactive gas, while N2 served as both a carrier gas and the inert source for particle condensa…
The influence of a double bond in the middle of an otherwise flexible hydrocarbon chain on the melting of such assemblies has been investigated by comparing the melting behavior of zinc stearate and zinc oleate. By monitoring features in the infrared spectra that are characteristic of the global conformation of the hy…
We report on a high energy resolution X-ray photoelectron spectroscopy plus supersonic molecular beam investigation of O/Ag(210). Two components are detected in the O1s spectra upon O2 adsorption, at binding energies EB=527.7 and 529.6 eV. The former peak persists up to 470 K, while the latter one decreases abruptly a…
2-(2-Hydroxyphenyl)benzoxazole (HPB) was employed as organic ligand and the corresponding zinc complexes (Zn(HPB)2 and Zn(HPB)q) were synthesized. And their EL properties were characterized. The structures of zinc complexes were determined with FT-NMR, FT-IR, UV-Vis, and XPS. The thermal stability showed up to about 3…
Cyanate ester (PT-15, Lonza Corp.) composites containing the blended polyhedral oligomeric silsesquioxane (POSS), TriSilanolPhenyl-POSS (C 42 H 38 O 12 Si 7 ), were prepared containing PT-15/POSS 99/1, 97/3, 95/5, 90/10, and 85/15 w/w ratios. The composites were characterized by FT-TR, X-ray diffraction (XRD), small-a…
We investigate the role of quantum effects (e.g. zero-point energy fluctuations) in the physics of nanotube- and nanowire-based electromechanical sensors as discussed in a recent article [Postma et al., Appl. Phys. Lett. 86, 223105 (2005)]. Employing the quantum fluctuation-dissipation theorem we find that these effec…