Materials Literature
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We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled by conventional methods, the treatment of the slowly varying part is based on el…
Dynamic quantities related to hysteresis have been measured in micromagnetic simulations of single-domain nanoscale magnets at nonzero temperature. The hysteresis-loop area and magnetization-field correlation display the characteristics of resonance, and the resonance frequency is found to be temperature dependent. Th…
The phonon dispersion relation of NiTi in the simple cubic B2 structure is computed using first-principles density-functional perturbation theory with pseudopotentials and a plane-wave basis set. Lattice instabilities are observed to occur across nearly the entire Brillouin zone, excluding three interpenetrating tubes…
We report experimental results on the tip splitting dynamics of seaweed growth in directional solidification of succinonitrile alloys. Despite the random appearance of the growth, a tip splitting morphology was observed in which the tip alternately splits to the left and to the right. The tip splitting frequency f was…
Charge kinks are considered as fundamental excitations in quarter-filled charge-ordered ladders. The strength of the coupling of the kinks to the three-dimensional lattice depends on their energy. The integrated intensity of Raman scattering by kink-antikink pairs is proportional to $ϕ^{5}$ or $ϕ^{4},$ where $ϕ$ is th…
Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed surface. The ground state displays antiferromagnetic spin polarization for low d…
In a common approach for parallel processing applied to simulations of many-particle systems with short-ranged interactions and uniform density, the simulation cell is partitioned into domains of equal shape and size, each of which is assigned to one processor. We compare the commonly used simple-cubic (SC) domain sha…
We report on the observation of an orthorhombic ferroelectric phase in 0.67Pb(Mg1/3Nb2/3)O3–0.33PbTiO3 single crystals, whose polarization is along 〈011〉 direction and stability can be altered by poling conditions. We studied the piezoelectric properties on poled 〈011〉 crystals, in both monodomain and polydomain state…
The evolution of a foam is determined by drainage flow of the continuous (liquid) phase and coarsening (aging) of the dispersed phase (gas bubbles). Free-drainage experiments with slow- and fast-coarsening gases show markedly different dynamics and elucidate the importance of the coupling of the two effects. Strong co…
An electrochromic mirror electrode based on reversible uptake of hydrogen in nickel magnesium alloy films is reported. Thin, magnesium-rich Ni–Mg films prepared on glass substrates by co-sputtering from Ni and Mg targets are mirror-like in appearance and have low visible transmittance. Upon exposure to hydrogen gas or…
The time-dependent response of polystyrene and poly(methyl methacrylate) is studied in isothermal long-term shear creep tests at small strains and various temperatures in the vicinity of the glass transition point. A micromechanical model is derived to describe the experimental results. Constitutive equations are deve…
The controllable permselective behavior oftemplated poly(1,2-diaminobenzene)-modified electrodes is illustrated. The electrochemical behavior of polymer films prepared from several media, conventional aqueous solution, liquid crystalline micellar solution, and liquid crystalline hexagonal phase solution, were compared…
The existing formalism to calculate the degree of unsaturation from the molecular formula of organic molecules cannot be applied to charged and/or disconnected species. Moreover, the calculated value depends on the assumed formal valence of each of the elements. In this work, we introduce a new formalism that eliminat…
Quantum mechanical techniques based on density functional theory have been used to investigate the mechanism and energetics of proton transport in the perovskite-structured CaZrO 3 . The calculations demonstrate that the observed orthorhombic crystal structure (comprised of tilting [ZrO 6 ] octahedra) is reproduced ac…
The four A1-TO Gamma phonon frequencies in lithium tantalate are calculated in the frozen-phonon approach from first principles using the full-potential linearized augmented plane wave method. A good agreement with the experimental data available is found for all modes; reliable displacement pattern of different modes…
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several tetrahedrally coordinated semiconductors. We discuss the trends in our calculated…
Selective replacement of the amorphous peptide domain of a spider silk with poly(ethylene glycol) gave N. clavipes silk-inspired polymers having similar solid-state structures and very good mechanical properties. The tendency of poly(alanine) having appropriate chain length to form beta-sheets and the facility with wh…
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDesign and Characterization of Crystalline Thin Film Architectures at the Air−Liquid Interface: Simplicity to ComplexityIvan Kuzmenko, Hanna Rapaport, Kristian Kjaer, Jens Als-Nielsen, Isabelle Weissbuch, Meir Lahav, and Leslie LeiserowitzView Author Information Department o…
Porous CdS and SnS films with ordered nanohole array structures were produced from anodic porous alumina by a two-step replication process. The nanohole array structure was formed by electrodeposition of CdS or SnS onto a prepared negative structure of the porous alumina template. The porous metal sulfide films with u…
Magnetization and electrical resistivity measurements have been made on ${\mathrm{Fe}}_{2\ensuremath{-}x}{\mathrm{Ni}}_{x}\mathrm{TiSn}$ and ${\mathrm{Fe}}_{2\ensuremath{-}x}{\mathrm{Co}}_{x}\mathrm{TiSn}$ cubic solid solutions. The electrical resistivity reveals a strong influence of spin fluctuations for ${\mathrm{F…