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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Giant linear magnetoelectric effect at the morphotropic phase boundary of epitaxial Sr 0.5 Ba 0.5 MnO 3 films

First-principles calculations are conducted to compute linear magnetoelectric coupling coefficients in epitaxial (001) Sr 0.5 Ba 0.5 MnO 3 films. A large enhancement of different linear magnetoelectric elements is found in a strained-induced morphotropic phase boundary region. Such enhancement is demonstrated to originate from the behavior of the dielectric susceptibility, thanks to a simple phenomenological model that is presently shown to be relevant and accurate. Finally, this work can thus provide a promising approach towards designing highly desired single-phase multiferroic with a colossal magnetoelectric conversion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Phase diagram of the Su-Schrieffer-Heeger-Hubbard model on a square lattice

The Hubbard and Su-Schrieffer-Heeger (SSH) Hamiltonians are iconic models for understanding the qualitative effects of electron-electron and electron-phonon interactions, respectively. In the two-dimensional square lattice Hubbard model at half filling, the on-site Coulomb repulsion U between up and down electrons induces antiferromagnetic (AFM) order and a Mott insulating phase. On the other hand, for the SSH model, there is an AFM phase when the electron-phonon coupling λ is less than a critical value λ c and a bond order wave when λ > λ c . In this Letter, we perform numerical studies on the square lattice optical Su-Schrieffer-Heeger-Hubbard Hamiltonian, which combines both interactions. We use the determinant quantum Monte Carlo method which does not suffer from the fermionic sign problem at half filling. We map out the phase diagram and find that it exhibits a direct first-order transition between an antiferromagnetic phase and a bond-ordered wave as λ increases. Here, the AFM phase is characterized by two different regions. At smaller λ the behavior is similar to that of the pure Hubbard model; the other region, while maintaining long-range AFM order, exhibits larger kinetic energies and double occupancy, i.e., larger quantum fluctuations, similar to the AFM phase found in the pure SSH model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

The topology of large-scale structure. II - Nonlinear evolution of Gaussian models

The evolution of non-Gaussian behavior in the large-scale universe from Gaussian initial conditions is studied. Topology measures developed in previous papers are applied to the smoothed initial, final, and biased matter distributions of cold dark matter, white noise, and massive neutrino simulations. When the smoothing length is approximately twice the mass correlation length or larger, the evolved models look like the initial conditions, suggesting that random phase hypotheses in cosmology can be tested with adequate data sets. When a smaller smoothing length is used, nonlinear effects are recovered, so nonlinear effects on topology can be detected in redshift surveys after smoothing at the mean intergalaxy separation. Hot dark matter models develop manifestly non-Gaussian behavior attributable to phase correlations, with a topology reminiscent of bubble or sheet distributions. Cold dark matter models remain Gaussian, and biasing does not disguise this.

Melott, Adrian L.↗
NASA NTRS2008

Role of Hf on Phase Formation in Ti45Zr(38-x)Hf(x)Ni17 Liquids and Solids

Hafnium and zirconium are very similar, with almost identical sizes and chemical bonding characteristics. However, they behave differently when alloyed with Ti and Ni. A sharp phase formation boundary near 18-21 at.% Hf is observed in rapidly-quenched and as-cast Ti45Zr38-xHfxNi17 alloys. Rapidly-quenched samples that contain less than 18 at.% Hf form the icosahedral quasicrystal phase, whiles samples containing more than 21 at.% form the 3/2 rational approximant phase. In cast alloys, a C14 structure is observed for alloys with Hf lower than the boundary concentration, while a large-cell (11.93 ) FCC Ti2Ni-type structure is found in alloys with Hf concentrations above the boundary. To better understand the role of Hf on phase formation, the structural evolution with supercooling and the solidification behavior of liquid Ti45Zr38-xHfxNi17 alloys (x=0, 12, 18, 21, 38) were studied using the Beamline Electrostatic Levitation (BESL) technique using 125keV x-rays on the 6ID-D beamline at the Advanced Photon Source, Argonne National Laboratory. For all liquids primary crystallization was to a BCC solid solution phase; interestly, an increase in Hf concentration leads to a decrease in the BCC lattice parameter in spite of the chemical similarity between Zr and Hf. A Reitveld analysis confirmed that as in the cast alloys, the secondary phase that formed was the C14 below the phase formation boundary and a Ti2Ni-type structure at higher Hf concentrations. Both the liquidus temperature and the reduced undercooling change sharply on traversing the phase formation boundary concentration, suggesting a change in the liquid structure. Structural information from a Honeycutt-Anderson index analysis of reverse Monte Carlo fits to the S(q) liquid data will be presented to address this issue.

Wessels, V.↗
DOE OSTI2021

Synchronous RNA conformational changes trigger ordered phase transitions in crystals

Time-resolved studies of biomacromolecular crystals have been limited to systems involving only minute conformational changes within the same lattice. Ligand-induced changes greater than several angstroms, however, are likely to result in solid-solid phase transitions, which require a detailed understanding of the mechanistic interplay between conformational and lattice transitions. Here we report the synchronous behavior of the adenine riboswitch aptamer RNA in crystal during ligand-triggered isothermal phase transitions. Direct visualization using polarized video microscopy and atomic force microscopy shows that the RNA molecules undergo cooperative rearrangements that maintain lattice order, whose cell parameters change distinctly as a function of time. The bulk lattice order throughout the transition is further supported by time-resolved diffraction data from crystals using an X-ray free electron laser. The synchronous molecular rearrangements in crystal provide the physical basis for studying large conformational changes using time-resolved crystallography and micro/nanocrystals.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

