Article on the first-principles theory of correlated transport through nanojunctions.

Pendeo-epitaxy has been applied to nonpolar a-plane GaN layers in order to observe if such process will lead to defect reduction in comparison with direct growth on this plane. Uncoalesced and coalesced a-plane GaN layers with thicknesses 2{micro}m and 12{micro}m, respectively have been studied by conventional and high resolution electron microscopy. The following structural defects have been observed in pendeo-epitaxial layers: (1) basal stacking faults, (2) threading dislocations and (3) prismatic stacking faults. Drastic decrease of threading dislocation density and stacking faults have been observed in 'wing' areas with respect to 'seed' areas. Cross-section images reveal cracks and voids at the areas where two coalesced wings meet each other. High resolution electron microscopy shows that the majority of stacking faults are low-energy planar defects of the types I{sub 1}, I{sub 2} and I{sub 3}. The I{sub 3} type basal stacking fault, predicted theoretically, has been observed experimentally for the first time.

For astrophysical applications, as well as modeling laser-produced plasmas, there is a continual need for equation-of-state data over a wide domain of physical conditions. This paper presents algorithmic aspects for computing the Helmholtz free energy of plasma electrons for temperatures spanning from a few Kelvin to several KeV, and densities ranging from essentially isolated ion conditions to such large compressions that most bound orbitals become delocalized. The objective is high precision results in order to compute pressure and other thermodynamic quantities by numerical differentiation. This approach has the advantage that internal thermodynamic self-consistency is ensured, regardless of the specific physical model, but at the cost of very stringent numerical tolerances for each operation. The computational aspects we address in this paper are faced by any model that relies on input from the quantum mechanical spectrum of a spherically symmetric Hamiltonian operator. The particular physical model we employ is that of INFERNO; of a spherically averaged ion embedded in jellium. An overview of PURGATORIO, a new implementation of the INFERNO equation of state model, is presented. The new algorithm emphasizes a novel decimation scheme for automatically resolving the structure of the continuum density of states, circumventing limitations of the pseudo-R matrix …

We investigate the potential for CO2 monitoring in thenear-surface environment as an approach to exploration for hiddengeothermal systems. Numerical simulations of CO2 migration from a modelhidden geothermal system show that CO2 concentrations can reach highlevels in the shallow subsurface even for relatively low CO2 fluxes.Therefore, subsurface measurements offer an advantage over above-groundmeasurements which are affected by winds that rapidly disperse CO2. Tomeet the challenge of detecting geothermal CO2 emissions within thenatural background variability of CO2, we propose an approach thatintegrates available detection and monitoring techniques with statisticalanalysis and modeling.

A growing trend in developing large and complex applications on today's Teraflop scale computers is to integrate stand-alone and/or semi-independent program components into a comprehensive simulation package. One example is the Community Climate System Model which consists of atmosphere, ocean, land-surface and sea-ice components. Each component is semi-independent and has been developed at a different institution. We study how this multi-component, multi-executable application can run effectively on distributed memory architectures. For the first time, we clearly identify five effective execution modes and develop the MPH library to support application development utilizing these modes. MPH performs component-name registration, resource allocation and initial component handshaking in a flexible way.

Symbioses between cnidarians and dinoflagellates in the genus Symbiodinium are widespread in the marine environment. The importance of this symbiosis to reef-building corals and reef nutrient and carbon cycles is well documented, but little is known about the mechanisms by which the partners establish and regulate the symbiosis. Because the dinoflagellate symbionts live inside the cells of their host coral, the interactions between the partners occur on cellular and molecular levels, as each partner alters the expression of genes and proteins to facilitate the partnership. These interactions can examined using high-throughput techniques that allow thousands of genes to be examined simultaneously. We are developing the groundwork so that we can use DNA microarray profiling to identify genes involved in the Montastraea faveolata and Acropora palmata symbioses. Here we report results from the initial steps in this microarray initiative, that is, the construction of cDNA libraries from 4 of 16 target stages, sequencing of 3450 cDNA clones to generate Expressed Sequenced Tags (ESTs), and annotation of the ESTs to identify candidate genes to include in the microarrays. An understanding of how the coral-dinoflagellate symbiosis is regulated will have implications for atmospheric and ocean sciences, conservation biology, the study and diagnosis of …

