Changes in electronic,magnetic and bonding properties from Zr2FeH5 to Zr3FeH7 addressed from ab initio

Potential hydrogen storage ternaries Zr₃FeH₇ and Zr₂FeH₅, are studied from ab initio with the purpose of identifying changes in electronic structures and bonding properties. Cohesive energy trends: E_coh. (ZrH₂) > E_coh. (Zr₂FeH₅) > E_coh. (Zr₃FeH₇) > E_coh. (hypothetic-FeH) indicate a progressive destabilization of the binary hydride ZrH₂ through adjoined Fe so that Zr₃FeH₇ is found less cohesive than Zr₂FeH₅. From the energy volume equations of states EOS the volume increase upon hydriding the intermetallics leads to higher bulk moduli B₀ explained by the Zr/Fe–H bonding. Fe–H bond in Zr₂FeH₅ leads to annihilate magnetic polarization on Fe whereas Fe magnetic moment develops in Zr₃FeH₇ identified as ferromagnetic in the ground state. These differences in magnetic behaviors are due to the weakly ferromagnetic Fe largely affected by lattice environment, as opposed to strongly ferromagnetic Co. Hydrogenation of the binary intermetallics weakens the inter-metal bonding and favors the metal–hydrogen bonds leading to more cohesive hydrides as with respect to the pristine binaries. Charge analyses point to covalent like Fe versus ionic Zr and hydrogen charges ranging from covalent H^−0.27 to more ionic H^−0.5.     

Impact of chain architecture (branching) on the thermal and mechanical behavior of polystyrene thin films

The modulus and glass transition temperature (T_g) of ultrathin films of polystyrene (PS) with different branching architectures are examined via surface wrinkling and the discontinuity in the thermal expansion as determined from spectroscopic ellipsometry, respectively. Branching of the PS is systematically varied using multifunctional monomers to create comb, centipede, and star architectures with similar molecular masses. The bulk‐like (thick film) T_g for these polymers is 103 ± 2 °C and independent of branching and all films thinner than 40 nm exhibit reductions in T_g. There are subtle differences between the architectures with reductions in T_g for linear (25 °C), centipede (40 °C), comb (9 °C), and 4 armed star (9 °C) PS for ≈ 5 nm films. Interestingly, the room temperature modulus of the thick films is dependent upon the chain architecture with the star and comb polymers being the most compliant (≈2 GPa) whereas the centipede PS is most rigid (≈4 GPa). The comb PS exhibits no thickness dependence in moduli, whereas all other PS architectures examined show a decrease in modulus as the film thickness is decreased below ～40 nm. We hypothesize that the chain conformation leads to the apparent susceptibility of the polymer to reductions in moduli in thin films. These results provide insight into potential origins for thickness dependent properties of polymer thin films. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012     

Exact Values of Widths of Classes of Analytic Functions on the Disk and Best Linear Approximation Methods

In the Hardy space H _p, (p1, 0< 1, H _p,1 H _p) we develop best linear approximation methods (previously studied by Taikov and Ainulloev) for the classes W(r,,) of analytic functions on the unit disk and calculate the exact values of linear, Gelfand, and informational n-widths of these classes.     

用迈克耳孙干涉仪测量杨氏模量

提出用迈克耳孙干涉仪测金属杨氏模量的新方法,并从实验上测定了碳钢丝的杨氏模量。     

用动力学法测杨氏模量实验及其实验装置的研制

介绍了新研制的用动力学法杨氏模量的实验装置,它具有功耗低,灵敏度高的特点;教学中测量悬线不同位置时的共振频率,用作图法拟合出其精确值,以减少由于悬线不在节点引起的系统性误差,测量精密度比传统的静态拉伸法高一个量级以上。     

Elastic constants of lead-bismuth alloys

A study of ultrasonic velocities and internal friction has been carried out in Pb-Bi alloys in the concentration range of 0 to 49.5 atomic % Bi using the composite oscillator technique. From the velocity and density data a set of elastic constants namely, Young’s modulus, rigidity modulus, bulk modulus and Poisson’s ratio are estimated. The results are interpreted in terms of the phase changes occurring in the alloy system. Internal friction is found to be more sensitive than the elastic constants to the phase changes.     

