Diffusion and formation energies of adatoms and vacancies on magnesium surfaces

This paper reports classical molecular statics calculations of magnesium {0 0 0 1}, , , and surfaces, specifically formation energies of defects (adatoms and surface vacancies) and flat surfaces and diffusion energy barriers of the defects. The formation energies show that the surface is thermodynamically more favorable than , and surfaces; in contrast, literature reports have often ignored the surface. The diffusion energy barriers of both adatoms and surface vacancies show strong diffusion anisotropy on , , and surfaces. Based on this anisotropy, the ratio of diffusion distances (of either adatoms or surface vacancies) along two orthogonal directions on is 37–55 at room temperature. Using the results of formation energies and diffusion energy barriers we develop a more complete understanding of surface orientations in Mg nanoblades synthesized by physical vapor deposition [F. Tang, T. Parker, H.-F. Li, G.-C. Wang, T.-M. Lu, J. Nanosci. Nanotechnol. 7 (2007) 3239]. In contrast to previous reports, we postulate that the side surfaces of Mg nanoblades are because (a) they have the second lowest surface formation energy and (b) the ratio of diffusion distances on them agrees with the experimental value of approximately 50.     

Selective adsorption of cations on single-walled carbon nanotubes: A density functional theory study

The selective adsorption of cation on single-walled carbon nanotubes (SWNTs) is systemically studied by using density functional theory calculations. It is found that the adsorption energy of cations on SWNTs depends on the concentration of cations and the diameter and the electronic structure of SWNTs. The binding strength of on each SWNT increases monotonically as the concentration of decreases, undergoing a change from endothermic to exothermic reaction. Generally speaking, the binding of on SWNTs becomes weaker as the diameter increases. In the medium-diameter region (9 < d < 11 Å), prefers to interact with metallic SWNTs (m-SWNTs) rather than semiconducting SWNTs (s-SWNTs) at the same concentration of . In the small-diameter region (d < 9 Å), the binding of is nearly independent of metallicity, but it is stronger than that of on the medium-diameter s-SWNTs. In the large-diameter region (d > 11 Å), the dependence of adsorption on the electronic structure is complicated, but the binding of is weaker than that on the medium-diameter s-SWNTs. Our results are in agreement with the experimental report that the small-diameter m- and s-SWNTs and the medium-diameter m-SWNTs are etched away by while the medium-diameter s-SWNTs and the large-diameter m- and s-SWNTs are intact.     

Substitutional solution of silicon in cementite: A first-principles study

Cementite precipitation from austenite in steels can be suppressed by alloying with silicon. There are, however, no validated thermodynamic data to enable phase equilibria to be estimated when silicon is present in cementite. The formation energies of Fe₃C, and have therefore been estimated using first-principles calculations based on the total energy all-electron full-potential linearized augmented plane-wave method within the generalized gradient approximation to density functional theory. The ground state properties such as lattice constants and bulk moduli have also been calculated. The calculations show that and have about 52.06 kJ mol⁻¹ and 37.17 kJ mol⁻¹ greater formation energy, respectively, than Fe₃C. The formation energy for hypothetical cementite Si₃C has also been calculated to be about 256 kJ mol⁻¹. Silicon substitution significantly reduces the magnetic moments at the Fe(4c) site for both and , irrespective of the Si substitution sites. The calculated electronic structures indicate that the magnetic moment reduction at the Fe(4c) site by the Si substitution at 4c site is indirect through the neighboring carbon atom, whereas at the 8d site it is direct.     

First-principles study on electronic structure and absorption spectra for the CaWO4 crystal with oxygen vacancy

The electronic structure and absorption spectra for the perfect CaWO₄ and the CaWO₄ containing oxygen vacancy have been calculated using density functional theory code CASTEP with the lattice structure being optimized. The results indicate that the CaWO₄ crystal containing , an additional absorption spectrum in the region of visible light. And the absorption spectrum can be fit into two Gaussian-shape absorption spectra with peaks at 360 and 415 nm. These peaks are located at the experimentally observed position. It is predicted that the 340 and the 420 nm absorption spectra are related to the existence of in the CaWO₄ crystal.     