Arc and glow discharges are defined based on their cathode processes. Arcs are characterized by collective electron emission, which can be stationary with hot cathodes (thermionic arcs), or non-stationary with cold cathodes (cathodic arcs). A brief review on cathodic arc properties serves as the starting point to better understand arcing phenomena in sputtering. Although arcing occurs in both metal and reactive sputtering, it is more of an issue in the reactive case. Arcing occurs if sufficiently high field strength leads to thermal runaway of an electron emission site. The role of insulating layers and surface potential adjustment through current leakage is highlighted. In the situation of magnetron sputtering with ''racetrack'', the need for a model with two spatial dimensions is shown. In many cases, arcing is initiated by breakdown of dielectric layers and inclusions. It is most efficiently prevented if formation and excessive charge-up of dielectric layers and inclusions can be avoided.

The KDP crystals present in the final optics assembly at the National Ignition Facility (NIF) are used for conversion of infrared laser light beam into ultraviolet. The conversion is highest for a certain incident angle, the alignment of which is determined from the position of the back reflection beam, which exhibits a distinct characteristics shape. When a phase plate device is introduced before the final assembly to increase the uniformity of the beam, the back reflection pattern changes drastically. The algorithm which is best for tracking the special shaped beam is no longer suitable to track the phase modified beam. The work presented here discusses our detection schemes for both the situations. In particular, we demonstrate how the algorithm senses the modified beam using a newly proposed criterion of ''correlation peak pedestal area'' and execute an alternate algorithm in real time without operator intervention. This new algorithm continuously tracks the beam pattern to guarantee reliable and repeatable sensing. Results from simulation and real world implementation of the algorithm at the NIF facility are presented.

Matrix diffusion is an important mechanism for solutetransport in fractured rock. We recently conducted a literature survey onthe effective matrix diffusion coefficient, Dem, a key parameter fordescribing matrix diffusion processes at the field scale. Forty fieldtracer tests at 15 fractured geologic sites were surveyed and selectedfor study, based on data availability and quality. Field-scale Dem valueswere calculated, either directly using data reported in the literature orby reanalyzing the corresponding field tracer tests. Surveyed dataindicate that the effective-matrix-diffusion-coefficient factor FD(defined as the ratio of Dem to the lab-scale matrix diffusioncoefficient [Dem]of the same tracer) is generally larger than one,indicating that the effective matrix diffusion coefficient in the fieldis comparatively larger than the matrix diffusion coefficient at therock-core scale. This larger value could be attributed to the manymass-transfer processes at different scales in naturally heterogeneous,fractured rock systems. Furthermore, we observed a moderate trend towardsystematic increase in the emDFmDDF value with observation scale,indicating that the effective matrix diffusion coefficient is likely tobe statistically scale dependent. The FD value ranges from 1 to 10,000for observation scales from 5 to 2,000 m. At a given scale, the FD valuevaries by two orders of magnitude, reflecting the influence of differingdegrees of fractured rock heterogeneity at different …

The precise value of the thermal capture cross section of238U is uncertain, and evaluated cross sections from various sourcesdiffer by more than their assigned uncertainties. A number of theoriginal publications have been reviewed to assess the discrepant data,corrections were made for more recent standard cross sections andotherconstants, and one new measurement was analyzed. Due to the strongcorrelations in activation measurements, the gamma-ray emissionprobabilities from the beta decay of 239Np were also analyzed. As aresult of the analysis, a value of 2.683 +- 0.012 barns was derived forthe thermal capture cross section of 238U. A new evaluation of thegamma-ray emission probabilities from 239Np decay was alsoundertaken.

