Post density functional theoretical studies of highly polar semiconductive Pb(Ti1−x_{1-x}Nix_{x})O3−x_{3-x} solid solutions: The effects of cation arrangement on band gap

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of Ni-substituted PbTiO$_{3}$ (Ni-PTO) solid solutions. We find that LDA calculations yield unreasonable band structures, especially for Ni-PTO solid solutions that contain an uninterrupted NiO$_{2}$ layer. Accurate treatment of localized states in transition-metal oxides like Ni-PTO requires post-DFT methods. $B$-site Ni/Ti cation ordering is also investigated. The $B$-site cation arrangement alters the bonding between Ni and O, and therefore strongly affects the band gap ($E_{\rm g}$) of Ni-PTO. We predict that Ni-PTO solid solutions should have a direct band gap in the visible light energy range, with polarization similar to the parent PbTiO$_{3}$. This combination of properties make Ni-PTO solid solutions promising candidate materials for solar energy conversion devices.Comment: 19 pages, 6 figure

Modeling GRB 050904: Autopsy of a Massive Stellar Explosion at z=6.29

GRB 050904 at redshift z=6.29, discovered and observed by Swift and with spectroscopic redshift from the Subaru telescope, is the first gamma-ray burst to be identified from beyond the epoch of reionization. Since the progenitors of long gamma-ray bursts have been identified as massive stars, this event offers a unique opportunity to investigate star formation environments at this epoch. Apart from its record redshift, the burst is remarkable in two respects: first, it exhibits fast-evolving X-ray and optical flares that peak simultaneously at t~470 s in the observer frame, and may thus originate in the same emission region; and second, its afterglow exhibits an accelerated decay in the near-infrared (NIR) from t~10^4 s to t~3 10^4 s after the burst, coincident with repeated and energetic X-ray flaring activity. We make a complete analysis of available X-ray, NIR, and radio observations, utilizing afterglow models that incorporate a range of physical effects not previously considered for this or any other GRB afterglow, and quantifying our model uncertainties in detail via Markov Chain Monte Carlo analysis. In the process, we explore the possibility that the early optical and X-ray flare is due to synchrotron and inverse Compton emission from the reverse shock regions of the outflow. We suggest that the period of accelerated decay in the NIR may be due to suppression of synchrotron radiation by inverse Compton interaction of X-ray flare photons with electrons in the forward shock; a subsequent interval of slow decay would then be due to a progressive decline in this suppression. The range of acceptable models demonstrates that the kinetic energy and circumburst density of GRB 050904 are well above the typical values found for low-redshift GRBs.Comment: 45 pages, 7 figures, and ApJ accepted. Revised version, minor modifications and 1 extra figur

A method to separate temperature and precipitation signals encoded in tree-ring widths for the western Tien Shan Mountains, northwest China

Separating temperature and precipitation signals encoded in tree rings is a complicated issue. Here, we present a separation method by combining two tree-ring width chronologies of Schrenk's spruce (Picea schrenkiana) from the upper and lower timberlines in the western Tien Shan Mountains, northwest China. Correlation analyses show that both chronologies correlate positively with precipitation. However, temperature correlates positively with the chronology from the upper timberline, while negatively with the chronology from the lower timberline. This suggests that the two chronologies contain similar precipitation information but opposite temperature signals. In light of this, we calculated the average and difference of the two chronologies, and found that each of them has a much stronger correlation with precipitation or temperature alone. Finally, we reconstructed local precipitation and temperature variations over the past 201 years by using the average and difference of the two chronologies. The two reconstructions do not have a significant correlation, but they have significant positive and negative relationships on the high- and low-frequency band, respectively.postprin

Quaternion-valued single-phase model for three-phase power system

In this work, a quaternion-valued model is proposed in lieu of the Clarke's α, β transformation to convert three-phase quantities to a hypercomplex single-phase signal. The concatenated signal can be used for harmonic distortion detection in three-phase power systems. In particular, the proposed model maps all the harmonic frequencies into frequencies in the quaternion domain, while the Clarke's transformation-based methods will fail to detect the zero sequence voltages. Based on the quaternion-valued model, the Fourier transform, the minimum variance distortionless response (MVDR) algorithm and the multiple signal classification (MUSIC) algorithm are presented as examples to detect harmonic distortion. Simulations are provided to demonstrate the potentials of this new modeling method

Climate–growth relationships of Schrenk spruce (Picea schrenkiana) along an altitudinal gradient in the western Tianshan mountains, northwest China

postprin

Multiple Avalanche Processes in Acoustic Emission Spectroscopy: Multibranching of the Energy−Amplitude Scaling

Several physical processes can conspire to generate avalanches in materials. Such processes include avalanche mechanisms like dislocation movements, friction processes by pinning magnetic domain walls, moving dislocation tangles, hole collapse in porous materials, collisions of ferroelectric and ferroelastic domain boundaries, kinks in interfaces, and many more. Known methods to distinguish between these species which allow the physical identification of multiavalanche processes are reviewed. A new approach where the scaling relationship between the avalanche energies E and amplitudes A is considered is then described. Avalanches with single mechanisms scale experimentally as E = SiAi2. The energy E reflects the duration D of the avalanche and A(t), the temporal amplitude. The scaling prefactor S depends explicitly on the duration of the avalanche and on details of the avalanche profiles. It is reported that S is not a universal constant but assumes different values depending on the avalanche mechanism. If avalanches coincide, they can still show multivalued scaling between E and A with different S-values for each branch. Examples for this multibranching effect in low-Ni 316L stainless steel, 316L stainless steel, polycrystalline Ni, TC21 titanium alloy, and a Fe40Mn40Co10Cr10 high-entropy alloy are shown

Transcritical flow of a stratified fluid over topography: analysis of the forced Gardner equation

Transcritical flow of a stratified fluid past a broad localised topographic obstacle is studied analytically in the framework of the forced extended Korteweg--de Vries (eKdV), or Gardner, equation. We consider both possible signs for the cubic nonlinear term in the Gardner equation corresponding to different fluid density stratification profiles. We identify the range of the input parameters: the oncoming flow speed (the Froude number) and the topographic amplitude, for which the obstacle supports a stationary localised hydraulic transition from the subcritical flow upstream to the supercritical flow downstream. Such a localised transcritical flow is resolved back into the equilibrium flow state away from the obstacle with the aid of unsteady coherent nonlinear wave structures propagating upstream and downstream. Along with the regular, cnoidal undular bores occurring in the analogous problem for the single-layer flow modeled by the forced KdV equation, the transcritical internal wave flows support a diverse family of upstream and downstream wave structures, including solibores, rarefaction waves, reversed and trigonometric undular bores, which we describe using the recent development of the nonlinear modulation theory for the (unforced) Gardner equation. The predictions of the developed analytic construction are confirmed by direct numerical simulations of the forced Gardner equation for a broad range of input parameters.Comment: 34 pages, 24 figure

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

The most stable isomer of the 1:1 complex formed by 2,2,2-trifluoroacetophenone and water has been characterized by combining rotational spectroscopy in supersonic expansion and state-of-the-art quantum-chemical computations. In the observed isomer, water plays the double role of proton donor and acceptor, thus forming a seven-membered ring with 2,2,2-trifluoroacetophenone. Accurate intermolecular parameters featuring one classical O-H···O hydrogen bond and one weak C-H···O hydrogen bond have been determined by means of a semi-experimental approach for equilibrium structure. Furthermore, insights on the nature of the established non-covalent interactions have been unveiled by means of different bond analyses. The comparison with the analogous complex formed by acetophenone with water points out the remarkable role played by fluorine atoms in tuning non-covalent interactions