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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlled and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Moving image analysis to the cloud: A case study with a genome-scale tomographic study

Over the last decade, the time required to measure a terabyte of microscopic imaging data has gone from years to minutes. This shift has moved many of the challenges away from experimental design and measurement to scalable storage, organization, and analysis. As many scientists and scientific institutions lack training and competencies in these areas, major bottlenecks have arisen and led to substantial delays and gaps between measurement, understanding, and dissemination. We present in this paper a framework for analyzing large 3D datasets using cloud-based computational and storage resources. We demonstrate its applicability by showing the setup and costs associated with the analysis of a genome-scale study of bone microstructure. We then evaluate the relative advantages and disadvantages associated with local versus cloud infrastructures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Magnetic and magneto-transport studies of substrate effect on the martensitic transformation in a NiMnIn shape memory alloy

The effect of substrates on the magnetic and transport properties of Ni{sub 2}Mn{sub 1.5}In{sub 0.5} ultra-thin films were studied theoretically and experimentally. High quality 8-nm films were grown by laser-assisted molecular beam epitaxy deposition. Magneto-transport measurements revealed that the films undergo electronic structure transformation similar to those of bulk materials at the martensitic transformation. The temperature of the transformation depends strongly on lattice parameters of the substrate. To explain this behavior, we performed DFT calculations on the system and found that different substrates change the relative stability of the ferromagnetic (FM) austenite and ferrimagnetic (FiM) martensite states. We conclude that the energy difference between the FM austenite and FiM martensite states in Ni{sub 2}Mn{sub 1.5}In{sub 0.5} films grown on MgO (001) substrates is ΔE = 0.20 eV per NiMnIn f.u, somewhat lower compared to ΔE = 0.24 eV in the bulk material with the same lattice parameters. When the lattice parameters of Ni{sub 2}Mn{sub 1.5}In{sub 0.5} film have values close to those of the MgO substrate, the energy difference becomes ΔE = 0.08 eV per NiMnIn f.u. These results suggest the possibility to control the martensitic transition in thin films through substrate engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study

In this study, we discuss the thermodynamic stability and magnetic property of zigzag triangular holes (ZTHs) in graphene based on the results of first-principles density functional theory calculations. We find that ZTHs with hydrogen-passivated edges in mixed sp 2 /sp 3 configurations (z 211 ) could be readily available at experimental thermodynamic conditions, but ZTHs with 100% sp 2 hydrogen-passivation (z 1 ) could be limitedly available at high temperature and ultra-high vacuum conditions. Graphene magnetization near the ZTHs strongly depends on the type and the size of the triangles. While metallic z 1 ZTHs exhibit characteristic edge magnetism due to the same-sublattice engineering, semiconducting z 211 ZTHs do show characteristic corner magnetism when the size is small < 2 nm. Our findings could be useful for experimentally tailoring metal-free carbon magnetism by simply fabricating triangular holes in graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Defects, stoichiometry, and electronic transport in SrTiO{sub 3-δ} epilayers: A high pressure oxygen sputter deposition study

