Materials Literature
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We use inelastic neutron scattering and molecular dynamics (MD) simulation to investigate the chemical short range order (CSRO), visible through prepeaks in the structure factors, and its relation to self diffusion in Al-Ni melts. As a function of composition at 1795K Ni self diffusion coefficients from experiment and…
We report growth characteristics of epitaxial $β$-Na$_{0.6}$CoO$_{2}$ and $γ$-Na$_{0.7}$CoO$_{2}$ thin films on (001) sapphire substrates grown by pulsed-laser deposition. Reduction of deposition rate could change structure of Na$_{x}$CoO$_{2}$ thin film from $β$-phase with island growth mode to $γ$-phase with layer-b…
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2 configurations with a free surface are generated which are then used as starting configura…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the hydrodynamic mass and momentum transport through the solvent. The colloidal particles are…
The band calculation scheme for $f$ electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCA$f^{2}$v', which includes the correct exchange process of the $f^{1} \to f^{2}$ virtual excitation as the vert…
The interlayer coupling between (Ga,Mn)As ferromagnetic layers in all-semiconductor superlattices is studied theoretically within a tight-binding model, which takes into account the crystal, band and magnetic structure of the constituent superlattice components. It is shown that the mechanism originally introduced to…
The degree of entanglement of an electron with a hole in a vertically coupled self-assembled dot molecule is shown to be tunable by an external electric field. Using atomistic pseudopotential calculations followed by a configuration interaction many-body treatment of correlations, we calculate the electronic states, d…
Schaumbildung und -stabilität: Mit einer neuartigen Dispersionsmethode können geeignet hydrophobe Siliciumoxid-Partikel in Wasser dispergiert werden, wobei sehr stabile Schäume durch Adsorption von Partikelaggregaten an den Oberfächen mikrometergroßer Bläschen entstehen. Auf dem mit einem optischen Mikroskop erhaltene…
We report the bending resonant magnetoelectric effect observed in the bilayer of magnetostrictive Tb0.30Dy0.7Fe2 (Terfenol-D)∕epoxy and piezoelectric Pb(Zr0.52Ti0.48)O3 (PZT). It has been found that the bilayer has both giant magnetoelectric voltage coefficient and high coupling efficiency when it operates at the firs…
A very large value of magnetic entropy change ∣ΔS∣=31J∕kgK was obtained at 201K under 5T in LaFe11.8Si1.2 melt-spun ribbons subjected to a very short-time annealing (2h∕1050°C). This value is much higher than that of a bulk LaFe11.44Si1.56 in this temperature range. The large ∣ΔS∣ is attributed to the first-order ther…
Like zeolites, K6Sn[Zn4Sn4S17] (see structure) has remarkable ion-exchange properties and forms CsK5Sn[Zn4Sn4S17] and RbK5Sn[Zn4Sn4S17] in the presence of the Cs+ and Rb+ ions, respectively. These compounds have an open framework comprising [Zn4Sn4S17]10− clusters linked by Sn4+ centers and are remarkably stable. One-…
Composite nanofibers containing nanometric TiO2 particles and multiwalled carbon nanotubes dispersed in poly(acrylonitrile) (PAN) were prepared by the electrospinning technique. The structure and quality of the precursor dispersions were evaluated by cryo-transmission electron microscopy. The fabricated nanofibers, th…
We observed dynamically driven phase transitions in isentropically compressed bismuth. By changing the stress loading conditions we explored two distinct cases: one in which the experimental signature of the phase transformation corresponds to phase-boundary crossings initiated at both sample interfaces, and another i…
The dependence of the magnetic anisotropy of As-capped (Ga,Mn)As epilayers on the annealing parameters - temperature and time - has been investigated. A uniaxial magnetic anisotropy is evidenced, whose orientation with respect to the crystallographic axes changes upon annealing from [-110] for the as-grown samples to…
The evolution of InAs quantum dots grown on InP substrates by metal-organic vapour phase epitaxy is studied as a function of InAs coverage. Under specific growth conditions, the onset of the two- to three-dimensional transition is seen to proceed via two distinct pathways: through (i) an abrupt appearance of quantum d…
The field-emission properties of ordered ZnO nanorod arrays with different morphologies were investigated in detail. After comparison of three different morphologies, it was found that the morphology of the ZnO nanorods has considerable effect on their field emission properties, especially the turn-on field and the em…
The ability to control the composition and phase properties of bimetallic nanoparticles is critical in exploring catalytic properties. In this paper we present results from a study aimed at determining those properties for carbon-supported gold−platinum (AuPt) catalysts with different bimetallic compositions. The bime…
Anions get wheely big: A Cu20-containing polyoxotungstate of large size and high symmetry was synthesized by making use of the template effect. The wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25− ion (see picture; black W, turquoise Cu, yellow P, violet Cl, red O) is the first transition-metal-substituted derivative…
Foamability and foam stability: By using a novel dispersion method, suitably hydrophobic silica particles can be dispersed in water to form very stable foams through adsorption of particle aggregates at the surfaces of micrometer-sized bubbles. The optical microscope image shows air bubbles in pure water stabilized so…
Simulation works are reported for the optimization of alignment mark geometries to enhance the magnitude of alignment signal and to improve precision of alignment and overlay process. Modeling of diffraction of electromagnetic wave on alignment mark is based on rigorous coupled-wave analysis (RCWA). This simulation al…