Mechanisms of nonstoichiometry in HfN_1-<i>x</i>

Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN1-x, 0 ≤ X ≤ 0.25. It is predicted that a mechanism assuming simple distributions of nitrogen vacancies can accurately describe the variation in the experimentally observed lattice parameter with respect to the nitrogen nonstoichiometry. Although the lattice parameter changes are remarkably small across the whole nonstoichiometry range, the variations in the bulk modulus are much greater

Overcoming the false-minima problem in direct methods: Structure determination of the packaging enzyme P4 from bacteriophage φ13

The problems encountered during the phasing and structure determination of the packaging enzyme P4 from bacteriophage φ13 using the anomalous signal from selenium in a single-wavelength anomalous dispersion experiment (SAD) are described. The oligomeric state of P4 in the virus is a hexamer (with sixfold rotational symmetry) and it crystallizes in space group C2, with four hexamers in the crystallographic asymmetric unit. Current state-of-the-art ab initio phasing software yielded solutions consisting of 96 atoms arranged as sixfold symmetric clusters of Se atoms. However, although these solutions showed high correlation coefficients indicative that the substructure had been solved, the resulting phases produced uninterpretable electron-density maps. Only after further analysis were correct solutions found (also of 96 atoms), leading to the eventual identification of the positions of 120 Se atoms. Here, it is demonstrated how the difficulties in finding a correct phase solution arise from an intricate false-minima problem. © 2005 International Union of Crystallography - all rights reserved

The sub-millimeter properties of broad absorption line quasars

We have carried out the first systematic survey of the sub-millimeter properties of broad absorption line (BAL) quasars. 30 BAL quasars drawn from a homogeneously selected sample from the Sloan Digital Sky Survey at redshifts 2<z<2.6 were observed with the SCUBA array at the JCMT to a typical rms sensitivity of 2.5 mJy. Eight quasars were detected at > 2 sigma significance, four of which are at > 3 sigma significance. The far-infrared luminosities of these quasars are > 10^{13} L_solar. There is no correlation of sub-millimeter flux with either the strength of the broad absorption feature or with absolute magnitude in our sample. We compare the sub-millimeter flux distribution of the BAL quasar sample with that of a sample of quasars which do not show BAL features in their optical spectra and find that the two are indistinguishable. BAL quasars do not have higher sub-millimeter luminosities than non-BAL quasars. These findings are consistent with the hypothesis that all quasars would contain a BAL if viewed along a certain line-of-sight. The data are inconsistent with a model in which the BAL phenomenon indicates a special evolutionary stage which co-incides with a large dust mass in the host galaxy and a high sub-millimeter luminosity. Our work provides constraints on alternative evolutionary explanations of BAL quasars.Comment: 8 pages, 2 figures, ApJ, in pres

Oxygen diffusion in Sr_0.75Y_0.25CoO_2.625: a molecular dynamics study

Oxygen diffusion in Sr0.75Y0.25CoO2.625 is investigated using molecular dynamics simulations in conjunction with an established set of Born model potentials. We predict an activation energy of diffusion for 1.56 eV in the temperature range of 1000-1400 K. We observe extensive disordering of the oxygen ions over a subset of lattice sites. Furthermore, oxygen ion diffusion both in the a-b plane and along the c axis requires the same set of rate-limiting ion hops. It is predicted that oxygen transport in Sr0.75Y0.25CoO2.625 is therefore isotropic

The space physics environment data analysis system (SPEDAS)

With the advent of the Heliophysics/Geospace System Observatory (H/GSO), a complement of multi-spacecraft missions and ground-based observatories to study the space environment, data retrieval, analysis, and visualization of space physics data can be daunting. The Space Physics Environment Data Analysis System (SPEDAS), a grass-roots software development platform (www.spedas.org), is now officially supported by NASA Heliophysics as part of its data environment infrastructure. It serves more than a dozen space missions and ground observatories and can integrate the full complement of past and upcoming space physics missions with minimal resources, following clear, simple, and well-proven guidelines. Free, modular and configurable to the needs of individual missions, it works in both command-line (ideal for experienced users) and Graphical User Interface (GUI) mode (reducing the learning curve for first-time users). Both options have “crib-sheets,” user-command sequences in ASCII format that can facilitate record-and-repeat actions, especially for complex operations and plotting. Crib-sheets enhance scientific interactions, as users can move rapidly and accurately from exchanges of technical information on data processing to efficient discussions regarding data interpretation and science. SPEDAS can readily query and ingest all International Solar Terrestrial Physics (ISTP)-compatible products from the Space Physics Data Facility (SPDF), enabling access to a vast collection of historic and current mission data. The planned incorporation of Heliophysics Application Programmer’s Interface (HAPI) standards will facilitate data ingestion from distributed datasets that adhere to these standards. Although SPEDAS is currently Interactive Data Language (IDL)-based (and interfaces to Java-based tools such as Autoplot), efforts are under-way to expand it further to work with python (first as an interface tool and potentially even receiving an under-the-hood replacement). We review the SPEDAS development history, goals, and current implementation. We explain its “modes of use” with examples geared for users and outline its technical implementation and requirements with software developers in mind. We also describe SPEDAS personnel and software management, interfaces with other organizations, resources and support structure available to the community, and future development plans.Published versio