Structural evolution of clusters using genetic algorithm and density functional theory method

Structural evolution of clusters have been studied using an extensive, unbiased search based on genetic algorithm and density functional theory (DFT) methods. Cationic, neutral, and anionic silver clusters have planar shapes for their lowest-energy structures up to n = 7, 6, and 6, respectively. Most of the competitive candidates for are found to adopt close-flat configurations. The present results obtained by employing the Perdew–Wang 91 (PW91) exchange-correlation functional are significantly different from those predicted in earlier work using empirical and semi-empirical potentials, and partly in line with the previous first-principles calculations. The dependences of the lowest-energy structures of on second finite differences of total energy, binding energies per atom, highest occupied and lowest unoccupied molecular orbital energy gaps, ionization potentials, and electron affinities are studied in detail. The calculated ionization potentials and electron affinities of the optimal clusters display distinct even–odd oscillations. The neutral Ag clusters with 6-, 8-, and 14-atoms are suggested to be “magic” clusters by an analysis of their geometric and electronic properties.     

Non-minimal sums of disjoint products

We refine a conjecture of M.O. Locks and J.M. Wilson [Reliab Eng Syst Saf 1994;46:283–286] regarding disjoint forms of the Abraham reliability problem. We also present other examples of reliability problems with the interesting property that their minimal disjoint forms do not arise from the familiar tautology .     

Measurements of high-energy -rays with detectors

The full-energy peak efficiency calibration and the energy resolution measurements of the LaBr₃ γ-ray detector are presented for γ-ray energies in the 700 keV–17.6 MeV range. Measurements were done using a combination of proton-capture nuclear reactions on , , , and for high-energy γ-rays, and radioactive sources such as and for the lowest energies. At high energies, two γ-rays in a cascade from proton resonance capture were employed using Al, Na₂WO₄, K₂SO₄ and LiBO₂ targets. The obtained results were compared to the simulations performed using a GEANT4 code.     

Semi-empirical atomistic study of point defect properties in BCC transition metals

We have constructed a set of embedded atom method (EAM) potentials for Fe, Ta, W and V and used them in order to study point defect properties. The parametrizations of the potentials ensure that the third order elastic constants are continuous and they have been fitted to the cohesive energies, the lattice constants, the unrelaxed vacancy formation energies and the second order elastic constants. Formation energies for different self-interstitials reveal that the split dumbbell is the most stable configuration for Fe while for Ta, W and V we find that the split dumbbell is preferred. Self-interstitial migration energies are simulated using the nudged elastic band method and for Fe and W the migration energies are found to be in good agreement with experimental and ab initio data. Migration energies for Ta and V self-interstitials are found to be quite low. The calculated formation, activation and migration energies for monovacancies are in good agreement with experimental data. Formation energies for divacancies reveal that the second nearest neighbor divacancy is more energetically favorable than nearest neighbor divacancies and the migration energies indicate that nearest neighbor migration paths are more likely to occur than second nearest neighbor migration jumps. For Fe, we have also studied the influence of the pair potential behavior between the second and third nearest neighbor on the stability of the split dumbbell, which revealed that the higher the energy level of the pair potential is in that region, the more stable the split dumbbell becomes.     

Reduced temperature (22–100 °C) ageing of an Mg–Zn alloy

Heat treatment at intermediate temperatures (70–100 °C) doubles the age hardening response of the binary Mg–2.8 at.% Zn alloy when compared to the conventional T6 heat treatment and ambient temperature ageing. The maximal hardening produced at 70 °C is associated with the highest number density of the homogeneously distributed precipitates. At least six different types of coherent and semicoherent precipitates were simultaneously present in the microstructure aged at 70 °C: [0 0 01]_Mg rods and laths, Guinier Preston (GP) zones, GP1 zones {0 0 0 1}_Mg plates and prismatic precipitates containing 19–26 at.% Zn. Artificially aged alloy is strengthened mainly by sparsely distributed and precipitates and occasional GP zones. Strengthening in the naturally aged condition is produced by the combination of GP1 zones, prismatic precipitates and clusters containing about 20 Zn atoms.     