SrTiO{sub 3} is not only of enduring interest due to its unique dielectric, structural, and lattice dynamical properties, but is also the archetypal perovskite oxide semiconductor and a foundational material in oxide heterostructures and electronics. This has naturally focused attention on growth, stoichiometry, and defects in SrTiO{sub 3}, one exciting recent development being such precisely stoichiometric defect-managed thin films that electron mobilities have finally exceeded bulk crystals. This has been achieved only by molecular beam epitaxy, however (and to a somewhat lesser extent pulsed laser deposition (PLD)), and numerous open questions remain. Here, we present a study of the stoichiometry, defects, and structure in SrTiO{sub 3} synthesized by a different method, high pressure oxygen sputtering, relating the results to electronic transport. We find that this form of sputter deposition is also capable of homoepitaxy of precisely stoichiometric SrTiO{sub 3}, but only provided that substrate and target preparation, temperature, pressure, and deposition rate are carefully controlled. Even under these conditions, oxygen-vacancy-doped heteroepitaxial SrTiO{sub 3} films are found to have carrier density, mobility, and conductivity significantly lower than bulk. While surface depletion plays a role, it is argued from particle-induced X-ray emission (PIXE) measurements of trace impurities in commercial sputtering targets that this is also due to deep acceptors such as Fe at 100's of parts-per-million levels. Comparisons of PIXE from SrTiO{sub 3} crystals and polycrystalline targets are shown to be of general interest, with clear implications for sputter and PLD deposition of this important material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, the formation of ice XI is kinetically hindered, and experimentally it is obtained by doping with KOH. Doping creates ionic defects that promote the migration of protons and the associated change in proton configuration. In this article, we mimic the effect of doping with a bias potential that enhances the formation of ionic defects in molecular dynamics simulations. The recombination of the ions thus formed proceeds through fast migration of the hydroxide along hydrogen bond loops, providing a physical and expedite way to change the proton configuration. Here, a key ingredient of this approach is a machine learning potential trained with density functional theory data and capable of modelling molecular dissociation. We exemplify the usefulness of this idea by studying the order-disorder transition using an appropriate order parameter that distinguishes the proton environments in ice Ih and XI. We calculate the changes in free energy, enthalpy, and entropy associated with the transition. Our estimated entropy agrees with experiment within the error bars of the calculation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Alterations in the relative abundance of Faecalibacterium prausnitzii correlate with changes in fecal calprotectin in patients with ileal Crohn’s disease: a longitudinal study [Increasing abundance of Faecalibacterium prausnitzii associated with a reduced degree of intestinal inflammation in Crohn’s disease: A longitudinal study]

Objectives: Crohn’s disease is characterized by a gut dysbiosis with decreased abundance of butyrate producers such as Faecalibacterium prausnitzii . Although F. prausnitzii secretes anti-inflammatory molecules, few studies have addressed the importance of F. prausnitzii in a longitudinal setting. We aimed to examine the relationship between temporal profiles of F. prausnitzii , the C. leptum group, overall butyrate production, and inflammatory activity. Material and methods: Fecal samples ( n = 59) were collected every third month from nine patients with ileal Crohn’s disease. The abundance of F. prausnitzii and C. leptum was quantified relative to the total amount of bacteria using quantitative-PCR. To assess butyrate production of gut microbiota, gene copy numbers of the butyryl-CoA:acetate-CoA transferase (BCoAT) gene were quantified by qPCR. The inflammatory activity was defined by fecal (f)-calprotectin. Results: No correlation between the relative abundance of F. prausnitzii , the C. leptum group, or copy numbers of the BCoAT gene, and f-calprotectin was observed in the total sample set. By analyzing alterations between consecutive samples, a negative correlation between changes in the relative abundance of F. prausnitzii and f-calprotectin was observed ( R = 0.39; p = .009). Changes in C. leptum ( R = 0.18, p = .23) and number of copies of the BCoAT gene ( R = 0.12; p = .42) did not correlate with f-calprotectin. Conclusions: There was an inverse correlation between temporal changes in the relative abundance of F. prausnitzii , but not overall butyrate producing capacity, and changes in inflammatory activity in ileal Crohn’s disease. These findings indicate that F. prausnitzii may play a role in gut homeostasis, even though causality is still to be demonstrated.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study

Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica zeolite BEA over the wide temperature and pressure ranges. For both water and methanol, their adsorptive capacity increases with increasing pressure and decreasing temperature. The onset of methanol adsorption occurs at much lower pressures than water adsorption at all temperatures. Our GCMC simulation results also indicate that the adsorption isotherms of methanol exhibit a gradual change with pressure while water adsorption shows a sharp first-order phase transition at low temperatures. To explore the effects of Si/Al ratio on adsorption, a series of GCMC simulations of water and methanol adsorption in zeolites HBEA with Si/Al=7, 15, 31, 63 were performed. As the Si/Al ratio decreases, the onsets of both water and methanol adsorption dramatically shift to lower pressures. The type V isotherm obtained for water adsorption in hydrophobic BEA progressively changes to type I isotherm with decreasing Si/Al ratio in hydrophilic HBEA. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

High pressure studies using two-stage diamond micro-anvils grown by chemical vapor deposition

