Quantum Mechanical Calculations Of Elastic Properties Of Doped Tetragonal Yttria-Stabilized Zirconium Dioxide

We report first principles calculations of the electronic and elastic properties of yttriastabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2,MgO and Al2O3. It is shown that addition of such dopants affects selected elastic propertiesof ZrO2, which is driven by the attraction of electron density by dopant atom and creationof stronger dopant–oxygen bonds. This effect contributes to the increase of superplasticityof doped material

Zróżnicowanie przestrzenne przestępczości w mieście (na przykładzie Bielska-Białej)

Spatial differentiation of crimes in Bielsko-Biała city was made on police statistical data. There were recorded 1 325 crimes in the city in 2014. The crimes were divided into 8 groups: murders, robberies, fights and batteries, rapes and sexual acts, thefts, burglaries, drug cri-mes and property damages. Urban estates were transformed into sectors and then characterized in respect of types and amounts of crimes. The concentration of prohibited acts was illustrated and as a result it turned out that there are more crimes committed in the city center and industrial districts then in the outlying areas. Additionally, in order to present thorough and full picture of deliquency there was created the index – the number of crimes per 1000 people at Bielsko-Biała sector. The results were summarized and show that the number of crimes declines accordingly to the distance from the centre to outskirts

When Langmuir is too simple: H-2 dissociation on Pd(111) at high coverage

Recent experiments of H2 adsorption on Pd(111) [T. Mitsui et al., Nature (London) 422, 705 (2003)] have questioned the classical Langmuir picture of second order adsorption kinetics at high surface coverage requiring pairs of empty sites for the dissociative chemisorption. Experiments find that at least three empty sites are needed. Through density functional theory, we find that H2 dissociation is favored on ensembles of sites that involve a Pd atom with no direct interaction with adsorbed hydrogen. Such active sites are formed by aggregation of at least 3 H-free sites revealing the complex structure of the "active sites.

Fe3O4(001) films on Fe(001): Termination and reconstruction of iron-rich surfaces

High-quality and impurity-free magnetite surfaces with (sqrt2xsqrt2)R45o reconstruction have been obtained for the Fe3O4(001) epitaxial films deposited on Fe(001). Based on atomically resolved STM images for both negative and positive sample polarity and Density Functional Theory calculations, a model of the magnetite (001) surface terminated with Fe ions forming dimers on the reconstructed (sqrt2xsqrt2)R45o octahedral iron layer is proposed.Comment: 17 pages 4 figure

Highly porous mullite ceramics from engineered alkali activated suspensions

Air may be easily incorporated by vigorous mechanical stirring, with the help of surfactants, of activated geopolymer-yielding suspensions. The cellular structure is stabilized by the viscosity increase caused by curing reactions, configuring an inorganic gel casting. The present paper is aimed at extending this approach to mullite foams, obtained by the thermal treatment of engineered alkali activated suspensions. Green foams were first obtained by gel casting of a suspension for Na-geopolymer enriched with reactive -Al2O3 powders. Sodium was later extracted by ionic exchange with ammonium salts. In particular, the removal of Na+ ions was achieved by immersion in ammonium nitrate solution overnight, with retention of the cellular structure. Finally, the ion-exchanged foams were successfully converted into pure mullite foams by application of a firing treatment at 1300 degrees C, for 1hour. Preliminary results concerning the extension of the concept to mullite three-dimensional scaffolds are presented as well

Сіверські князі Наримунтовичі

У статті досліджується генеалогія та діяльність сіверських Наримунтовичів – однієї з гілок литовсько-руської династії Гедиміновичів, представники якої наприкінці XIV – початку XV ст. володіли кількома удільними князівствами у Сіверській землі.В статье исследуется генеалогия и деятельность северских Наримунтовичей – одной из ветвей литовско-русской династии Гедиминовичей, представители которой в конце XIV – начале XV вв. владели несколькими удельными княжествами в Северской земле.The article deals with genealogy and activity of the seversky Narimuntoviches as one of branches of the Lithuanian-Russian dynasty of the Gediminoviches, representatives of which at the end XIV – beginning of XV centuries owned some specific principalities in the Seversky land

Experimental charge density of LiBD4 from maximum entropy method

We report on maximum entropy method study of the experimental atomic and ionic charges of LiBD4 in its low-temperature orthorhombic phase. Synchrotron radiation x-ray powder diffraction data, neutron powder diffraction data, and density functional calculations were used. The atomic and ionic charges were determined for both experimental and theoretical results using the Bader analysis for atoms in molecules. The charge transfer from the Li cation to the BD4 anion is 0.86(+/- 9) e, which is in good agreement with the ab initio calculated value of 0.895 e. The experimental accuracy was determined considering the differences between results obtained for data collected at 10 and 90 K, different experimental setups (high-resolution diffractometer or image plate diffractometer), and different structural models used for the prior density distributions needed for accurate maximum entropy calculations (refined using only synchrotron radiation x-ray powder diffraction data or combined with neutron powder diffraction data)

Ionic conductivity and the formation of cubic CaH₂ in the LiBH₄-Ca(BH₄)₂ composite

Transient absorption spectroscopy is used to follow the reactive intermediates involved in the first steps in the photochemistry initiated by ultraviolet (266-nm wavelength) excitation of solutions of 1,5-hexadiene, isoprene, and 2,3-dimethylbut-2-ene in carbon tetrachloride or chloroform. Ultraviolet and visible bands centered close to 330 and 500 nm in both solvents are assigned respectively to a charge transfer band of Cl-solvent complexes and the strong absorption band of a higher energy isomeric form of the solvent molecules (iso-CCl3–Cl or iso-CHCl2–Cl). These assignments are supported by calculations of electronic excitation energies. The isomeric forms have significant contributions to their structures from charge-separated resonance forms and offer a reinterpretation of previous assignments of the carriers of the visible bands that were based on pulsed radiolysis experiments. Kinetic analysis demonstrates that the isomeric forms are produced via the Cl–solvent complexes. Addition of the unsaturated hydrocarbons provides a reactive loss channel for the Cl–solvent complexes, and reaction radii and bimolecular rate coefficients are derived from analysis using a Smoluchowski theory model. For reactions of Cl with 1,5-hexadiene, isoprene, and 2,3-dimethylbut-2-ene in CCl4, rate coefficients at 294 K are, respectively, (8.6 ± 0.8) × 109, (9.5 ± 1.6) × 109, and (1.7 ± 0.1) × 1010 M–1 s–1. The larger reaction radius and rate coefficient for 2,3-dimethylbut-2-ene are interpreted as evidence for an H-atom abstraction channel that competes effectively with the channel involving addition of a Cl-atom to a C═C bond. However, the addition mechanism appears to dominate the reactions of 1,5-hexadiene and isoprene. Two-photon excited CCl4 or CHCl3 can also ionize the diene or alkene solute