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At least 757 records · Page 42

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DOE OSTI2016

In-situ visualization of stress-dependent bulk magnetic domain formation by neutron grating interferometry

The performance and degree of efficiency of industrial transformers are directly influenced by the magnetic properties of high-permeability steel laminations (HPSLs). Industrial transformer cores are built of stacks of single HPSLs. While the insulating coating on each HPSL reduces eddy-current losses in the transformer core, the coating also induces favorable inter-granular tensile stresses that significantly influence the underlying magnetic domain structure. Here, we show that the neutron dark-field image can be used to analyze the influence of the coating on the volume and supplementary surface magnetic domain structures. To visualize the stress effect of the coating on the bulk domain formation, we used an uncoated HPSL and stepwise increased the applied external tensile stress up to 20 MPa. We imaged the domain configuration of the intermediate stress states and were able to reproduce the original domain structure of the coated state. Furthermore, we were able to visualize how the applied stresses lead to a refinement of the volume domain structure and the suppression and reoccurrence of supplementary domains.

36 MATERIALS SCIENCE↗

DOE OSTI2016

The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO{sub 2} core-shell nano-crystals: A (time dependent)density functional theory study

Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO{sub 2} core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si{sup n+}, n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. In this work, Si-SiO{sub 2} NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO{sub 2} transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Solid-solution stability and preferential site-occupancy in (R-R′){sub 2}Fe{sub 14}B compounds

The rare-earth (R) uniaxial anisotropy of R{sub 2}Fe{sub 14}B compounds with magnetic R atoms (e.g., Nd or Pr) is at the origin of the exceptional hard magnetic properties achieved in magnets based on these compounds. The uniaxial anisotropy found in Ce{sub 2}Fe{sub 14}B is attributed mainly to the magnetism of Fe. Ce is the most abundant R element and there has been much recent effort to fabricate magnets in which Ce is partially substituted for Nd. In the present neutron study of (R{sub 1−x}Ce{sub x}){sub 2}Fe{sub 14}B (R = La or Nd), Ce is found to enter the R{sub 2}Fe{sub 14}B phase over the entire composition range. The crystallographic parameters decrease with increasing Ce content and the Ce atoms preferentially occupy the smaller 4f sites. It is concluded that Ce in these (RR′){sub 2}Fe{sub 14}B compounds essentially maintains the intermediate valence character found in Ce{sub 2}Fe{sub 14}B. It is proposed that, in this intermediate valence state, Ce weakly contributes to uniaxial anisotropy, thus making a link with the fact that significant coercivity is preserved in Ce-substituted NdFeB magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Internal energy dependence of the photodissociation dynamics of O 3 - using cryogenic photoelectron-photofragment coincidence spectroscopy

Photoelectron-photofragment coincidence (PPC) spectra of ozonide, O 3 - , were measured at 388 nm (E hν = 3.20 eV) using a newly constructed cryogenic octopole accumulation trap coupled to a PPC spectrometer. The photoelectron spectra reveal three processes consisting of a stable photodetachment channel, and two distinct photodissociation pathways yielding (1) O 2 + O - or (2) O + O 2 - . The first photodissociation pathway is observed in the PPC spectra by photodetachment of the O - product by a second photon, and produces electronically excited O 2 ( 1 Δ g ). The O 2 - product of the second photodissociation pathway undergoes autodetachment for O 2 - ( 2 Π g , v" > 4), a process greatly enhanced by vibrational excitation of the precursor O 3 - . Cooling anions thermalized at 300 K to <17 K in a cryogenic octopole accumulation trap essentially turns off this autodetachment pathway. The product kinetic energy distribution in coincidence with the autodetached electrons from O 2 - (v′′ = 4) exhibits resolved features consistent with bend (ν 2 ), asymmetric stretch (ν 3 ) and a stretching combination band (ν 1 + ν 3 ) in the intermediate electronic state, illustrating the insights that can be gained from kinematically complete measurements. Finally, these results are discussed in the context of the low-lying excited states of O 3 - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Data-guided Multi-Map variables for ensemble refinement of molecular movies

Driving molecular dynamics simulations with data-guided collective variables offer a promising strategy to recover thermodynamic information from structure-centric experiments. In this study, the three-dimensional electron density of a protein, as it would be determined by cryo-EM or x-ray crystallography, is used to achieve simultaneously free-energy costs of conformational transitions and refined atomic structures. Unlike previous density-driven molecular dynamics methodologies that determine only the best map-model fits, our work employs the recently developed Multi-Map methodology to monitor concerted movements within equilibrium, non-equilibrium, and enhanced sampling simulations. Construction of all-atom ensembles along the chosen values of the Multi-Map variable enables simultaneous estimation of average properties, as well as real-space refinement of the structures contributing to such averages. Using three proteins of increasing size, we demonstrate that biased simulation along the reaction coordinates derived from electron densities can capture conformational transitions between known intermediates. The simulated pathways appear reversible with minimal hysteresis and require only low-resolution density information to guide the transition. The induced transitions also produce estimates for free energy differences that can be directly compared to experimental observables and population distributions. The refined model quality is superior compared to those found in the Protein Data Bank. We find that the best quantitative agreement with experimental free-energy differences is obtained using medium resolution density information coupled to comparatively large structural transitions. Practical considerations for probing the transitions between multiple intermediate density states are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Electrical and structural properties of binary Ga–Sb phase change memory alloys