Ultra-high static pressures have been achieved in the laboratory using a two-stage micro-ball nanodiamond anvils as well as a two-stage micro-paired diamond anvils machined using a focused ion-beam system. The two-stage diamond anvils’ designs implemented thus far suffer from a limitation of one diamond anvil sliding past another anvil at extreme conditions. We describe a new method of fabricating two-stage diamond micro-anvils using a tungsten mask on a standard diamond anvil followed by microwave plasma chemical vapor deposition (CVD) homoepitaxial diamond growth. A prototype two stage diamond anvil with 300 μm culet and with a CVD diamond second stage of 50 μm in diameter was fabricated. We have carried out preliminary high pressure X-ray diffraction studies on a sample of rare-earth metal lutetium sample with a copper pressure standard to 86 GPa. Furthermore, the micro-anvil grown by CVD remained intact during indentation of gasket as well as on decompression from the highest pressure of 86 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2013

CONSTRAINING JET PRODUCTION SCENARIOS BY STUDIES OF NARROW-LINE RADIO GALAXIES

We study a large sample of narrow-line radio galaxies (NLRGs) with extended radio structures. Using 1.4 GHz radio luminosities L {sub 1.4}, narrow optical emission line luminosities L {sub [OIII]} and L{sub H{sub {alpha}}}, as well as black hole masses M {sub BH} derived from stellar velocity dispersions measured from the optical spectra obtained with the Sloan Digital Sky Survey, we find that (1) NLRGs cover about four decades of the Eddington ratio, {lambda} {identical_to} L {sub bol}/L {sub Edd}{proportional_to}L {sub line}/M {sub BH}; (2) L {sub 1.4}/M {sub BH} strongly correlates with {lambda}; and (3) radio loudness, R{identical_to}L{sub 1.4}/L{sub line}, strongly anti-correlates with {lambda}. A very broad range of the Eddington ratio indicates that the parent population of NLRGs includes both radio-loud quasars (RLQs) and broad-line radio galaxies (BLRGs). The correlations they obey and their high jet production efficiencies favor a jet production model which involves the so-called magnetically choked accretion scenario. In this model, production of the jet is dominated by the Blandford-Znajek mechanism, and the magnetic fields in the vicinity of the central black hole are confined by the ram pressure of the accretion flow. Since large net magnetic flux accumulated in central regions of the accretion flow required by the model can take place only via geometrically thick accretion, we speculate that the massive, 'cold' accretion events associated with luminous emission-line active galactic nucleus can be accompanied by an efficient jet production only if preceded by a hot, very sub-Eddington accretion phase.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE HOMOGENEOUS STUDY OF TRANSITING SYSTEMS (HoSTS). I. THE PILOT STUDY OF WASP-13

We present the fundamental stellar and planetary properties of the transiting planetary system WASP-13 within the framework of the Homogeneous Study of Transiting Systems (HoSTS). HoSTS aims to derive the fundamental stellar (T{sub eff}, [Fe/H], M{sub *}, R{sub *}) and planetary (M{sub pl}, R{sub pl}, T{sub eq}) physical properties of known transiting planets using a consistent methodology and homogeneous high-quality data set. Four spectral analysis techniques are independently applied to a Keck+HIRES spectrum of WASP-13 considering two distinct cases: unconstrained parameters and constrained log g from transit light curves. We check the derived stellar temperature against that from a different temperature diagnostic based on an INT+IDS H{alpha} spectrum. The four unconstrained analyses render results that are in good agreement, and provide an improvement of 50% in the precision of T{sub eff}, and of 85% in [Fe/H] with respect to the WASP-13 discovery paper. The planetary parameters are then derived via the Monte Carlo Markov Chain modeling of the radial velocity and light curves, in iteration with stellar evolutionary models to derive realistic uncertainties. WASP-13 (1.187 {+-} 0.065 M{sub Sun }; 1.574 {+-} 0.048 R{sub Sun }) hosts a Saturn-mass, transiting planet (0.500 {+-} 0.037 M{sub Jup}; 1.407 {+-} 0.052 R{sub Jup}), and is at the end of its main-sequence lifetime (4-5.5 Gyr). Our analysis of WASP-13 showcases that both a detailed stellar characterization and transit modeling are necessary to well determine the fundamental properties of planetary systems, which are paramount in identifying and determining empirical relationships between transiting planets and their hosts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Improved methods for the study of hadronic physics from lattice QCD

The solution of quantum chromodynamics (QCD) on a lattice provides a first-principles method for understanding QCD in the low-energy regime, and is thus an essential tool for nuclear physics. The generation of gauge configurations, the starting point for lattice calculations, requires the most powerful leadership-class computers available. However, to fully exploit such leadership-class computing requires increasingly sophisticated methods for obtaining physics observables from the underlying gauge ensembles. In this paper, we describe a variety of recent methods that have been used to advance our understanding of the spectrum and structure of hadrons through lattice QCD.