Zum Fließverhalten kurzglasfasergefüllter Thermoplastschmelzen im stationären und instationären Bereich

Zusammenfassung Durch Zugabe von Glasfasern wird das rheologische Verhalten von Kunststoffschmelzen verändert. Kurzglasfasergefüllte Styrol-Acrylnitril-Copolymere mit verschiedenen Füllgraden wurden mit dem Rotations-und dem Kapillarrheometer untersucht. Sowohl im stationären Bereich als auch im instationären Bereich (Anlauf- und Abklingverhalten) sind Unterschiede zum ungefüllten Material festzustellen: Mit Zunahme des Faseranteils steigt der Schubmodul, und das viskoelastische Überschwingen wird geringer als bei ungefüllten Systemen. Erhöhung von Temperatur, Schergeschwindigkeit und Faseranteil führen zu einer Verkürzung der Relaxationszeiten, Steigerung des hydrostatischen Druckes erwartungsgemäß zu deren Verlängerung.

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Summary The rheological behaviour of polymer melts is changed by addition of glass fibres. Experiments were conducted with styrene-acrylonitrile copolymers filled with various amounts of short fibres on a rotational and a capillary rheometer, both under steadystate and transient conditions. It is observed that by adding fibres the shear modulus increases but the stress overshoot decreases. With increase of temperature, shear rate and fibre content relaxation times become shorter whereas with higher hydrostatic pressures they grow longer, as is to be expected.

Mit 9 Abbildungen und 2 Tabellen     

The Effect of Temperature on Lattice Mechanical Properties of Noble and Transition Metals

A simple pseudopotential model is used for the calculation of the temperature dependence of lattice mechanical properties which also depend on the phonon density of states such as lattice heat capacity C _V , Debye temperature _D, harmonic contribution to free energy, thermal pressure, isothermal bulk modulus corrected to the fourth order, volume thermal expansion coefficient , Debye-Waller factor, mean-square displacement, Debye-Waller temperature parameter, and X-ray characteristic temperature _M of Cu, Ag, Au, Ni, Pd, Pt, Rh, and Ir. The contribution of d-like electrons is taken into account by introducing repulsive short-range Born-Mayer-like term. Very recently proposed screening function due to Sarkar et al. has been used to obtain the screened form factor. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings show the ability of our model potential to reproduce wide class of properties in noble and transition metals.     

Elastic properties of poly(hydroxybutyrate) molecules

Elasticity of various poly(hydroxybutyrate) (PHB) molecules of regular and irregular conformational structure was examined by the molecular mechanics (MM) calculations. Force - distance functions and the Young's moduli E were computed by stretching of PHB molecules. Unwinding of the 2(1) helical conformation H is characterized at small deformations by the Young's modulus E = 1.8 GPa. The H form is transformed on stretching into the highly extended twisted form E, similar to the beta-structure observed earlier by X-ray fiber diffraction. The computations revealed that in contrast to paraffins, the planar all-trans structure of undeformed PHB is bent. Hence, a PHB molecule attains the maximum contour length in highly straightened, but slightly twisted conformations. A dependence of the single-chain moduli of regular and disordered conformations on the chain extension ratio x was found. The computed data were used to analyze elastic response of tie (bridging) molecules in the interlamellar (IL) region of a semi-crystalline PHB. A modification of the chain length distribution function of tie molecules tau(N) due to secondary crystallization of PHB was conjectured. The resulting narrow distribution tau(N) comprises the taut tie molecules of higher chain moduli prone to overstressing. The molecular model outlined is in line with the macroscopically observed increase in the modulus and brittleness of PHB with storage time.