Characterizing percolation patterns in unsaturated zones hasposed a greater challenge to numerical modeling investigations thancomparable saturated zone studies, because of the heterogeneous nature ofunsaturated media as well as the great number of variables impactingunsaturated zone flow. This paper presents an integrated modelingmethodology for quantitatively characterizing percolation patterns in theunsaturated zone of Yucca Mountain, Nevada, a proposed undergroundrepository site for storing high-level radioactive waste. It takes intoaccount the multiple coupled processes of air, water, heat flow andchemical isotopic transport in Yucca Mountain s highly heterogeneous,unsaturated fractured tuffs. The modeling approach integrates a widevariety of moisture, pneumatic, thermal, and isotopic geochemical fielddata into a comprehensive three-dimensional numerical model for modelinganalyses. Modeling results are examined against different types offield-measured data and then used to evaluate different hydrogeologicalconceptual models and their results of flow patterns in the unsaturatedzone. In particular, this integration model provides a much clearerunderstanding of percolation patterns and flow behavior through theunsaturated zone, both crucial issues in assessing repositoryperformance. The integrated approach for quantifying Yucca Mountain sflow system is also demonstrated to provide a comprehensive modeling toolfor characterizing flow and transport processes in complex subsurfacesystems.

The morphology of Si{sub 1-Y} Ge{sub Y}:H films in the range of Y=0.23 to 0.9 has been studied by AFM. The films were deposited by Low Frequency (LF) PE CVD at substrate temperature T{sub s}=300 C and discharge frequency f=110 kHz from silane+germane mixture with and without, Ar and H{sub 2} dilution. The films were deposited on silicon and glass substrates. AFM images were taken and analyzed for 2 x 2 mm{sup 2} area. All the images demonstrated ''grain'' like structure, which was characterized by the height distribution function F(H) average roughness <H>, standard height deviation Rq, lateral correlation length L{sub c} area distribution function F(s), mean grain area <s>, diameter distribution function F(d), and mean grain diameter <d>. The roughness <H> of the films monotonically increases with Y for all dilutions, but more significantly in the films deposited without dilution. L{sub c} continuously grows with Y in the films deposited without dilution, while more complex behavior L{sub c}(Y) is observed in the films deposited with H- or Ar dilution. The sharpness of F(H) characterized by curtosis {gamma} depends on dilution and the sharpest F(H) are for the films deposited with Ar ({gamma}=5.30,Y=0.23) and without dilution ({gamma}=4.3, Y=0.45). Isothermal annealing …

Reduced order models are used extensively in many areas of science and engineering for simulation, design, and control. Reduction techniques for nonlinear dynamical systems produce models that depend strongly on the nominal set of parameters for which the reduction is carried out. In this paper we address the following two questions: 'What is the effect of perturbations in the problem parameters on the output functional of a nonlinear dynamical system?' and 'To what extent does the reduced order model capture this effect?'

The authors have studied the {sup 3}P{sub J} ({chi}{sub e}) states of charmonium in formation by antiproton-proton annihilations in experiment E835 at the Fermilab Antiproton Source. The authors report new measurements of the mass, width, and B({chi}{sub cJ} {yields} {bar p}p) x {Lambda}({chi}{sub eJ} {yields} J/{psi} + anything) for the {chi}{sub c1} and {chi}{sub c2} by means of the inclusive reaction {bar p}p {yields} {chi}{sub cJ} {yields} J/{psi} + anything {yields} (e{sup +}e{sup -}) + anything. Using the subsample of events where {chi}{sub cJ} {yields} {gamma} + J/{psi} {yields} {gamma} + (e{sup +}e{sup -}) is fully reconstructed, we derive B({chi}{sub cJ} {yields} {bar p}p) x {Lambda}({chi}{sub cJ} {yields} J/{psi} + {gamma}). They summarize the results of the E760 (updated) and E835 measurements of mass, width and B({chi}{sub cJ} {yields} {bar p}p){Lambda}({chi}{sub cJ} {yields} J/{psi} + {gamma}) (J = 0,1,2) and discuss the significance of these measurements.

