Materials Literature
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Because weathering of minerals releases chemical elements into the biogeochemical cycle, characterization of their weathering products helps to better model groundwater quality, formation of secondary minerals and nutrient flux through the trophic chain. Based on microscopic and elemental analyses, weathering of rioda…
Zn K-edge XANES in ZnO has been calculated within the full-multiple-scattering (FMS) and finite difference method (FDM) formalism using the ab initio FDMNES code. The influence of non-muffin-tin potential, bulk defects, surface termination and polarization effects on XANES has been analysed. The obtained theoretical r…
The optical effects of liquid crystals can be realized when the mesogens are dispersed in a supporting and stabilizing polymer phase. Thermoplastics were chosen for their structural reversibility and ease of fabrication of polymer‐dispersed liquid crystals (PDLCs) from solution via solvent‐induced phase separation (SI…
Equilibrium geometries and binding energies with respect to the interaction of a methanol molecule (MeOH) with single-walled carbon nanotubes (SWCNTs) of various diameter are calculated by means of density-functional theory including an empirical energy correction for dispersion (DFT-D). This theory is validated by co…
Abstract Reactions between MgAl 2 O 4 and LiF during low-temperature sintering have been examined by transmission electron microscopy. It is shown that the presence of LiF at elevated temperatures leads to the formation of a defect MgAl 2 O 4 spinel phase containing oxygen vacancies due to the incorporation of both Li…
Abstract Reaction of GdIII(NO)3·6H2O and (Bu3NH)3[WV(CN)8] (Bu3N = tributylamine) in N,N-dimethylacetamide (DMA) yielded two types of Gd–W bimetal assemblies with noncentrosymmetric crystal structures: GdIII(DMA)n[WV(CN)8] (n=6, 1; n=5, 2). X-ray single crystal analyses showed that 1 crystallizes in the monoclinic sys…
Perovskite-structured SrTiO 3 undergoes a cubic ( Pm 3 m ) to tetragonal ( I 4/ mcm ) transition at ∼108 K ( T a ) associated with rotations of the O octahedra in the antiphase around the [001] direction. This phase transition gives rise to modes at the R point of the Brillouin zone in the Raman spectra and superlatti…
NaNbO 3 , KNbO 3 , and K x Na (1− x ) NbO 3 powders were successfully prepared by the hydrothermal method. The phase of the products was identified to be orthorhombic structure by X‐ray diffraction (XRD) technique, and the XRD results revealed that the x value of the K x Na (1− x ) NbO 3 gradually increased with the i…
Type II dihydrofolate reductase (DHFR) is a plasmid-encoded enzyme that confers resistance to bacterial DHFR-targeted antifolate drugs. It forms a symmetric homotetramer with a central pore which functions as the active site. Its unusual structure, which results in a promiscuous binding surface that accommodates eithe…
Abstract The microscopic magnetic and electronic properties of La 1‐x Sr x MnO 3 (0.5 ≤ x ≤ 0.6) were investigated using 55 Mn nuclear magnetic resonance (NMR). The NMR spectral intensity showed a large decrement as x increases above the boundary (x ∼ 0.52) of ferromagnetic (FM) and A‐type antiferromagnetic (AFM) phas…
Abstract The problem of extracting quantitative information on individual particle properties from spectroscopic measurements conducted at concentrations where particle interactions become significant is of great industrial and theoretical importance. For dispersions of charged particles, this can happen at fairly low…
Thin films of hydrated vanadium pentoxide (V 2 O 5 · n H 2 O) exhibit the phenomenon of electrochromism, whereby a film reversibly changes its color under the action of an applied electric field. A specific feature of this phenomenon is that it takes place in a “dry” planar system, in the absence of an electrolyte, wh…
The polymorphous transition that occurs during the process of metasomatic replacement was observed in the experiment on the retgersite paramorph formation after nickelhexahydrite crystals. This process runs through a solution film formed on the primary crystal surface and then penetrated into the crystal along with th…
Lead-free piezoelectric ceramics with the composition of (Na 0.53 K 0.435 Li 0.035 )Nb 0.94-x Sb x Ta 0.06 O 3 (NKLNST) are synthesized by a conventional solid-state sintering process. An MPB-like region between orthorhombic and pseudocubic phases is found in this system. The density, piezoelectric and dielectric prop…
Bi(4)Ti(3)O(12) (BIT) thin films were prepared by low temperature hydrothermal synthesis on Pt/TiO(x)/SiO(2)/Si. Bi(4)Ti(3)O(12) or TiO(2) gel solution was formed and annealed at 350 degrees C. The BIT thin films were crystallized as a Bi-layer structural ferroelectric. During the hydrothermal treatment, the TiO(2) an…
The gas-phase process of formation of carbon nanostructures in an arc discharge plasma is considered. Most attention is paid to one of the key stages of the formation of these nanostructures, the transformation of plane structures into three-dimensional. The rolling up of a plane graphite sheet into a nanostructure si…
Abstract We investigated the magnetic properties of linear Fe, Co, and Ni nanowires (NW) encapsulated in zigzag ( n ,0) ( n = 5, 6, 7, 8, and 9) carbon nanotubes (CNT) using the first‐principles plane wave calculation with the generalized gradient approximation. The magnetic moments per atom for transition metal atoms…
ZnO ellipsoid-like structures assembled by ZnO nanrods were fabricated from common ZnO whiskers by autoclave tests and pyrolysis integrated method. X-ray diffraction, scanning electron microscopy, transmission electron microscopy, selected area electron diffraction, and high resolution transmission electron microscopy…
The crystal structure of erythrite from Bouzaer, south Morocco, was refined through single crystal X-ray diffraction data, within monoclinic space group C 2/ m , with the following unit cell constants: a = 10.187(1) Å, b = 13.470(1) Å, c = 4.755(1) Å, β = 104.971(2)°, V = 630.3(2) Å 3 . Transition metal and magnesium…
The crystal structure of a high pressure polymorph of CaAl 2 O 4 has been investigated using laboratory X-ray powder diffraction data. The compound was prepared from a ceramic precursor in a piston cylinder apparatus at 800 °C and 20 kbar. The quenchable so-called phase-II of monocalcium aluminate adopts the monoclini…