Structure of the X-ray Emission from the Jet of 3C 273

We present images from five observations of the quasar 3C 273 with the Chandra X-ray Observatory. The jet has at least four distinct features which are not resolved in previous observations. The first knot in the jet (A1) is very bright in X-rays. Its X-ray spectrum is well fitted with a power law with alpha = 0.60 +/- 0.05. Combining this measurement with lower frequency data shows that a pure synchrotron model can fit the spectrum of this knot from 1.647 GHz to 5 keV (over nine decades in energy) with alpha = 0.76 +/- 0.02, similar to the X-ray spectral slope. Thus, we place a lower limit on the total power radiated by this knot of 1.5e43 erg/s; substantially more power may be emitted in the hard X-ray and gamma-ray bands. Knot A2 is also detected and is somewhat blended with knot B1. Synchrotron emission may also explain the X-ray emission but a spectral bend is required near the optical band. For knots A1 and B1, the X-ray flux dominates the emitted energy. For the remaining optical knots (C through H), localized X-ray enhancements that might correspond to the optical features are not clearly resolved. The position angle of the jet ridge line follows the optical shape with distinct, aperiodic excursions of +/-1 deg from a median value of -138.0deg. Finally, we find X-ray emission from the ``inner jet'' between 5 and 10" from the core.Comment: 10 pages, 5 figures; accepted for publication in the Astrophysical Journal Letters. For the color image, see fig1.ps or http://space.mit.edu/~hermanm/papers/3c273/fig1.jp

Microwave Absorption of Surface-State Electrons on Liquid 3^3He

We have investigated the intersubband transitions of surface state electrons (SSE) on liquid $^3$He induced by microwave radiation at temperatures from 1.1 K down to 0.01 K. Above 0.4 K, the transition linewidth is proportional to the density of $^3$He vapor atoms. This proportionality is explained well by Ando's theory, in which the linewidth is determined by the electron - vapor atom scattering. However, the linewidth is larger than the calculation by a factor of 2.1. This discrepancy strongly suggests that the theory underestimates the electron - vapor atom scattering rate. At lower temperatures, the absorption spectrum splits into several peaks. The multiple peak structure is partly attributed to the spatial inhomogeneity of the static holding electric field perpendicular to the electron sheet.Comment: 15 pages, 7 figures, submitted to J. Phys. Soc. Jp

From solid solution to cluster formation of Fe and Cr in α\alpha-Zr

To understand the mechanisms by which Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, a combination of experimental (atom probe tomography, x-ray diffraction and thermoelectric power measurements) and modelling (density functional theory) techniques are employed to investigate the non-equilibrium solubility and clustering of Fe and Cr in binary Zr alloys. Cr occupies both interstitial and substitutional sites in the {\alpha}-Zr lattice, Fe favours interstitial sites, and a low-symmetry site that was not previously modelled is found to be the most favourable for Fe. Lattice expansion as a function of alloying concentration (in the dilute regime) is strongly anisotropic for Fe additions, expanding the $c$-axis while contracting the $a$-axis. Defect clusters are observed at higher solution concentrations, which induce a smaller amount of lattice strain compared to the dilute defects. In the presence of a Zr vacancy, all two-atom clusters are more soluble than individual point defects and as many as four Fe or three Cr atoms could be accommodated in a single Zr vacancy. The Zr vacancy is critical for the increased solubility of defect clusters, the implications for irradiation induced microstructure changes in Zr alloys are discussed.Comment: 15 pages including figure, 9 figures, 2 tables. Submitted for publication in Acta Mater, Journal of Nuclear Materials (2015