Abstract: A fast (25 min) non-destructive determination of silicon in steel by 14-MeV neutron activation is described. The 1.78-MeV 28Al activity, induced by the reaction 28Si(n,p)28Al, is counted on a NaI(Tl) detector. An oxygen flux monitor is used to normalise to the same neutron flux. Two methods are described to correct for the 56Mn activity (2.58 h), induced into the iron matrix via 56Fe(n,p)56Mn. Nuclear interferences of phosphorus and aluminium have been examined. Special attention has been paid to stainless steels. A sensitivity of 0.02 to 0.05% of silicon is obtained. The precision is 2 to 3% for steels containing above 1% silicon, and 7% for 0.1% of silicon.

Abstract: The bulk properties of elementary metals and copper based binary alloys have been investigated using automated first-principles simulations to evaluate their potential to replace copper and tungsten as interconnecting wires in the coming CMOS technology nodes. The intrinsic properties of the screened candidates based on their cohesive energy and on their electronic properties have been used as a metrics to reflect their resistivity and their sensitivity to electromigration. Using these values, the 'performances' of the alloys have been benchmarked with respect to the Cu and W ones. It turns out that for some systems, alloying Cu with another element leads to a reduced tendency to electromigration. This is however done at the expense of a decrease of the conductivity of the alloy with respect to the bulk metal. (C) 2014 The Electrochemical Society. All rights reserved.

Abstract: The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate.

Abstract: Climate change, environmental pollution control, and resource utilization efficiency, as well as food security, sustainable agriculture, and water supply are among the main challenges facing society today. Expertise across different academic fields, technologies,anddisciplinesisneededtogeneratenewideastomeetthesechallenges. This “white paper” aims to provide a written summary by describing the main aspects and possibilities of the technology. It shows that plasma science and technology can make significant contributions to address the mentioned issues. The paper also addresses to people in the scientific community (inside and outside plasma science) to give inspiration for further work in these fields.

Abstract: We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N similar to 10(10)). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimized for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centres, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions.

Abstract: Multifunctional pillared materials are synthesized by the intercalation of cage-shaped adamantylamine (ADMA) molecules into the interlayer space of graphite oxide (GO) and aluminosilicate clays. The physicochemical and structural properties of these hybrids, determined by X-ray diffraction (XRD), Fourier transform infrared (FTIR), Raman and X-ray photoemission (XPS) spectroscopies and transmission electron microscopy (TEM) show that they can serve as tunable hydrophobic/hydrophilic and stereospecific nanotemplates. Thus, in ADMA-pillared clay hybrids, the phyllomorphous clay provides a hydrophilic nanoenvironment where the local hydrophobicity is modulated by the presence of ADMA moieties. On the other hand, in the ADMA-GO hybrid, both the aromatic rings of GO sheets and the ADMA molecules define a hydrophobic nanoenvironment where sp(3)-oxo moieties (epoxy, hydroxyl and carboxyl groups), present on GO, modulate hydrophilicity. As test applications, these pillared nanostructures are capable of selective/stereospecific trapping of small chlorophenols or can act as cytotoxic agents.

Abstract: Pulsed laser deposited thin YBa2Cu3O7−x (YBCO) films with pinning additions of 5at.% Ba2YTaO6 (BYTO) were compared to films with 2.5at.% Ba2YTaO6 + 2.5at.% Ba2YNbO6 (BYNTO) additions. Excellent magnetic flux-pinning at 77 K was obtained with remarkably high irreversibility fields greater than 10T (YBCO-BYTO) and 11T (YBCO-BYNTO), representing the highest ever achieved values in YBCO films.

Abstract: Solvent vapor annealing (SVA) is one of the main techniques to improve the morphology of bulk heterojunction solar cells using oligomeric donors. In this report, we study time evolution of nanoscale morphological changes in bulk heterojunctions based on a well-studied dithienopyrrole-based A-D-A oligothiophene (dithieno[3,2-b: 2',3'-d] pyrrole named here 1) blended with [6,6]-phenyl-C-71-butyric acid methyl ester (PC71BM) to increase photocurrent density by combining scanning transmission electron microscopy and low-energy-loss spectroscopy. Our results show that SVA transforms the morphology of 1 : PC71BM blends by a three-stage mechanism: highly intermixed phases evolve into nanostructured bilayers that correspond to an optimal blend morphology. Additional SVA leads to completely phaseseparated micrometer-sized domains. Optical spacers were used to increase light absorption inside optimized 1 : PC71BM blends leading to solar cells of 7.74% efficiency but a moderate photocurrent density of 12.3 mA cm (-2). Quantum efficiency analyses reveal that photocurrent density is mainly limited by losses inside the donor phase. Indeed, optimized 1 : PC71BM blends consist of large donor-enriched domains not optimal for exciton to photocurrent conversion. Shorter SVA times lead to smaller domains; however they are embedded in large mixed phases suggesting that introduction of stronger molecular packing may help us to better balance phase separation and domain size enabling more efficient bulk heterojunction solar cells.

Abstract: Nanocomposite systems and nanoparticle (NP) films are crucial for many applications and research fields. The structure-properties correlation raises complex questions due to the collective structure of these systems, often granular and porous, a crucial factor impacting their effectiveness and performance. In this framework, we investigate the optical and morphological properties of Ag nanoparticles (NPs) films and of Ag NPs/TiO₂ porous matrix films, one-step grown by supersonic cluster beam deposition. Morphology and structure of the Ag NPs film and of the Ag/TiO₂ (Ag/Ti 50-50) nanocomposite are related to the optical properties of the film employing spectroscopic ellipsometry (SE). We employ a simple Bruggeman effective medium approximation model, corrected by finite size effects of the nano-objects in the film structure to gather information on the structure and morphology of the nanocomposites, in particular porosity and average NPs size for the Ag/TiO₂ NP film. Our results suggest that SE is a simple, quick and effective method to measure porosity of nanoscale films and systems, where standard methods for measuring pore sizes might not be applicable.

Abstract: In this paper, the effect of BC3, C3N and C3N4BC(3) and MoS2/C(3)N4 heterostructures are direct semiconductors with band gaps of 0.4 and 1.74 eV, respectively, while MoS2/C3N is a metal. Furthermore, the influence of strain and electric field on the electronic structure of these van der Waals heterostructures is investigated. The MoS2/BC3 heterostructure, for strains larger than -4%, transforms it into a metal where the metallic character is maintained for strains larger than -6%. The band gap decreases with increasing strain to 0.35 eV (at +2%), while for strain (>+6%) a direct-indirect band gap transition is predicted to occur. For the MoS2/C3N heterostructure, the metallic character persists for all strains considered. On applying an electric field, the electronic properties of MoS2/C3N4 are modified and its band gap decreases as the electric field increases. Interestingly, the band gap reaches 30 meV at +0.8 V/angstrom, and with increase above +0.8 V/angstrom, a semiconductor-to-metal transition occurs. Furthermore, we investigated effects of semi- and full-hydrogenation of MoS2/C3N and we found that it leads to a metallic and semiconducting character, respectively.

Abstract: An efficient procedure and computer program are outlined for fitting numerical X-ray and electron scattering factors with the correct inclusion of all physical constraints. The numerical electron scattering factors have been parameterized using five analytic non-relativistic hydrogen electron scattering factors as basis functions for 103 neutral atoms of the periodic table. The inclusion of the correct physical constraints in the electron scattering factor and its derived quantities allows the use of the new parameterization in different fields. In terms of quality of the fit, the proposed parameterization of the electron scattering factor is one order of magnitude better than the previous analytic fittings.

Abstract: We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$_2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$_2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.