Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

Improving the superconducting properties of single grain Sm-Ba-Cu-O bulk superconductors fabricated in air by increased control of Sm/Ba substitution effects

The extreme sensitivity of Sm/Ba at high temperature in air becomes an obstacle to the fabrication of SmBCO single grains that exhibit stable and reliable superconducting properties. In this research, the superconducting properties of SmBCO single grains fabricated by top seeded melt growth (TSMG) from different batches of commercial SmBa2Cu3O 7-d (Sm-123) precursor powder using different processing atmospheres (air and 0.1% O2 in Ar), different processing methods (isothermal growth and continuous cooling) and different amounts of BaO2 content to suppress Sm/Ba substitution in air have been investigated in an attempt to understand fully the TSMG process for this system. As a result, based on extensive data, a novel and simple, low temperature post-annealing approach is proposed specifically to overcome the sensitivity of Tc to Sm/Ba substitution in order to simplify the fabrication of SmBCO and to increase its reliability with a view to the practical processing of these materials. Initial processing trials have been performed successfully to demonstrate the viability of the novel post-annealing process. © 2013 IOP Publishing Ltd.

Micro-architectured solids: From blast resistant structures to morphing wings

Classes of lattice material are reviewed, and their fracture response is explored in the context of the core of a sandwich panel. Attention is focussed on the strength of a sandwich plate with centre-cracked core made from an elastic-brittle square lattice. Predictions are summarised for the un-notched strength of the sandwiched core and for the fracture toughness of the lattice under remote tension, remote compression or remote shear. It is assumed that the lattice fails when the local stress in the cell walls attains the tensile or compressive strength of the solid, or when local buckling occurs. The local failure mechanism that dictates the unnotched strength may be different from that dictating the fracture toughness. Fracture mechanism maps are generated in order to reveal the dominant local failure mechanism for any given cell wall material.

Label-free detection of human prostate-specific antigen (hPSA) using film bulk acoustic resonators (FBARs)

Label-free detection of cancer biomarkers using low cost biosensors has promising applications in clinical diagnostics. In this work, ZnO-based thin film bulk acoustic wave resonators (FBARs) with resonant frequency of ∼1.5 GHz and mass sensitivity of 0.015 mg/m2 (1.5 ng/cm2) have been fabricated for their deployment as biosensors. Mouse monoclonal antibody, anti-human prostate-specific antigen (Anti-hPSA) has been used to bind human prostate-specific antigen (hPSA), a model cancer used in this study. Ellipsometry was used to characterize and optimise the antibody adsorption and antigen binding on gold surface. It was found that the best amount of antibody at the gold surface for effective antigen binding is around 1 mg/m2, above or below which resulted in the reduced antigen binding due to either the limited binding sites (below 1 mg/m2) or increased steric effect (above 1 mg/m2). The FBAR data were in good agreement with the data obtained from ellipsometry. Antigen binding experiments using FBAR sensors demonstrated that FBARs have the capability to precisely detect antigen binding, thereby making FBARs an attractive low cost alternative to existing cancer diagnostic sensors. © 2013 Elsevier B.V.

An analysis of competing toughening mechanisms in layered and particulate solids

The relative potency of common toughening mechanisms is explored for layered solids and particulate solids, with an emphasis on crack multiplication and plasticity. First, the enhancement in toughness due to a parallel array of cracks in an elastic solid is explored, and the stability of co-operative cracking is quantified. Second, the degree of synergistic toughening is determined for combined crack penetration and crack kinking at the tip of a macroscopic, mode I crack; specifically, the asymptotic problem of self-similar crack advance (penetration mode) versus 90 ° symmetric kinking is considered for an isotropic, homogeneous solid with weak interfaces. Each interface is treated as a cohesive zone of finite strength and toughness. Third, the degree of toughening associated with crack multiplication is assessed for a particulate solid comprising isotropic elastic grains of hexagonal shape, bonded by cohesive zones of finite strength and toughness. The study concludes with the prediction of R-curves for a mode I crack in a multi-layer stack of elastic and elastic-plastic solids. A detailed comparison of the potency of the above mechanisms and their practical application are given. In broad terms, crack tip kinking can be highly potent, whereas multiple cracking is difficult to activate under quasi-static conditions. Plastic dissipation can give a significant toughening in multi-layers especially at the nanoscale. © 2013 Springer Science+Business Media Dordrecht.

Mathematical model for solids transport power in a decanter centrifuge

A mathematical model of the transport of sedimented solids within a decanter centrifuge has been developed. The primary purpose of the model is to calculate the power, torque and axial force required for the scroll to transport the solids along the bowl. The model is presented in a non-dimensional form and the procedure for implementing the model is included. The model is compared to test data from an existing publication; there was good agreement between the model and data. Example results are presented in the form of graphs to illustrate the influence of key parameters. © 2013 Elsevier Ltd.

