Effects of water and electric field on atomic oxygen adsorption on Pt–Co alloys

Density functional theory is used to study the effect of atomic oxygen adsorption at various coverages with and without the presence of water on ordered and Pt-segregated PtCo surfaces. The strength of O adsorption, as well as surface reconstruction effects due to the adsorbate are strongly influenced by the presence of the oxygen-philic transition metal on the surface or subsurface. At high O coverage, buckling of the Co atom on PtCo surfaces is much smaller than that of Pt on Pt(1 1 1) surfaces, and buckling of Pt atoms on Pt-skin surfaces is negligible. Also, the effect of an electric field perpendicular to the surface on adsorbed water and atomic oxygen is investigated. Spontaneous water dissociation is not found on the ordered and segregated alloy surfaces within the entire applied electric field range (−0.51 to 0.51 V/Å). Water changes orientation under strong negative fields, switching from a metal–O to a metal–H interaction, and the effect is much more pronounced in the low-coordination sites of cluster models.     

Adjoint-based h–p adaptive discontinuous Galerkin methods for the 2D compressible Euler equations

In this paper, we investigate and present an adaptive Discontinuous Galerkin algorithm driven by an adjoint-based error estimation technique for the inviscid compressible Euler equations. This approach requires the numerical approximations for the flow (i.e. primal) problem and the adjoint (i.e. dual) problem which corresponds to a particular simulation objective output of interest. The convergence of these two problems is accelerated by an hp-multigrid solver which makes use of an element Gauss–Seidel smoother on each level of the multigrid sequence. The error estimation of the output functional results in a spatial error distribution, which is used to drive an adaptive refinement strategy, which may include local mesh subdivision (h-refinement), local modification of discretization orders (p-enrichment) and the combination of both approaches known as hp-refinement. The selection between h- and p-refinement in the hp-adaptation approach is made based on a smoothness indicator applied to the most recently available flow solution values. Numerical results for the inviscid compressible flow over an idealized four-element airfoil geometry demonstrate that both pure h-refinement and pure p-enrichment algorithms achieve equivalent error reductions at each adaptation cycle compared to a uniform refinement approach, but requiring fewer degrees of freedom. The proposed hp-adaptive refinement strategy is capable of obtaining exponential error convergence in terms of degrees of freedom, and results in significant savings in computational cost. A high-speed flow test case is used to demonstrate the ability of the hp-refinement approach for capturing strong shocks or discontinuities while improving functional accuracy.     

Magnetic properties of YCo5 (70%wt)+Y2Co17 (30%wt) nanocomposite powders at low temperatures

Nanostructured YCo₅ (70%wt)+Y₂Co₁₇ (30%wt) composite powders were prepared by mechanical milling and subsequent annealing at 1073 K for 1.5 min. The average grain size D of the YCo₅ and Y₂Co₁₇ phases, obtained from XRD data, was 14 and 12 nm, respectively. The temperature dependence of the magnetic properties was studied by DC magnetization measurements at temperatures T ranging from 3 to 300 K. Hysteresis loops (H_max=70 kOe) show that both the coercivity H_C and the squareness σ_r/σ_max are temperature-dependent. The coercivity increases from 12 kOe at room temperature to 18 kOe at T=3 K. The observed enhanced remanence (σ_r/σ_max>0.5) indicates that a strong exchange coupling is present at all temperatures used in this study. The maximum magnetization σ_max changes little with temperature and has a value of about 70% of the effective saturation magnetization of the title compound.     

Integer linear programming formulation of the material requirements planning problem

Lot sizing procedures for discrete and dynamic demand form a distinct class of inventory control problems, usually referred to asmaterial requirements planning. A general integer programming formulation is presented, covering an extensive range of problems: single-item, multi-item, and multi-level optimization; conditions on lot sizes and time phasing; conditions on storage and production capacities; and changes in production and storage costs per unit. The formulation serves as a uniform framework for presenting a problem and a starting point for developing and evaluating heuristic and tailor-made optimum-seeking techniques.     

