First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

Energy level analyses of even-parity J=1 and 2 Rydberg states of Sn I by multichannel quantum defect theory

This paper analyzes the energy levels along the even-parity J=1 and 2 Rydberg series of Sn I by multichannel quantum defect theory. A good agreement between theoretical and experimental energy levels was achieved. Below 59198 cm~(-1), a total of 85 and 23 new energy levels, respectively, in the J=1 and J=2 series, which cannot be measured previously by experiments, are predicted in this work. Based on the calculated admixture coefficients of each channel, interchannel interactions were discussed in detail. The results are helpful to understand the characteristics of configuration interaction among even-parity levels in Sn I.

Linear and nonlinear optical properties of the PbSe quantum dots doped germane-silica glass optical fiber

We report development of a new fiber doped with PbSe quantum dots for nonlinear optical applications. PbSe quantum dots related absorption peaks were obtained at 1021, 1093 and 1351 nm. The resonant optical nonlinearity and attenuation at 1500 nm were measured to be 9.4 × 10−16 m2/W and 0.01 dB/m, respectively. The emission around 1540 nm was observed upon near resonant pumping at 1064 nm.

Preparation, characterization and gas sensing properties of nickel octa-iso-pentyloxynaphthalocyanine spin-coating films

Spin-coated films of nickel 1,6,10,15,19,24,28,33-octa-iso-pentyloxy-2,3-naphthalocyanine complex were obtained and characterized by UV-vis absorption spectroscopy. A linear relationship between the absorbance and solution concentration was observed. Low concentration solutions could afford smooth and homogeneous film surfaces as indicated by atomic force microscopy. The film structure was studied by small angle X-ray diffraction. The films were used for NO2 sensing experiments. The results indicate that the elevation of sensing temperature can shorten the response time and increase recovery ratio and response magnitude of the sensing films. High NO2 concentration can also shorten response time. (C) 2008 Elsevier B.V. All rights reserved.

Characterization of defects and whole wafer uniformity of annealed undoped semi-insulating InP wafers

Semi-insulating (SI) InP wafers of 2 and 3 in. diameters have been prepared by annealing undoped LEC InP at 930 degreesC for 80 h under pure phosphorus ambient (PP) and iron phosphide ambient (IP). The electrical uniformity of annealed undoped SI wafers, along with a Fe-doped as-grown SI LEC InP wafer, has been characterized by whole wafer PL mapping and radial Hall measurements. Defects in these wafers have been detected by photo-induced current transient spectroscopy (PICTS). The results indicated that the uniformity of IP wafer is much better than that of PP wafer and as-grown Fe-doped Si InP wafer. There are fewer traps in undoped SI InP IP wafer than in as grown Fe-doped and undoped SI InP PP wafer, as evidenced by PICTS. The good uniformity of the IP wafer is related to the nonexistence of high concentration of thermally induced defects. The mechanism for this phenomenon is discussed based on the results. (C) 2002 Elsevier Science B.V. All rights reserved.

Characterization of defects and whole wafer uniformity of annealed undoped semi-insulating InP wafers

Semi-insulating (SI) InP wafers of 2 and 3 in. diameters have been prepared by annealing undoped LEC InP at 930 degreesC for 80 h under pure phosphorus ambient (PP) and iron phosphide ambient (IP). The electrical uniformity of annealed undoped SI wafers, along with a Fe-doped as-grown SI LEC InP wafer, has been characterized by whole wafer PL mapping and radial Hall measurements. Defects in these wafers have been detected by photo-induced current transient spectroscopy (PICTS). The results indicated that the uniformity of IP wafer is much better than that of PP wafer and as-grown Fe-doped Si InP wafer. There are fewer traps in undoped SI InP IP wafer than in as grown Fe-doped and undoped SI InP PP wafer, as evidenced by PICTS. The good uniformity of the IP wafer is related to the nonexistence of high concentration of thermally induced defects. The mechanism for this phenomenon is discussed based on the results. (C) 2002 Elsevier Science B.V. All rights reserved.

Radiation-use efficiency and the harvest index of winter wheat at different nitrogen levels and their relationships to canopy spectral reflectance

Radiation-use efficiency (RUE, g/MJ) and the harvest index (HI, unitless) are two helpful characteristics in interpreting crop response to environmental and climatic changes. They are also increasingly important for accurate crop yield simulation, but they are affected by various environmental factors. In this study, the RUE and HI of winter wheat and their relationships to canopy spectral reflectance were investigated based on the massive field measurements of five nitrogen (N) treatments. Crop production can be separated into light interception and RUE. The results indicated that during a long period of slow growth from emergence to regreening, the effect of N on crop production mainly showed up in an increased light interception by the canopy. During the period of rapid growth from regreening to maturity, it was present in both light interception and RUE. The temporal variations of RUEAPAR (aboveground biomass produced per unit of photosynthetically active radiation absorbed by the canopy) during the period from regreening to maturity had different patterns corresponding to the N deficiency, N adequacy and N-excess conditions. Moreover, significant relationships were found between the RUEAPAR and the accumulative normalised difference vegetation index (NDVI) in the integrated season (R-2 = 0.68), between the HI and the accumulative NDVI after anthesis (R-2 = 0.89), and between the RUEgrain (ratio of grain yield to the total amount of photosynthetically active radiation absorbed by the canopy) and the accumulative NDVI of the whole season (R-2 = 0.89) and that after anthesis (R-2 = 0.94). It suggested that canopy spectral reflectance has the potential to reveal the spatial information of the RUEAPAR, HI and RUEgrain. It is hoped that this information will be useful in improving the accuracy of crop yield simulation in large areas.

Effect of H2S on stress corrosion cracking and hydrogen permeation behaviour of X56 grade steel in atmospheric environment

Susceptibility to stress corrosion cracking of X56 steel and its relationship with hydrogen permeation behaviour in atmospheric environment containing H2S was investigated by hydrogen permeation tests at a slow strain rate. The results show that: the fracture strain decreases with the decrease of strain rate under the same experimental conditions; the fracture strain also decreases with the increase of H2S concentration under the same strain rate, and the increased concentration of H2S has no significant effect on the hydrogen permeation in the first wet, etc. dry cycle, however has lead to increased hydrogen permeation in the later cycles. The SEM images of the fractured surfaces show clear evidences of enhanced stress corrosion cracking susceptibility by H2S.

Electrochemical and quantum chemical study of purines as corrosion inhibitors for mild steel in 1 M HCl solution

The purines and its derivatives, such as, guanine, adenine, 2,6-diaminopurine, 6-thioguanine and 2,6-dithiopurine, were investigated as corrosion inhibitors for mild steel in 1 M HCl solution by weight loss measurements, electrochemical tests and quantum chemical calculations. The polarization curves of mild steel in the hydrochloric acid solutions of the purines showed that both cathodic and anodic processes of steel corrosion were suppressed. The Nyquist plots of impedance expressed mainly as a depressed capacitive loop with different compounds and concentrations. For all these purines, the inhibition efficiency increased by increasing the inhibitor concentration, and the inhibition efficiency orders are 2,6-dithiopurine > 6-thioguanine > 2,6-diaminopurine > adenine > guanine with the highest inhibiting efficiency of 88.0% for 10(-3) M 2,6-dithiopurine. The optimized structures of purines, the Mulliken charges, molecular orbital densities and relevant parameters were calculated by quantum chemical calculations. The quantum chemical calculation results inferred that the adsorption belong to physical adsorption, which might arise from the pi stacking between the pi electron of the purines and the metal surface. (C) 2008 Elsevier Ltd. All rights reserved.