Material properties of Ga–Sb binary alloy thin films deposited under ultra-high vacuum conditions were studied for analog phase change memory (PCM) applications. Crystallization of this alloy was shown to occur in the temperature range of 180–264 °C, with activation energy >2.5 eV depending on the composition. X-ray diffraction (XRD) studies showed phase separation upon crystallization into two phases, Ga-doped A7 antimony and cubic zinc-blende GaSb. Synchrotron in situ XRD analysis revealed that crystallization into the A7 phase is accompanied by Ga out-diffusion from the grains. X-ray absorption fine structure studies of the local structure of these alloys demonstrated a bond length decrease with a stable coordination number of 4 upon amorphous-to-crystalline phase transformation. Mushroom cell structures built with Ga–Sb alloys on ø110 nm TiN heater show a phase change material resistance switching behavior with resistance ratio >100 under electrical pulse measurements. TEM and Energy Dispersive Spectroscopy (EDS) studies of the Ga–Sb cells after ∼100 switching cycles revealed that partial SET or intermediate resistance states are attained by the variation of the grain size of the material as well as the Ga content in the A7 phase. A mechanism for a reversible composition control is proposed for analog cell performance. These results indicate that Te-free Ga–Sb binary alloys are potential candidates for analog PCM applications.

Ume, Rubab (ORCID:0000000324766900)↗

DOE OSTI2015

One-carbon chemistry of oxalate oxidoreductase captured by X-ray crystallography

Thiamine pyrophosphate (TPP)-dependent oxalate oxidoreductase (OOR) metabolizes oxalate, generating two molecules of CO 2 and two low-potential electrons, thus providing both the carbon and reducing equivalents for operation of the Wood–Ljungdahl pathway of acetogenesis. Here we present structures of OOR in which two different reaction intermediate bound states have been trapped: the covalent adducts between TPP and oxalate and between TPP and CO 2 . These structures, along with the previously determined structure of substrate-free OOR, allow us to visualize how active site rearrangements can drive catalysis. Furthermore, our results suggest that OOR operates via a bait-and-switch mechanism, attracting substrate into the active site through the presence of positively charged and polar residues, and then altering the electrostatic environment through loop and side chain movements to drive catalysis. This simple but elegant mechanism explains how oxalate, a molecule that humans and most animals cannot break down, can be used for growth by acetogenic bacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

THE RISE OF AN IONIZED WIND IN THE NARROW-LINE SEYFERT 1 GALAXY Mrk 335 OBSERVED BY XMM-NEWTON AND HST

We present the discovery of an outflowing ionized wind in the Seyfert 1 galaxy Mrk 335. Despite having been extensively observed by most of the largest X-ray observatories in the last decade, this bright source was not known to host warm absorber gas until recent XMM-Newton observations in combination with a long-term Swift monitoring program have shown extreme flux and spectral variability. High-resolution spectra obtained by the XMM-Newton Reflection Grating Spectrometer (RGS) detector reveal that the wind consists of three distinct ionization components, all outflowing at a velocity of {approx}5000 km s{sup -1}. This wind is clearly revealed when the source is observed at an intermediate flux state (2-5 Multiplication-Sign 10{sup -12} erg cm{sup -2} s{sup -1}). The analysis of multi-epoch RGS spectra allowed us to compare the absorber properties at three very different flux states of the source. No correlation between the warm absorber variability and the X-ray flux has been determined. The two higher ionization components of the gas (log {xi} {approx} 2.3 and 3.3) may be consistent with photoionization equilibrium, but we can exclude this for the only ionization component that is consistently present in all flux states (log {xi} {approx} 1.8). We have included archival, non-simultaneous UV data from Hubble Space Telescope (FOS, STIS, COS) with the aim of searching for any signature of absorption in this source that so far was known for being absorption-free in the UV band. In the Cosmic Origins Spectrograph (COS) spectra obtained a few months after the X-ray observations, we found broad absorption in C IV lines intrinsic to the active galactic nucleus and blueshifted by a velocity roughly comparable to the X-ray outflow. The global behavior of the gas in both bands can be explained by variation of the covering factor and/or column density, possibly due to transverse motion of absorbing clouds moving out of the line of sight at broad line region scale.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