Orginos, Konstantinos↗
DOE OSTI2014

Measurement of the cross-section of high transverse momentum vector bosons reconstructed as single jets and studies of jet substructure in pp collisions at √s = 7 TeV with the ATLAS detector

This article presents a measurement of the cross-section for high transverse momentum W and Z bosons produced in pp collisions and decaying to all-hadronic final states. The data used in the analysis were recorded by the ATLAS detector at the CERN Large Hadron Collider at a centre-of-mass energy of $\sqrt{s}=7\;{\rm Te}{\rm V}$ and correspond to an integrated luminosity of $4.6\;{\rm f}{{{\rm b}}^{-1}}$. The measurement is performed by reconstructing the boosted W or Z bosons in single jets. The reconstructed jet mass is used to identify the W and Z bosons, and a jet substructure method based on energy cluster information in the jet centre-of-mass frame is used to suppress the large multi-jet background. The cross-section for events with a hadronically decaying W or Z boson, with transverse momentum ${{p}_{{\rm T}}}\gt 320\;{\rm Ge}{\rm V}$ and pseudorapidity $|\eta |\lt 1.9$, is measured to be ${{\sigma }_{W+Z}}=8.5\pm 1.7$ pb and is compared to next-to-leading-order calculations. The selected events are further used to study jet grooming techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

VERY RAPID HIGH-AMPLITUDE GAMMA-RAY VARIABILITY IN LUMINOUS BLAZAR PKS 1510-089 STUDIED WITH FERMI-LAT

Here we report on the detailed analysis of the {gamma}-ray light curve of a luminous blazar PKS 1510-089 observed in the GeV range with the Large Area Telescope (LAT) on board the Fermi satellite during the period 2011 September-December. By investigating the properties of the detected three major flares with the shortest possible time binning allowed by the photon statistics, we find a variety of temporal characteristics and variability patterns. This includes a clearly asymmetric profile (with a faster flux rise and a slower decay) of the flare resolved on sub-daily timescales, a superposition of many short uncorrelated flaring events forming the apparently coherent longer-duration outburst, and a huge single isolated outburst unresolved down to the timescale of 3 hr. In the latter case we estimate the corresponding {gamma}-ray flux doubling timescale to be below 1 hr, which is extreme and never previously reported for any active galaxy in the GeV range. The other unique finding is that the total power released during the studied rapid and high-amplitude flares constitutes the bulk of the power radiatively dissipated in the source and a significant fraction of the total kinetic luminosity of the underlying relativistic outflow. Our analysis allows us to access directly the characteristic timescales involved in shaping the energy dissipation processes in the source, and to provide constraints on the location and the structure of the blazar emission zone in PKS 1510-089.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Theoretical and experimental studies of compression and shear deformation behavior of Osmium to 280 GPa

Abstract The compression behavior of osmium metal was investigated up to 280 GPa (volume compression V/V o = 0.725) under nonhydrostatic conditions at ambient temperature using angle dispersive axial x-ray diffraction (A-XRD) with a diamond anvil cell (DAC). In addition, shear strength of osmium was measured to 170 GPa using radial x-ray diffraction (R-XRD) technique in DAC. Both diffraction techniques in DAC employed platinum as an internal pressure standard. Density functional theory (DFT) calculations were also performed, and the computed lattice parameters and volumes under compression are in good agreement with the experiments. DFT predicts a monotonous increase in axial ratio ( c/a ) with pressure and the structural anomalies of less than 1% in ( c/a ) ratio reported below 150 GPa were not reproduced in theoretical calculations and hydrostatic measurements. The measured value of shear strength of osmium ( τ ) approaches a limiting value of 6 GPa above a pressure of 50 GPa in contrast to theoretical predictions of 24 GPa and is likely due to imperfections in polycrystalline samples. DFT calculations also enable the studies of shear and tensile deformations. The theoretical ideal shear stress is found along the (001)[1–10] shear direction with the maximal shear stress ∼24 GPa at critical strain ∼0.13.

Lin, Chia-Min↗