Response of the CALICE Si-W electromagnetic calorimeter physics prototype to electrons

A prototype silicon–tungsten electromagnetic calorimeter (ECAL) for an international linear collider (ILC) detector was installed and tested during summer and autumn 2006 at CERN. The detector had 6480 silicon pads of dimension . Data were collected with electron beams in the energy range 6–45 GeV. The analysis described in this paper focuses on electromagnetic shower reconstruction and characterises the ECAL response to electrons in terms of energy resolution and linearity. The detector is linear to within approximately the 1% level and has a relative energy resolution of . The spatial uniformity and the time stability of the ECAL are also addressed.     

Structural stabilities, electronic and optical properties of CaF2 under high pressure: A first-principles study

The structural stabilities, electronic and optical properties, the pressure-induced metallization for CaF₂ have been studied by using the density functional theory calculations. The ground phase is predicted to transform into Pnma structure at 8.1 GPa, which is well consistent with the experimental findings. Above 278 GPa, Pnma-CaF₂ transform into P6₃/mmc phase. The calculated structural data for and pnma phases are in very good agreement with experimental values. The electronic band structures show that Pnma and P6₃/mmc phases of CaF₂ are insulators at the transition pressure. Upon further compression, the band gap of P6₃/mmc decreases with pressure, and CaF₂ is predicted to undergo metallization around 2250 GPa. The possible reason for the metallization was discussed. All CaF₂ polymorphs have ionic character between Ca–F bond with the analysis of the charge–density distribution and density of states.     

Generation of neutron multigroup constants in the energy range –10 MeV for light and heavy water at four different temperatures

On the basis of the cross section models of neutron scattering in liquid H₂O and D₂O, which have been developed in the previous papers, we have generated eight sets of multigroup constants (energy-averaged cross sections) for each liquid at 5, 27, 52 and . The multigroup constants cover a wide energy range –10 MeV with 140 energy groups at equal logarithmic intervals and represent an angular scattering distribution by the Legendre polynomial expansion up to order 3. Major characteristics of neutron scattering inherent to liquid water are fully included in terms of coherent and incoherent properties and temperature-dependent quasi-elastic and inelastic scattering. These characteristics are assured by comparison with relevant experimental results of scattering cross section and also by neutron slowing-down and thermalization analysis in liquid H₂O and D₂O. It is shown that the present multigroup constants serve for analysis of neutron moderation from fission/spallation to ultra-cold energies, in combination with the already-generated ones for liquid ⁴He, H₂, D₂ and CH₄ and solid CH₄.     

Recrystallization mechanism of as-cast AZ91 magnesium alloy during hot compressive deformation

Dynamic recrystallization (DRX) behavior of as-cast AZ91 magnesium alloy during hot compression at 300 °C and the strain rate of 0.2 s⁻¹ was systematically investigated by electron backscattering diffraction (EBSD) analysis. Twin DRX and continuous DRX (CDRX) are observed in grains and near grain boundaries, respectively. Original coarse grains are firstly divided by primary {} tensile twins and {} compression twins, and then {}–{} double twins are rapidly propagated within these primary compression twins with increasing compressive strain. Some twin-walled grains are formed by the mutual crossing of twins or by the formation of the {}–{} double twins and furthermore, subgrains divided by low-grain boundaries in the double twins are also formed. Finally, DRXed grains are formed by the in situ evolution of the subgrains with the growth of low-angle boundaries to high-angle grain boundaries in twins. CDRX around the eutectic Mg₁₇Al₁₂ phases at grain boundaries occurs together with the precipitation of discontinuous Mg₁₇Al₁₂ phase and the fragmentation of the precipitates during compression. The discontinuous fragmented precipitates distribute at the newly formed CDRXed grain boundaries and have remarkable pinning effect on the CDRXed grain growth, resulting in the average grain size of about 1.5 μm.     

