Materials Literature
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A theoretical description is proposed of the kinetics of overall crystallization when the appearance of the stable crystalline (SC) phase is preceded by the formation of a metastable phase. A general formula is derived for the fraction αs of volume of the SC phase crystallized at time t. This formula is used for obtai…
We present an ab initio procedure for the construction of pseudopotentials accommodated to a crystal environment under study, which takes into account the response of the core charge density to the valence electrons of an atom in a bond. Within pseudopotential methodology, core electrons are treated differently from v…
We have investigated the characteristics of the charge carriers of the double-layered manganites, ${\mathrm{La}}_{2\ensuremath{-}2x}{\mathrm{Sr}}_{1+2x}{\mathrm{Mn}}_{2}{\mathrm{O}}_{7}(x=0.35,$ 0.40), using polarized O $1s$ x-ray absorption spectroscopy. When the system undergoes the insulator to metal transition, th…
We study the “prepeak” appearing in the static structure factor of the molecular glass-former m-toluidine by means of neutron scattering experiments and Monte Carlo simulations. The occurrence of this prepeak is interpreted as resulting from spatial organization of the molecules that goes beyond the usual short range…
Composites of polyaniline (PANI) with both conducting and ferromagnetic feature were synthesized by an improved method proposed by the authors. The electrical and ferromagnetic properties of the composites were measured as a function of the concentration of KOH solution used during polymerization. The conductivity of…
Pure ground tungsten trioxide WO3 and (1−x)WO3−y⋅xReO2 mixtures were studied by x-ray absorption spectroscopy, x-ray powder diffraction and Raman spectroscopy in comparison with hydrogen bronzes HxWO3 and hydrogenated calcium tungstate CaWO4:H. It was found that a grinding of pure WO3 leads to a decrease of the crysta…
A study of the magnetic properties of several (Gd1−xErx)NiAl alloys (where x=0, 0.30, 0.40, 0.46, 0.50, 0.55, 0.60, 0.80, and 1.00) was undertaken using both ac and dc magnetic and heat capacity measurements in an attempt to understand the table-like magnetocaloric effect previously observed in (Gd0.54Er0.46)NiAl. Res…
The Rehr-Albers (RA) separable Green's-function formalism, which is based on an expansion series, has been successful in speeding up multiple-scattering cluster calculations for photoelectron diffraction simulations, particularly in its second-order version. The performance of this formalism is explored here in terms…
Cavitation erosion is an especially destructive and complex phenomenon. In order to understand its basic mechanism, the dynamics of laser-induced vapor bubbles have been investigated. Special experimental devices have been used to record ultrafast visualizations and pressure measurements. From these measurements, the…
We report time-resolved studies of image-potential states on Cu(100) and Ag(100). Femtosecond ultraviolet-pump and infrared-probe techniques combined with two-photon photoemission have been used to measure relaxation dynamics of $n=1,$ 2, and 3 image-potential states. We found the lifetimes of these states on Cu(100)…
In this paper, the Raman spectrum of Ti3SiC2 is reported and compared with that of TiC0.67. All the TiC0.67 first order Raman disorder-induced modes are active, but shifted, in Ti3SiC2. Two additional peaks at 150 and 372 cm−1 are observed in Ti3SiC2. The former is ascribed to a shear mode between the Si and Ti planes…
We calculate the structural and electronic properties of an ordered ``bundle'' of (10,10) carbon nanotubes. Our results indicate that intertube coupling causes an additional band dispersion of $\ensuremath{\lesssim}0.2 \mathrm{eV}$ and opens up a pseudogap of the same magnitude at ${E}_{F}.$ Soft librations at $\ensur…
A series of randomly nitrogen-substituted carbon clusters in graphitelike structures, containing up to 96 carbon atoms, is theoretically investigated through semiemipirical pseudopotential techniques. The evolution of conformation and electronic structure is obtained as a function of nitrogen content. Results from sem…
Polymerlike hydrogenated amorphous carbon $(a\ensuremath{-}\mathrm{C}:\mathrm{H})$ films have been deposited by plasma CVD at low temperature and low pressure. Vibrational properties have been investigated by in situ infrared ellipsometry as a function of film thickness. Hydrogen distribution within the films has been…
Cu metallization for sub-0.25 μm interconnects marks not only a change in metallurgy from Al and a change in architecture from subtractive to damascene but also a major shift in deposition technology from sputtering to electroplating. A remarkable feature of electroplated Cu films is the recrystallization or grain gro…
Two methods are suggested for performing ground-state electronic-structure calculations within the independent-electron approximation. Both methods involve the purification of a specified initial density matrix, which can be done either canonically (at a fixed electron count ${N}_{e})$ or grand canonically (at a fixed…
The strength and effect of surface van der Waals forces on the shape of multiwalled and single-walled carbon nanotubes is investigated using atomic-force microscopy, continuum mechanics, and molecular-mechanics simulations. Our calculations show that depending on the tube diameter and number of shells, the van der Waa…
We estimate the stiffness of single-walled carbon nanotubes by observing their freestanding room-temperature vibrations in a transmission electron microscope. The nanotube dimensions and vibration amplitude are measured from electron micrographs, and it is assumed that the vibration modes are driven stochastically and…
The effective network chain density (νe) and the density of the chains between sulfurizations (2[S]chem) for natural rubber vulcanized with N-t-butyl benzothiazole sulfenamide (TBBS) in different levels of HAF–HS (N347) carbon black were determined by equilibrium swelling and solid-state 13C-NMR measurements, respecti…
Tetra-atomic BC 2 N, the building block of the mixed carbon and BN clusters, has been studied at the HF, MP2, and CCSD(T) levels using both double- and triple-ζ basis sets with polarization and diffuse functions. In contrast to the parents C 4 and (BN) 2, the linear triplet ( 3 Π) BCCN is found to be the most stable a…