THE COS-HALOS SURVEY: AN EMPIRICAL DESCRIPTION OF METAL-LINE ABSORPTION IN THE LOW-REDSHIFT CIRCUMGALACTIC MEDIUM

We present the equivalent width and column density measurements for low and intermediate ionization states of the circumgalactic medium (CGM) surrounding 44 low-z, L Almost-Equal-To L* galaxies drawn from the COS-Halos survey. These measurements are derived from far-UV transitions observed in HST/COS and Keck/HIRES spectra of background quasars within an impact parameter R < 160 kpc to the targeted galaxies. The data show significant metal-line absorption for 33 of the 44 galaxies, including quiescent systems, revealing the common occurrence of a cool (T Almost-Equal-To 10{sup 4}-10{sup 5} K), metal-enriched CGM. The detection rates and column densities derived for these metal lines decrease with increasing impact parameter, a trend we interpret as a declining metal surface density profile for the CGM. A comparison of the relative column densities of adjacent ionization states indicates that the gas is predominantly ionized. The large surface density in metals demands a large reservoir of metals and gas in the cool CGM (very conservatively, M {sup cool} {sub CGM} > 10{sup 9} M {sub Sun }), which likely traces a distinct density and/or temperature regime from the highly ionized CGM traced by O{sup +5} absorption. The large dispersion in absorption strengths (including non-detections) suggests that the cool CGM traces a wide range of densities or a mix of local ionizing conditions. Lastly, the kinematics inferred from the metal-line profiles are consistent with the cool CGM being bound to the dark matter halos hosting the galaxies; this gas may serve as fuel for future star formation. Future work will leverage this data set to provide estimates on the mass, metallicity, dynamics, and origin of the cool CGM in low-z, L* galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Pressure effect on magnetism and valence in ferromagnetic superconductor Eu(Fe 0.75 Ru 0.25 ) 2 As 2

Eu(Fe 0.75 Ru 0.25 ) 2 As 2 is an intriguing system with unusual coexistence of superconductivity and ferromagnetism, providing a unique platform to study the nature of such coexistence. To establish a magnetic phase diagram, time-domain synchrotron Mössbauer experiments in 151 Eu have been performed on a single crystalline Eu(Fe 0.75 Ru 0.25 ) 2 As 2 sample under hydrostatic pressures and at low temperatures. Upon compression the magnetic ordering temperature increases sharply from 20 K at ambient pressure, reaching ~49 K at 10.1GPa. With further compression, the magnetic order is suppressed and eventually collapses. Isomer shift values from Mössbauer measurements and x-ray absorption spectroscopy data at Eu L 3 edge show that pressure drives Eu ions to a homogeneous intermediate valence state with mean valence of ~2.4 at 27.4 GPa, possibly responsible for the suppression of magnetism. Synchrotron powder x-ray diffraction experiment reveals a tetragonal to collapsed-tetragonal structural transition around 5 GPa, a lower transition pressure than in the parent compound. Furthermore, these results provide guidance to further work investigating the interplay of superconductivity and magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Unravelling the orbits of cluster galaxy populations according to their dominant gas ionization source

ABSTRACT We investigate the kinematical and dynamical properties of cluster galaxy populations classified according to their dominant source of gas ionization, namely: star-forming (SF) galaxies, optical active galactic nuclei (AGNs), mixed SF plus AGN ionization (transition objects, T), and quiescent (Q) galaxies. We stack 8892 member galaxies from 336 relaxed galaxy clusters to build an ensemble cluster and estimate the observed projected profiles of numerical density and velocity dispersion, $\sigma _P(R)$, of each galaxy population. The MAMPOSSt code and the Jeans equations inversion technique are used to constrain the velocity anisotropy profiles of the galaxy populations in both parametric and non-parametric ways. We find that Q (SF) galaxies display the lowest (highest) typical cluster-centric distances and velocity dispersion values. Transition galaxies are more concentrated and tend to exhibit lower velocity dispersion values than SF galaxies. Galaxies that host an optical AGN are as concentrated as Q galaxies but display velocity dispersion values similar to those of the SF population. MAMPOSSt is able to find equilibrium solutions that successfully recover the observed $\sigma _P(R)$ profile only for the Q, T, and AGN populations. We find that the orbits of all populations are consistent with isotropy in the inner regions, becoming increasingly radial with the distance from the cluster centre. These results suggest that Q galaxies are in equilibrium within their clusters, while SF galaxies have more recently arrived in the cluster environment. Finally, the T and AGN populations appear to be in an intermediate dynamical state between those of the SF and Q populations.

Valk, Greique A. (ORCID:0009000827731299)↗

DOE OSTI2010

Generalized Rashba-Dresselhaus spin-orbit coupling for cold atoms

We study the possibility for generating a new type of spin-orbit coupling for the center-of-mass motion of cold atoms, using laser beams that resonantly couple N atomic internal ground states to an extra state. After a general analysis of the scheme, we concentrate on the tetrapod setup (N=4) where the atomic state can be described by a three-component spinor, evolving under the action of a Rashba-Dresselhaus-type spin-orbit coupling for a spin 1 particle. We illustrate a consequence of this coupling by studying the negative refraction of atoms at a potential step and show that the amplitude of the refracted beam is significantly increased in comparison to the known case of spin 1/2 Rashba-Dresselhaus coupling. Finally, we explore a possible implementation of this tetrapod setup, using stimulated Raman couplings between Zeeman sublevels of the ground state of alkali-metal atoms.