6,322 research outputs found
Mechanisms of nonstoichiometry in HfN<sub>1-<i>x</i></sub>
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
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Oxygen diffusion in Sr<sub>0.75</sub>Y<sub>0.25</sub>CoO<sub>2.625</sub>: 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 He
We have investigated the intersubband transitions of surface state electrons
(SSE) on liquid 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 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 -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 -axis while contracting
the -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
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