Formation energies and swelling of uranium dioxide by point defects

Hybrid density functional theory is used to study the stability and behavior of rare gases in uranium dioxide. Three insertion sites are considered: the octahedral interstitial position and the oxygen and uranium substitution sites. The optimized lattice constant, the volume variation induced by gaseous atom incorporation, and the defect formation energy are studied for each rare gas. Both lattice constants and formation energies increase with increase in radii of the rare gases. The octahedral interstitial position is the most favorable occupation site. The formation energy is found to be negative only for He at an interstitial site.     

Solution-combustion synthesis of Tb-doped Y3Al5O12 nanoparticles

Nano-sized YAG:Tb powder phosphors were prepared by a solution-combustion method, using the general inorganic salts as starting materials. The X-ray diffraction (XRD) measurements showed that the precursor can be well-crystallized at 900 °C. As-prepared particles have sizes mostly in the range between 30 and 100 nm as obtained by scanning electron microscope (SEM) and transition electron microscope (TEM). Selected area electron diffraction (SAED) patterns proved that the larger particles are monocrystalline. The effects of annealing temperature and Tb-doping concentration on the luminescence intensity were studied.     

Characterization of new-layered Cr(III)-doped chlorocadmiumphosphate, Cd(HPO4)Cl·[H3N(CH2)6NH3]0.5 crystal by EPR and optical studies

Cr(III)-doped Cd(HPO₄)Cl·[H₃N(CH₂)₆NH₃]_0.5, a new-layered cadmium phosphate, is synthesized in acidic condition at room temperature. EPR and optical studies are carried out at room temperature. Polycrystalline EPR spectrum reveals the presence of two sites of Cr(III) ions in this layered phosphate lattice with zero-field splitting values of 24.24 and 7.65 mT, indicating that Cr(III) ions are in distorted octahedral sites. The optical absorption spectrum of the sample indicates near octahedral symmetry for the dopant ions. Crystal field, inter-electronic and bonding parameters are evaluated by collaborating EPR and optical data. The evaluated parameters suggest the mode of entry of Cr(III) ion into the layered phosphate as interstitial site, and bonding between the metal and ligand is partially covalent.     

Low-loss, compact waveguiding with TE mode in metal/dielectric waveguides for planar lightwave circuit

We propose a low-loss metal/dielectric waveguide for compact planar lightwave circuit. The basic waveguide structure is a metal-defined high-index-contrast strip waveguide based on silicon/silica. As the guide is designed for TE single mode waveguiding, extremely low propagation loss (e.g. <0.04 dB/cm), very low bend loss (e.g. 0.0043 dB/90°-turn) and small waveguide pitch of zero-crosstalk are theoretically achievable, and can be further improved by compromising with component size and density. Examples of multi-bends and device integration are demonstrated with numerical simulations. The proposal is compatible with silicon technology and appealing for development of silicon-based planar lightwave circuit.     

Incoherently coupled Hermite-Gaussian breather and soliton pairs in strongly nonlocal nonlinear media

We theoretically investigate the propagation of incoherently coupled Hermite-Gaussian breather and soliton pairs in strongly nonlocal nonlinear media. It is found that multipole-mode soliton pairs with arbitrary different orders of Hermite-Gaussian shape can exist when the total power of two beams equals the critical power and the ratio of the beam widths for the Gaussian part is inversely proportional to the square root of the ratio of the wave numbers. When the total power does not equal the critical power, the Hermite-Gaussian breather pair exists and their beam widths evolve analogously. For general cases where the ratio of the beam widths is arbitrary, soliton-breather pairs or breather-breather pairs can be formed and their beam widths evolve synchronously in-phase or out-of-phase. Numerical simulations directly based on the nonlocal nonlinear Schrödinger equation are conducted for comparison with our theoretical predictions. The numerical stability analysis shows the higher-order Hermite-Gaussian solitons can not be stable for small nonlocality or for some media like liquid crystals.     