First-principles study on the electronic structures of iron phthalocyanine monolayer

The electronic band structure and magnetic properties of iron phthalocyanine (FePc) monolayer were investigated by using the first-principles all-electron full-potential linearized augmented plane wave energy band method. It is found that the ferromagnetic FePc monolayer is energetically more stable than the paramagnetic one. The exchange interaction, which splits the majority and minority bands, influences strongly on the electronic structure near the Fermi level (E_F). Magnetic moment of the central Fe atom is calculated to 1.95 μ_B. The range of the positive polarization of Fe site is larger in the out-of-plane than in the in-plane direction. The FePc ligand remains paramagnetic. The presence of states at E_F indicates the metallic character of FePc monolayer both for the paramagnetic and ferromagnetic states. However, the large density of states at E_F of the majority spins in the ferromagnetic state is expected to cause a phase transition to insulating antiferromagnetic state from the metallic ferromagnetic one.     

Surface core level shift observed on NiAl(1 1 0)

Using high resolution core level spectroscopy, a surface core level shift towards lower binding energy of −0.13 eV is determined for the 2p level of the outwardly relaxed Al surface atoms on NiAl(1 1 0). Density functional theory based calculations with inclusion of final state effects yield a value of −0.14 eV for this shift in excellent agreement with experiment. We show that the initial state approximation yields a value of +0.09 eV, i.e. the inclusion of final state relaxation effects is vital not only to obtain the correct value but even the correct sign for this shift.     

Polymer-assisted complexing controlled orientation growth of ZnO nanorods

The growth of the oriented zinc oxide (ZnO) nanorods on silicon substrates based on a simple novel chemical transformation and thermal hydrolysis by using polyvinyl alcohol (PVA) as self-assembling complex polymer was introduced in this paper. All the polymers were removed after chemical oxidation and only the carbonized grid backbones remained that confines the ZnO nanorod’s diameter and enhance the absorption and diffusion of ZnO at the tips of the nanorods during growth. The ZnO nanorods are investigated by FTIR, XRD and FE-SEM. The results indicated that these nanorods have fine hexagonal wurtzite crystal structure and their diameter varies from 20 to 90 nm and the length up to about 1 μm. A polymer-localized ZnO growth model is proposed, which well explains the growth behavior of ZnO nanorods.This revised version was published online in August 2005 with a corrected issue number.     

Initial incorporation of sulfur into the Pd(1 1 1) surface: A theoretical study

Density functional theory is used to investigate the initial inclusion of sulfur into the subsurface interstitial sites of Pd(1 1 1) surface. Pure subsurface adsorption is found to be less energetically favorable than on-surface adsorption. The incorporation of sulfur into the metal becomes more favorable than continuous adsorption on the surface after a critical on-surface sulfur coverage. We find subsurface sulfur occupation to be energetically favorable after adsorption of more than half a monolayer on the surface. Occupation of subsurface sites induces a pronounced structural distortion of the Pd(1 1 1) surface. We find significant expansion of interplanar spacing between the uppermost surface metal layers and rearrangement of the S overlayer. The interplay between the energy cost due to structural distortion of Pd(1 1 1) and the energy gain due to bond formation for different structures is discussed.     

Development of sound measurement systems for auditory functional magnetic resonance imaging

Auditory functional magnetic resonance imaging (fMRI) requires quantification of sound stimuli in the magnetic environment and adequate isolation of background noise. We report the development of two novel sound measurement systems that accurately measure the sound intensity inside the ear, which can simultaneously provide the similar or greater amount of scanner- noise protection than ear-muffs. First, we placed a 2.6 x 2.6-mm microphone in an insert phone that was connected to a headphone [microphone-integrated, foam-tipped insert-phone with a headphone (MIHP)]. This attenuated scanner noise by 37.8+/-4.6 dB, a level better than the reference amount obtained using earmuffs. The nonmetallic optical microphone was integrated with a headphone [optical microphone in a headphone (OMHP)] and it effectively detected the change of sound intensity caused by variable compression on the cushions of the headphone. Wearing the OMHP reduced the noise by 28.5+/-5.9 dB and did not affect echoplanar magnetic resonance images. We also performed an auditory fMRI study using the MIHP system and presented increase in the auditory cortical activation following 10-dB increment in the intensity of sound stimulation. These two newly developed sound measurement systems successfully achieved the accurate quantification of sound stimuli with maintaining the similar level of noise protection of wearing earmuffs in the auditory fMRI experiment.