Polarization switching induced decrease of bulk resistivity in ferroelectric Pb(Zr0.45Ti0.55)O3 thin films and a method to improve their fatigue endurance

Significant reduction of the bulk resistivity in a ferroelectric Pb(Zr 0.45Ti0.55)O3 thin film is observed before the remnant polarization started to decrease noticeably at the onset of its fatigue switching process. It is associated with the increase of charge carriers within the central bulk region of the film. The decrease of bulk resistivity would result in the increase of Joule heating effect, improving the temperature of the thin film, which is evaluated by the heat conduction analysis. The Joule heating effect in turn accelerates the polarization reduction, i.e. fatigue. Enhancing the heat dissipation of a ferroelectric capacitor is shown to be able to improve the device's fatigue endurance effectively. © 2013 Chinese Physical Society and IOP Publishing Ltd.

800V lateral IGBT in bulk Si for low power compact SMPS applications

An 800V rated lateral IGBT for high frequency, low-cost off-line applications has been developed. The LIGBT features a new method of adjusting the bipolar gain, based on a floating N+ stripe in front of the P+ anode/drain region. The floating N+ layer enhances the carrier recombination at the anode/drain side of the drift region resulting in a very significant decrease in the turn-off speed and substantially lower overall losses. Switching speeds as low as 140ns at 25oC and 300ns at 125oC have been achieved with corresponding equivalent Rdson at 125oC below 90mω.cm2. A fully operational AC-DC converter using a controller with an integrated LIGBT+depletion mode MOSFET chip has been designed and qualified in plastic SOP8 packages and used in 5W, 65kHz SMPS applications. The device is fabricated in 0.6μm bulk silicon CMOS technology without any additional masking steps. © 2013 IEEE.

Effects of buffer layer properties and annealing process on bulk heterojunction morphology and organic solar cell performance

The performance of polymer-fullerene bulk heterojunction (BHJ) solar cells is strongly dependent on the vertical distribution of the donor and acceptor regions within the BHJ layer. In this work, we investigate in detail the effect of the hole transport layer (HTL) physical properties and the thermal annealing on the BHJ morphology and the solar cell performance. For this purpose, we have prepared solar cells with four distinct formulations of poly(3,4- ethylenedioxythiophene) poly(styrenesulfonate) (PEDOT:PSS) buffer layers. The samples were subjected to thermal annealing, applied either before (pre-annealing) or after (post-annealing) the cathode metal deposition. The effect of the HTL and the annealing process on the BHJ ingredient distribution - namely, poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl C61 butyric acid methyl ester (PCBM) - has been studied by spectroscopic ellipsometry and atomic force microscopy. The results revealed P3HT segregation at the top region of the films, which had a detrimental effect on all pre-annealed devices, whereas PCBM was found to accumulate at the bottom interface. This demixing process depends on the PEDOT:PSS surface energy; the more hydrophilic the surface the more profound is the vertical phase separation within the BHJ. At the same time those samples suffer from high recombination losses as evident from the analysis of the J-V measurements obtained in the dark. Our results underline the significant effect of the HTL-active and active-ETL (electron transport layer) interfacial composition that should be taken into account during the optimization of all polymer-fullerene solar cells. © 2012 The Royal Society of Chemistry.

Non-destructive optical characterization of phase separation in bulk heterojunction organic photovoltaic cells

The dithiophene donor-acceptor copolymers that are bridged either with carbon (C-PCPDTBT) or silicon atoms (Si-PCPDTBT) belong to a promising family of materials for use in photoactive layers for organic photovoltaic cells (OPVs). In this work, we implement the non-destructive Spectroscopic Ellipsometry technique in the near infrared to the far ultraviolet spectral region in combination with advanced theoretical modeling to investigate the vertical distribution of the C-PCPDTBT and Si-PCPDTBT polymer and fullerene ([6,6]-phenyl C71-butyric acid methyl ester - PC70BM) phases in the blend, as well as the effect of the polymer-to-fullerene ratio on the distribution mechanism. It was found that the C-PCPDTBT:PC70BM blends have donor-enriched top regions and acceptor-enriched bottom regions, whereas the donor and acceptor phases are more homogeneously intermixed in the Si-PCPDTBT:PC70BM blends. We suggest that the chemical incompatibility of the two phases as expressed by the difference in their surface energy, may be a key element in promoting the segregation of the lower surface phase to the top region of the photoactive layer. We found that the increase of the photoactive layer thickness reduces the polymer enrichment at the cathode, producing a more homogeneous phase distribution of donor and acceptor in the bulk that leads to the increase of the OPV efficiency. © 2014 Elsevier B.V.