An improved automatic time-of-flight picker for medical ultrasound tomography

Objective and motivationTime-of-flight (TOF) tomography used by a clinical ultrasound tomography device can efficiently and reliably produce sound-speed images of the breast for cancer diagnosis. Accurate picking of TOFs of transmitted ultrasound signals is extremely important to ensure high-resolution and high-quality ultrasound sound-speed tomograms. Since manually picking is time-consuming for large datasets, we developed an improved automatic TOF picker based on the Akaike information criterion (AIC), as described in this paper.MethodsWe make use of an approach termed multi-model inference (model averaging), based on the calculated AIC values, to improve the accuracy of TOF picks. By using multi-model inference, our picking method incorporates all the information near the TOF of ultrasound signals. Median filtering and reciprocal pair comparison are also incorporated in our AIC picker to effectively remove outliers.ResultsWe validate our AIC picker using synthetic ultrasound waveforms, and demonstrate that our automatic TOF picker can accurately pick TOFs in the presence of random noise with absolute amplitudes up to 80% of the maximum absolute signal amplitude. We apply the new method to 1160 in vivo breast ultrasound waveforms, and compare the picked TOFs with manual picks and amplitude threshold picks. The mean value and standard deviation between our TOF picker and manual picking are 0.4 μs and 0.29 μs, while for amplitude threshold picker the values are 1.02 μs and 0.9 μs, respectively. Tomograms for in vivo breast data with high signal-to-noise ratio (SNR) (∼25 dB) and low SNR (∼18 dB) clearly demonstrate that our AIC picker is much less sensitive to the SNRs of the data, compared to the amplitude threshold picker.Discussion and conclusionsThe picking routine developed here is aimed at determining reliable quantitative values, necessary for adding diagnostic information to our clinical ultrasound tomography device - CURE. It has been successfully adopted into CURE, and allows us to generate such values reliably. We demonstrate that in vivo sound-speed tomograms with our TOF picks significantly improve the reconstruction accuracy and reduce image artifacts.     

In situ functionalized self-assembled monolayer surfaces for selective chemical vapor deposition of copper

Recent studies show that the self-assembled monolayer (SAM) is well suited to control the selectivity of chemical vapor deposition (CVD). Here, we reported the selective CVD for copper on the functionalized SAM surfaces (with -SH, -SS-, and -SO₃H terminal groups). The -SS- and -SO₃H terminal group surfaces were obtained through in situ chemical transformation of -SH terminal group surface of a 3-mercaptopropyltrimethoxysilane-SAM (MPTMS-SAM). As a result, the -SS- terminal group surface reduces copper deposition and the -SO₃H terminal group surface enhances copper deposition comparing to the -SH terminal group surface. In addition, the MPTMS-SAM was irradiated by UV-light through a photo mask to prepare SH-group and OH-group regions. Then, copper films were deposited only on the SH-group region of the substrate in chemical vapor deposition. Finally, patterns of copper films were formed in the way of UV-light irradiation. These results are expected for use of selective deposition of copper metallization patterns in IC manufacturing processes.     

The structure and optical characters of the ZnO film grown on GaAs/Al2O3 substrate

In this paper ZnO films are grown on GaAs/Al₂O₃ substrates at different temperature by metal-organic chemical vapor deposition (MOCVD). The GaAs/Al₂O₃ substrates are formed by depositing GaAs layer (∼35 nm) on the Al₂O₃ substrate. The results of X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) demonstrate that most of the Ga and As atoms form Ga-As bond and the GaAs layer does not present any orientation. The characters of the ZnO films grown on GaAs/Al₂O₃ substrates are investigated by XRD, photoluminescence (PL), atomic force microscopy (AFM) and Raman scattering. Compared with ZnO film grown on Al₂O₃ substrate, ZnO film prepared by our fabrication scheme has good crystal and optical quality. Meanwhile its grain size becomes bigger according to the AFM image. Raman analysis indicates that the intrinsic defects and the in-plane tensile stress are obviously reduced in ZnO/GaAs/Al₂O₃ samples.     

Effect of the thermal and hydrothermal treatment on textural properties of Zr-MCM-41 mesoporous molecular sieve

Zr-containing mesoporous molecular sieves were synthesized by hydrothermal method using cetyltrimethyl ammonium bromide as a template and sodium silicate and zirconium sulfate as raw materials. The structure and morphology of the synthesized samples were characterized via various physicochemical methods, including X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared (FT-IR) spectroscopy, solid state nuclear magnetic resonance (²⁹Si MAS-NMR) techniques, thermal gravimetric-differential scanning calorimeter (TG-DSC) and N₂ physical adsorption, respectively. The effect of the different initial ZrO₂:SiO₂ molar ratio, the different thermal treatment temperature and the different hydrothermal treatment time on textural property was investigated. The experimental results reveal that the as synthesized samples possess a typical mesoporous structure of MCM-41. On the other hand, the specific surface area and pore volume of the synthesized Zr-MCM-41 mesoporous molecular sieve decrease with the increase of the amount of zirconium incorporated in the starting material, the rise of thermal treatment temperature and the prolonging of hydrothermal treatment time, the mesoporous ordering becomes poor. Also, when the molar ratio of ZrO₂:SiO₂ in the starting material is 0.1, the mesoporous structure of the Zr-MCM-41 mesoporous molecular sieve still retains after calcination at 750 °C for 3 h or hydrothermal treatment at 100 °C for 6 d, and have specific surface areas of 423.9 and 563.9 m²/g, respectively.