Structure and electrical behavior in air of TiO2-doped stabilized tetragonal zirconia ceramics

2 -doped YTZP ([%mol]3 Y₂O₃) compositions sintered in the temperature range of 1300 to 1450 °C, the tetragonal zirconia solid solutions field for the ZrO₂-Y₂O₃-TiO₂ system was established. The solubility of TiO₂ in YTZP was found to be about 12–[%mol]14 at 1450 °C. Structural characterization of the Ti-YTZP tetragonal zirconia solid solutions was carried out using X-ray absorption spectroscopy (EXAFS and XANES) to provide information on the environment of Ti atoms. The electrical behavior in air of the TiO₂-doped tetragonal zirconia solid solutions was studied by impedance spectroscopy in the temperature range of 300 to 800 °C, and it was found that the ionic conductivity decreases with increasing titania content. EXAFS and XANES results show that as the Ti⁴⁺ ions dissolve into the tetragonal zirconia YTZP matrix, a displacement of Ti ions from the center of symmetry takes place, leading to a non-random substitution of Ti⁴⁺ ions on Zr⁴⁺ lattice sites. Ti-O bond distances derived from EXAFS indicate that the Ti ion can be in a square-pyramidal arrangement, i.e., fivefold oxygen-coordinated. As a consequence two kinds of cation–oxygen vacancy associations are created; the high-mobility oxygen-vacancy–eightfold-coordinated cation (Zr⁴⁺) and the low-mobility oxygen-vacancy–fivefold-coordinated cation (Ti⁴⁺). This results in a decrease in the global concentration of moving oxygen vacancies and, therefore, in a decrease of the electrical conductivity. Received: 1 April 1998/Accepted: 28 September 1998     

Simple Testing System for Pure Bending Tests with Large Deflections

The potential uses of new materials in structural elements are growing constantly. The focus is on the use of composites with high strengths and strains [1], among other properties. This means that their mechanical properties and failure modes need to be described. Bending tests are widely used for these purposes due to their advantages compared to other types of tests. In particular, pure bending tests are very useful when calculating mechanical parameters and failure modes. These tests do not superimpose different types of loading on the specimens and do not introduce shear stresses which often make the test difficult to carry out properly (for example, in sandwich beams that exhibit great changes in curvature and therefore have a small core thickness). Nonetheless, if long specimens with large allowable strains or curved specimens need to be tested, then traditional bending test methods may fail to apply; making the displacement of support points and load application necessary. This work proposes a pure bending test method that overcomes these disadvantages. It is based on a pulley system which, in addition to introducing the necessary rotations, allows the reduction of the distance between test specimen supports and guarantees pure bending. After the corresponding kinematic study that shows the foregoing, the tests carried out on a test specimen yield uniform characteristics known to confirm the validity of the design.     

Induced long-range dipole-field-enhanced antihydrogen formation in the p + Ps(n = 2) --> e(-) + H(n < or = 2) reaction

We report high-precision calculations that correctly include the rearrangement channels by solving the modified Faddeev equations for energies between the Ps(n = 2) and H(n = 3) thresholds, which involve six and eight open channels. We find that 99% of the antihydrogen is formed in H(n = 2). Just above the Ps(n = 2) threshold the S, P, and D partial waves contribute nearly 1400pi(a(2)0) near the maximum. We find evidence that the induced long-range dipole potential is responsible for such a large H formation cross section. The possibility of utilizing this resonance to synthesize low-energy H is discussed.     

Momentum distribution of relativistic nuclei with Hartree-Fock mesonic correlations

The impact of Hartree-Fock correlations on the nuclear momentum distribution is studied in a fully relativistic one-boson-exchange model. Hartree-Fock equations are exactly solved to first order in the coupling constants. The renormalization of the Dirac spinors in the medium is shown to affect the momentum distribution, as opposed to what happens in the non-relativistic case. The unitarity of the model is shown to be preserved by the present renormalization procedure. Received: 7 June 2002 / Accepted: 24 September 2002 / Published online: 10 December 2002 RID="a" ID="a"e-mail: juan@nucle.us.es Communicated by G. Orlandini     

On an Embedding Theorem

We prove a theorem giving conditions under which a discrete-time dynamical system as (x _t ,y _t ) = (f;(x _{t – 1}, y _{t – 1}), g(x _{t – 1}, y _{t – 1})) can be reconstructed from a scalar valued time series ( _t ) _t , which depends only on x _t where _t = (x _t ). This theorem allows us to use the delay-coordinate method in this setting.     