Molecular dynamics simulations of a bulk melts of polydimethylsiloxane (PDMS) are utilized to study chain conformation and ordering under constant uniaxial tension. We find that large extensions induce chain ordering in the direction of applied tension. We also find that voids are created via a cavitation mechanism. This study represents a validation of the current model for PDMS and benchmark for the future study of mechanical properties of PDMS melts enriched with fillers under tension.

First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in transition metals and alloys within density-functional quantum mechanics. In central bcc transition metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions. Selected applications to multiscale modeling discussed here include dislocation core structure and mobility, atomistically informed dislocation dynamics simulations of plasticity, and thermoelasticity and high-pressure strength modeling. Recent algorithm improvements have provided a more general matrix representation of MGPT beyond canonical bands, allowing improved accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed for dynamic simulations, and the still-in-progress development of temperature-dependent potentials.

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The production of defect-free mask blanks, and the development of techniques for inspecting and qualifying EUV mask blanks, remains a key challenge for EUV lithography. In order to ensure a reliable supply of defect-free mask blanks, it is necessary to develop techniques to reliably and accurately detect defects on un-patterned mask blanks. These inspection tools must be able to accurately detect all critical defects whilst simultaneously having the minimum possible false-positive detection rate. There continues to be improvement in high-speed non-actinic mask blank inspection tools, and it is anticipated that these tools can and will be used by industry to qualify EUV mask blanks. However, the outstanding question remains one of validating that non-actinic inspection techniques are capable of detecting all printable EUV defects. To qualify the performance of non-actinic inspection tools, a unique dual-mode EUV mask inspection system has been installed at the Advanced Light Source (ALS) synchrotron at Lawrence Berkeley National Laboratory. In high-speed inspection mode, whole mask blanks are scanned for defects using 13.5-nm wavelength light to identify and map all locations on the mask that scatter a significant amount of EUV light. In imaging, or defect review mode, a zone plate is placed in the reflected …

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Expressions for small-angle multiple intrabeam scattering (IBS) emittance growth rates are normally expressed through integrals, which require a numeric evaluation at various locations of the accelerator lattice. In this paper, I demonstrate that the IBS growth rates can be presented in closed-form expressions with the help of the so-called symmetric elliptic integral. This integral can be evaluated numerically by a very efficient recursive method by employing the duplication theorem. Several examples of IBS rates for a smooth-lattice approximation, equal transverse temperatures and plasma temperature relaxation are given.

Paper for the 2005 National Hydrogen Association conference provides an overview of the U.S. Department of Energy's Controlled Hydrogen Fleet and Infrastructure Demonstration and Validation Project.

The Improbability Scale (IS) is proposed as a way of communicating to the general public the improbability (and by implication, the probability) of events predicted as the result of scientific research. Through the use of the Improbability Scale, the public will be able to evaluate more easily the relative risks of predicted events and draw proper conclusions when asked to support governmental and public policy decisions arising from that research.

The extent to which finite element models of partially buried nuclear power plant structures may be used to compute seismic induced wall pressures is investigated in this paper. Stresses in three dimensional finite elements modeling the soil adjacent to the structure are used and stresses in these elements are used to evaluate wall pressures. Depths of burial of the structure varying from 1/4 to 1 times the height of the structure are considered. The SASSI computer code is used to perform the analyses. The wall pressures for the shallower depths of burial are found to depend on the inertial interaction loads, while the pressures for the deeper embedded structures are found to depend on kinematic interaction loads. The input ground motion for the study has a ZPA equal to 0.3 g. The maximum wall pressures are examined to determine whether non linear effects (separation of the wall and soil or slippage of the soil relative to the wall) are important. Non-linear effects are found to occur for depths of burial less than one half of the height and are found to occur over one half of the buried depth.