One- and two-photon absorption properties of a series of derived pyrazolines

The one-photon absorption and two-photon absorption (TPA) properties of a series of pyrazoline derivatives have been theoretically investigated by means of density functional theory and ZINDO-SOS method. On the basis of optimized geometry and UV–vis spectrum, the position and strength of the TPA for molecules are reported. The theoretical findings are consistent with the experimental observations. It is found that a most crucial role in increasing TPA cross-section is played by the conjugated length and the introduction of donors. The calculated maximum TPA cross-section values are in the range of 360–1760 × 10⁻⁵⁰ cm⁴ s/photon. The TPA response will be as another possible application for derived pyrazoline.     

Spontaneous growth of GaN nanowire nuclei on N- and Al-polar AlN: A piezoresponse force microscopy study of crystallographic polarity

The polarity of gallium nitride (GaN) nanowire nuclei grown on AlN layers was studied by piezoresponse force microscopy (PFM). N- or Al-polar AlN layers were grown by molecular beam epitaxy (MBE) on Si (111) substrates by use of Al- or N-rich growth conditions, respectively. Short and low density GaN nanowires were then grown on each AlN polarity type. PFM measurements verified the expected AlN layer polarity and further indicated that predominantly N-polar nanowires are produced for growth on both AlN polarity types. Cross-section scanning transmission electron microscopy (STEM) images further reveal that the nanowires on Al-polar AlN films are nucleated on regions in the AlN layer that contain inversion domains, which propagate into the GaN nanowire nuclei. PFM measurements were found to be a convenient technique for mapping the polarity of a statistically significant number of individual GaN nanowires.     

Enhancing CMAS corrosion resistance of PS-PVD Si/Yb2Si2O7 EBCs via Al-modification

Enhancing the resistance to molten silicate corrosion is crucial for the long service life of environmental barrier coatings (EBCs). In this study, we used the Al-modification technique to enhance the CMAS corrosion resistance of Si/Yb₂Si₂O₇ coatings prepared by plasma spray-physical vapor deposition. The results show that the Al-modified Yb₂Si₂O₇ coating had higher resistance to CMAS corrosion than the Yb₂Si₂O₇ coating annealed at 1300 ℃ for 100 h, which is related to the refractory mullite and Yb₂Mg(AlO₂)₂O₃ generated during the CMAS exposure of Al-modified Yb₂Si₂O₇ coating. The Al-modified Yb₂Si₂O₇ coating also exhibited excellent resistance to oxygen penetration. The Al-modification technology provides the direction for the corrosion resistance of Yb₂Si₂O₇ system to CMAS.     

Property comparison of polarons in zinc-blende and wurtzite GaN/AlN quantum wells

The properties of polarons in zinc-blende and wurtzite GaN/AlN quantum wells with Fr(o|¨)hlich interaction Hamiltonians are compared in detail.The energy shifts of polarons at ground state due to the interface(IF), confined(CO) and half-space phonon modes are calculated by a finite-difference computation combined with a modified LLP variational method.It is found that the two Fr(o|¨)hlich interaction Hamiltonians are consistent with each other when the anisotropic effect from the z-direction and the x-y plane is neglected.The influence of the anisotropy on the polaron energy shifts due to the IF phonon modes for a smaller well width or due to the CO phonon modes for a moderate well width is obvious.In addition,the built-in electric field has a remarkable effect on the polaron energy shifts contributed by the various phonon modes.     