Role of air in granular jet formation

A steel ball impacting on a bed of very loose, fine sand results in a surprisingly vigorous jet which shoots up from the surface of the sand [D. Lohse, Phys. Rev. Lett. 93, 198003 (2004)10.1103/PhysRevLett.93.198003]. When the ambient pressure p is reduced, the jet is found to be less vigorous [R. Royer, Nature Phys. 1, 164 (2005)10.1038/nphys175]. In this Letter we show that p also affects the rate of penetration of the ball: Higher pressure increases the rate of penetration, which makes the cavity created by the ball close deeper into the sand bed, where the hydrostatic pressure is stronger, thereby producing a more energetic collapse and jetting. The origin of the deeper penetration under normal ambient pressure is found to lie in the extra sand fluidization caused by the air flow induced by the falling ball.     

Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: study of binding mode of diastereomer compounds

N1 substituted pyrazole derivatives show diverse B-Raf kinase inhibitory activities when different hydroxy-substituted cycloalkyl groups are placed at this position. Docking, molecular dynamics (MD) simulations, and hybrid calculation methods (Quantum Mechanics/Molecular Mechanics (QM/MM)) were performed on the complexes, in order to explain these differences. Docking of the inhibitors showed the same orientation that X-ray crystal structure of the analogous (1E)-5-[1-(4-piperidinyl)-3-(4-pyridinyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-one oxime. MD simulations of the most active diastereomer compounds containing cis- and trans-3-hydroxycyclohexyl substituents showed stable interactions with residue Ile463 at the entrance of the B-Raf active site. On the other hand, the less active diastereomer compounds containing cis- and trans-2-hydroxycyclopentyl substituents showed interactions with inner residues Asn580 and Ser465. We found that the differences in activity can be explained by considering the dynamic interactions between the inhibitors and their surrounding residues within the B-Raf binding site. We also explained the activity trend by using a testing scoring function derived from more reliable QM/MM calculations. In addition, we search for new inhibitors from a virtual screening carried out by fragment-based de novo design. We generated a set of approximately 200 virtual compounds, which interact with Ile463 and fulfill druglikeness properties according to Lipinski, Veber, and Ghose rules.     

Structural and magnetic properties of three novel complexes with the versatile ligand 5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one

Conventional reactions of the versatile multidentate ligand 5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (HmtpO) with metallic(II) salts lead to three novel multidimensional complexes [Cu(HmtpO)(2)(H(2)O)(3)](ClO(4))(2)·H(2)O (1), {[Cu(HmtpO)(2)(H(2)O)(2)](ClO(4))(2)·2HmtpO}(n) (2) and {[Co(HmtpO)(H(2)O)(3)](ClO(4))(2)·2H(2)O}(n) (3). In each compound, the triazolopyrimidine ligand shows a different and unusual coordination mode, giving rise to structures with diverse topologies and dimensionality. Compound 1 is a monomeric complex, in which HmtpO shows both N3-monodentate and N1,O71-bidentate modes. 2 is a bidimensional framework with the ligand showing a N3,O71 bidentate-bridging mode. The structure of 3 consists of 1D chains, in which HmtpO displays a N1,N3,O71-tridentate-bridging mode. It should be noted that these coordination modes of the HmtpO ligand are unique in the case of compounds 2 and 3. On the other hand, the magnetic properties of the polynuclear complexes 2 and 3 have been studied showing weak ferromagnetic and antiferromagnetic behaviour, respectively.     

Scatter tabu search for multiobjective clustering problems

We propose a hybrid heuristic procedure based on scatter search and tabu search for the problem of clustering objects to optimize multiple criteria. Our goal is to search for good approximations of the efficient frontier for this class of problems and provide a means for improving decision making in multiple application areas. Our procedure can be viewed as an extension of SSPMO (a scatter search application to nonlinear multiobjective optimization) to which we add new elements and strategies specially suited for combinatorial optimization problems. Clustering problems have been the subject of numerous studies; however, most of the work has focused on single-objective problems. Clustering using multiple criteria and/or multiple data sources has received limited attention in the operational research literature. Our scatter tabu search implementation is general and tackles several problems classes within this area of combinatorial data analysis. We conduct extensive experimentation to show that our method is capable of delivering good approximations of the efficient frontier for improved analysis and decision making.