A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina

A model for ionic and electronic grain boundary transport through thin films, scales or membranes with columnar grain structure is introduced. The grain structure is idealized as a lattice of identical hexagonal cells - a honeycomb pattern. Reactions with the environment constitute the boundary conditions and drive the transport between the surfaces. Time-dependent simulations solving the Poisson equation self-consistently with the Nernst-Planck flux equations for the mobile species are performed. In the resulting Poisson-Nernst-Planck system of equations, the electrostatic potential is obtained from the Poisson equation in its integral form by summation. The model is used to interpret alumina membrane oxygen permeation experiments, in which different oxygen gas pressures are applied at opposite membrane surfaces and the resulting flux of oxygen molecules through the membrane is measured. Simulation results involving four mobile species, charged aluminum and oxygen vacancies, electrons, and holes, provide a complete description of the measurements and insight into the microscopic processes underpinning the oxygen permeation of the membrane. Most notably, the hypothesized transition between p-type and n-type ionic conductivity of the alumina grain boundaries as a function of the applied oxygen gas pressure is observed in the simulations. The range of validity of a simple analytic model for the oxygen permeation rate, similar to the Wagner theory of metal oxidation, is quantified by comparison to the numeric simulations. The three-dimensional model we develop here is readily adaptable to problems such as transport in a solid state electrode, or corrosion scale growth

Spin-density wave Fermi surface reconstruction in underdoped YBa2Cu3O6+x

We consider the reconstruction expected for the Fermi surface of underdoped YBa2Cu3O6+x in the case of a collinear spin-density wave with a characteristic vector Q=(pi[1+/-2 delta],pi), assuming an incommensurability delta~0.06 similar to that found in recent neutron scattering experiments. A Fermi surface possibly consistent with the multiple observed quantum oscillation frequencies is obtained. From the low band masses expected using this model as compared with experiment, a uniform enhancement of the quasiparticle effective mass over the Fermi surface by a factor of ~7 is indicated. Further predictions of the Fermi surface topology are made, which may potentially be tested by experiment to indicate the relevance of this model to underdoped YBa2Cu3O6+x.Comment:

Analytical Hartree-Fock gradients for periodic systems

We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.Comment: accepted by International Journal of Quantum Chemistr

The NuSTAR View of the Seyfert 2 Galaxy NGC 4388

We present analysis of NuSTAR X-ray observations in the 3-79 keV energy band of the Seyfert 2 galaxy NGC 4388, taken in 2013. The broadband sensitivity of NuSTAR, covering the Fe K$\alpha$ line and Compton reflection hump, enables tight constraints to be placed on reflection features in AGN X-ray spectra, thereby providing insight into the geometry of the circumnuclear material. In this observation, we found the X-ray spectrum of NGC 4388 to be well described by a moderately absorbed power law with non-relativistic reflection. We fit the spectrum with phenomenological reflection models and a physical torus model, and find the source to be absorbed by Compton-thin material (N$_{H} = (6.5\pm0.8)\times10^{23}$ cm$^{-2}$) with a very weak Compton reflection hump (R $<$ 0.09) and an exceptionally large Fe K$\alpha$ line (EW $= 368^{+56}_{-53}$ eV) for a source with weak or no reflection. Calculations using a thin-shell approximation for the expected Fe K$\alpha$ EW indicate that an Fe K$\alpha$ line originating from Compton-thin material presents a possible explanation.Comment: 5 pages, 2 figures. Accepted for publication in Ap

Conjugative transfer frequencies of mef(A)-containing Tn1207.3 to macrolide-susceptible Streptococcus pyogenes belonging to different emm types

The aim of this study was to examine the gene transfer potential of mef(A)-containing Tn120.3 to macrolide-susceptible Streptococcus pyogenes belonging to different emm types. Using the filter mating technique, Tn1207.3 was transferred by conjugation to 23 macrolide-susceptible recipients representing 11 emm types. PCR analysis confirmed the presence of the mef(A) gene and the comEC junction regions of the Tn1207.3 insertion in resultant transconjugants. Significant variation was found in the transfer frequency of Tn1207.3 to different Strep. pyogenes strains, and this phenomenon may contribute to the differences in mef(A) frequency observed among clinical isolates. Significance and Impact of the Study: The spread of antimicrobial resistance among pathogenic bacteria is an important problem, but the mechanisms of horizontal transfer between strains and species are often poorly understood. For instance, little is known on how macrolide resistance spreads between strains of the human pathogen Strep. pyogenes and why certain strains more commonly display resistance than others. Here, we show that Strep. pyogenes strains vary greatly in their ability to acquire a transposon encoding macrolide resistance by horizontal gene transfer in vitro. These data provide a novel insight into the transfer of antibiotic resistance between bacterial strains and offer an explanation for the differences in the frequency of resistance determinates and resistance seen among clinical isolates. © 2014 The Authors Letters in Applied Microbiology

Single reconstructed Fermi surface pocket in an underdoped single layer cuprate superconductor

The observation of a reconstructed Fermi surface via quantum oscillations in hole-doped cuprates opened a path towards identifying broken symmetry states in the pseudogap regime. However, such an identification has remained inconclusive due to the multi-frequency quantum oscillation spectra and complications accounting for bilayer effects in most studies. We overcome these impediments with high resolution measurements on the structurally simpler cuprate HgBa2CuO4+d (Hg1201), which features one CuO2 plane per unit cell. We find only a single oscillatory component with no signatures of magnetic breakdown tunneling to additional orbits. Therefore, the Fermi surface comprises a single quasi-two-dimensional pocket. Quantitative modeling of these results indicates that biaxial charge-density-wave within each CuO2 plane is responsible for the reconstruction, and rules out criss-crossed charge stripes between layers as a viable alternative in Hg1201. Lastly, we determine that the characteristic gap between reconstructed pockets is a significant fraction of the pseudogap energy