Depth of interaction detection for -ray imaging

A novel design for an inexpensive depth of interaction capable detector for γ-ray imaging has been developed. The design takes advantage of the strong correlation between the width of the scintillation light distribution in monolithic crystals and the interaction depth of γ-rays. We present in this work an inexpensive modification of the commonly used charge dividing circuits which enables the instantaneous and simultaneous computation of the second order moment of light distribution. This measure provides a good estimate for the depth of interaction and does not affect the determination of the position centroids and the energy release of γ-ray impact. The method has been tested with a detector consisting of a monolithic LSO block sized and a position-sensitive photomultiplier tube H8500 from Hamamatsu. The mean spatial resolution of the detector was found to be for the position centroids and for the DOI. The best spatial resolutions were observed at the center of the detector and yielded for the position centroids and for the DOI.     

On the validity of Hall–Petch equation for single-phase β Ti–Al–Nb alloys undergoing stress-induced martensitic transformation

The yield strengths of Ti–Al–Nb alloys, which undergo stress-induced martensitic transformation, prior to the onset of plastic deformation during tensile testing, were found to obey the Hall–Petch relationship with grain size. The overall friction stress was observed to decrease with increase in Nb content while it remained more or less unchanged with increase in Al content in these alloys. On the other hand, the overall , the unpinning constant, which is an index of the efficiency of boundaries as obstacle to dislocation motion, was found to increase with increase in Nb and decrease with increase in Al content in these alloys.     

Microstructured semiconductor neutron detectors

Perforated semiconductor neutron detectors are compact diode detectors that operate at low power and can be fashioned to have high thermal neutron detection efficiency. Fabricated from high-purity Si wafers, the perforations are etched into the diode surface with ICP-RIE and backfilled with ⁶LiF neutron reactive material. The intrinsic thermal neutron detection efficiency depends upon many factors, including the perforation geometry, size, and depth. Devices were fabricated from high resistivity  cm n-type Si with conformal p-type shallow junction diffusions into the perforations, which demonstrate improved neutron detection performance over previous selectively diffused designs. A comparison was made to previous selectively diffused designs, and pulse height spectra show improved signal-to-noise ratio, higher neutron counting efficiency, and excellent gamma-ray discrimination. Devices with wide deep sinusoidal trenches yielded intrinsic thermal neutron detection efficiencies of 11.94±0.078%.     

Development of front-end electronics for the luminosity detector at ILC

The design and measurements of the prototype front-end electronics for the luminosity detector (LumiCal) at the International Linear Collider (ILC) are presented. The challenges of the LumiCal front-end electronics are discussed and the proposed architecture comprising switched-gain preamplifier, pole-zero cancellation circuit (PZC) and switched-gain shaper is described. The preamplifier works for a wide range of input capacitance of up to 100 pF. The input charge dynamic range extends from <0.4 fC to and covers more than four orders of magnitude. To conform with the timing requirements a peaking time (T_peak) of about 70 ns was chosen. The prototype ASIC comprising eight channels was designed and fabricated in CMOS technology. The results of measurements on gain, noise, high count rate performance and crosstalk are presented.     

The optics beamline at the Swiss Light Source

We present the successful installation and the performance of a new beamline for optics and instrumentation research and developments at the Swiss Light Source. The beamline covers the photon energy range from 5.5 to 22.5 keV at a bending magnet with a cryogenically cooled Si(1 1 1) channel cut monochromator followed by a bendable toroidal mirror with 1:1 focusing. Monochromator and focusing mirror can be retracted independently to allow monochromatic and pink beam mode with and without focusing. In focused monochromatic mode we measured a usable photon flux of at 11 keV within a focus of (FWHM v×h). The higher order contamination has been determined with absorption foils. We measured 0.025% of second order light at 9 keV and 17% of third order contamination at 6 keV. In pink beam mode we measured with a thermopile sensor a radiation power of 10.6 W for 1 mrad acceptance.