Property comparison of polarons in zinc-blende and wurtzite GaN/AlN quantum wells

本文详细比较闪锌矿和纤锌矿GaN/AlN量子阱中Fr?hlich电声子相互作用哈密顿量及极化子性质。采用LLP变分方法计算由界面、局域和半空间声子模导致的基态极化子能移。结果表明,若忽略z方向和x-y平面之间异性的影响,闪锌矿和纤锌矿哈密顿量是一致的。各向异性在窄阱情形对界面声子能移的影响较为明显,而在略宽阱时对局域声子能移影响明显。此外,内建电场对各支光学声子引起的能移的影响较大。     

Optimization of mix proportions of mineral aggregates using Box Behnken design of experiments

Optimization of mix proportions of silica aggregates for use in polymer concrete was attempted using statistical techniques. High purity silica aggregates of six different standard particle sizes were chosen for the study. Void content of 54 statistically designed combinations were experimentally determined by adopting standard technique. Using Design Expert software the results were analyzed and an optimum composition having minimum void content was achieved. The optimum combination had a correlation coefficient of 0.95782 which proved the fitness of the selected model in analyzing the experimental data.     

A novel study of sulfur-absorption via samarium-doped cerium sorbent at high temperature

Sulfides existing in many gas mixtures of high temperature cases have a negative effect on various industrial applications.In this study,we present samarium-doped cerium(SDC) sorbent to remove H2 S at high temperature.Compared with pure CeO_2,the SDC sorbent shows excellent ability in sulfur removal because of the positive effect of the doping of Sm.The H_2 has a negative influence on sulfidation of the SDC sorbent and significantly shortens the breakthrough time,hence breakthrough sulfur capacity(BSC).The carbon monoxide present in the feed gas has no obvious effect on the sulfur-removal performance,A suitable samarium loading in SDC leads to an optimum interaction between metal oxide species and the surface oxygen vacancies,which results in an optimal adsorbed activity of reduced gas(H_2,H_2 S) and hence desulphurization performance.In addition,the SDC sorbents have a good regenerated ability by a simple calcination process.     

Checkpointing in Distributed Computing Systems

This paper examines the performance of synchronous checkpointing in a distributed computing environment with and without load redistribution. Performance models are developed, and optimum checkpoint intervals are determined. The analysis extends earlier work by allowing for multiple nodes, state-dependent checkpoint intervals, and a performance metric which is coupled with failure-free performance and the speedup functions associated with implementation of parallel algorithms. The analytic results for synchronous checkpointing without load redistribution are compared to measurements of a synthetic parallel algorithm with user-level checkpointing. Expressions for the optimum checkpoint intervals for synchronous checkpointing with and without load redistribution are used to determine when load redistribution is advantageous.     

Effect of ionic radius on colossal permittivity properties of (A,Ta) co-doped TiO2 (A= alkaline-earth ions) ceramics

(A, B) co-doped TiO₂ ceramics attract great interests due to the excellent dielectric properties. In this work, the (A, Ta) co-doped TiO₂ ceramics were prepared by a solid state reaction process. The effect of the acceptors ionic radius on the structure and properties of TiO₂ ceramics was investigated. According to XRD analysis, the main phase is rutile TiO₂ for all samples. Due to the larger ionic radius, it is hard to replace Ti site in TiO₆ octahedron. As a result, the content of the secondary phase increased with increasing ionic radius. The dielectric properties were significantly enhanced by co-doping of alkaline-earth ions and tantalum ions, and the best dielectric constant obtained at 3% (Sr, Ta) co-doped compositions, where ε’ = 2.1 × 10⁵, tanδ = 0.21. Meanwhile, the XPS analysis suggested that the concentration of the defect dipoles exhibit a maximum in Sr-doped TiO₂ ceramics. The larger ionic radius of the acceptors leads to the more stability of the defect structure. However, for Ba ions, the replacement concentration decreased due to the excessive ionic radius, which in turn reduces the defect concentration. This work is meaningful for the further investigations on TiO₂-based colossal permittivity materials.     

Dynamic guard zone for self-supervised learning

The dimension of the guard zone along with its bounds for the Generalised Learning Algorithm (Pathak and Pal, 1986) is determined for optimum learning. The dimension is found to be dynamic depending on the input sequence and the current estimates of classification parameters. Incorporation of this higher-order knowledge in a supervisory program improves the system performance. The performance is again found to be affected if the guard zone is shrunk/expanded for ‘very weak’/‘not too weak’ estimates when speech data is considered to be input.