Prediction of propellant behavior in spinning flow of a space motor

A model for 2-phase flow dynamics in a spinning spherical rocket motor, developed for the Ofeq satellite program, is based on the sectional approach to solution of the flow equations. An experimental model was built, to enable the motion of the aluminum/aluminum-oxide particles resulting from combustion within a solid-fuel motor to be simulated by injected paraffin droplets. The injected droplets included under-5 micrometer droplets which move with the gas stream and larger droplets, averaging 20 micrometer diameter, which simulate the motion of aluminum particles. The test chamber comprised a pair of cylindrical pyrex tubes with a sharp contraction in diameter, rotated at various speeds by a frequency-controllable motor. An optical system, based on a 5 W argon ion laser with a beam splitter and frequency shifter, mounted on a movable table, facilitated sectional measurements of the three velocity components and determination of size-velocity relationships. Preliminary results indicate that the effect of rotation on axial velocity is negligible, while its effect on tangential velocity approximates to solid-body rotation.

Gany, A.↗
DOE OSTI2021

Distinguishing localization from chaos: Challenges in finite-size systems

Highlights: • Provides an overview of the current understanding of the many-body localization phase transition. • Discusses the subtleties of finite-size scaling near this transition • Assesses the implications of these subtleties for numerical studies of spin chains. • Explores scaling of diagnostics in models with known localization transitions. • Presents suggestions for future numerical work. We re-examine attempts to study the many-body localization transition using measures that are physically natural on the ergodic/quantum chaotic regime of the phase diagram. Using simple scaling arguments and an analysis of various models for which rigorous results are available, we find that these measures can be particularly adversely affected by the strong finite-size effects observed in nearly all numerical studies of many-body localization. This severely impacts their utility in probing the transition and the localized phase. In light of this analysis, we discuss a recent study (Šuntajs et al., 2020) of the behaviour of the Thouless energy and level repulsion in disordered spin chains, and its implications for the question of whether MBL is a true phase of matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

The fading of R Coronae Borealis

Using the International Ultraviolet Explorer (IUE) low-resolution spectra were obtained of R CrB, the prototype of its class of variable stars, shortly after the beginning of its 1983-84 minimum and during its rise to maximum again. The behavior of the spectra during the rise to maximum is similar to the behavior of the spectra of RY Sgr during a similar phase in 1979-80. The extinction data have been analyzed using Mie theory and are consistent with the stellar photosphere being obscured by 20-nm glassy carbon particles. The observations during the decline to minimum show substantial spectral variations which cannot be explained in terms of simple continuum absorption. An interpretation of the observed behavior in terms of a model incorporating an occulting cloud and circumstellar emission is offered.

Holm, A. V.↗
NASA NTRS2019

A New Look at Aubrites: Investigating 3D Modal Mineralogy with X-Ray Computed Tomography

The aubrites (approximately 30 known meteorites) are a unique group of differentiated meteorites that formed on asteroids with oxygen fugacities (ƒO2) from approximately 2 to approximately 6 log units below the iron-wustite buffer. At these highly reduced conditions, elements deviate from the geochemical behavior exhibited at terrestrial ƒO2, forming FeO-poor silicates and exotic sulfides. While previous studies have described the petrology and 2D modal abundances of aubrites, this work investigates the 3D modal mineralogies of silicate, metal, and sulfide phases in aubrite samples, which are then compared to the available 2D data. In addition to 3D modal mineralogies, we have examined the geochemistry of fourteen aubrites, including mineral major-element compositions, bulk-rock compositions, and oxygen isotopic compositions to understand their formation and evolution at extreme ƒO2 conditions. We utilize X-ray computed tomography (XCT) to non-destructively analyze the distribution and abundances of mineral phases in aubrites and locate composite clasts of sulfide grains for future analytical study. In order to better constrain elemental behavior under reduced conditions, we specifically target minerals phases that comprise moderately volatile elements (i.e. oldhamite [CaS], caswellsilverite [NaCrS2] and djerfisherite [K6Na(Fe,Cu,Ni)25S26Cl]) as it has been shown that their geochemical behavior changes as a function of ƒO2. Currently, we have produced 3D scans of the Norton County aubrite. The results of the XCT data have allowed for the determination of the abundances of silicate groundmass (i.e., enstatite, forsterite, albite, and diopside), light (based on electron density) sulfides (i.e. alabandite [MnS] and daubréelite [FeCr2S4]), heavy (based on electron density) sulfides (i.e., troilite [FeS]), and Fe,Ni metal by segmenting a density histogram in Volume Graphics Studio software. XCT scans of additional aubrites are underway. By combining the 3D representation of the exotic phases found in aubrites with existing 2D characterizations, we are able to better determine modal abundances. By integrating 3D and 2D modal abundances and geochemistry, we can ultimately better constrain aubrite petrogenesis and elemental partitioning under reduced conditions. Furthermore, application of this new 3D approach offers the opportunity to identify and select clasts for future study prior to cutting the sample, which will minimize sample loss of this precious material.

Wilbur, Zoe↗
NASA NTRS1999

Phase Diagram of the Two-Chain Hubbard Model

We have calculated the charge gap and spin gap for the two-chain Hubbard model as a function of the on-site Coulomb interaction and the interchain hopping amplitude. We used the density matrix renormalization group method and developed a method to calculate separately the gaps numerically for the symmetric and antisymmetric modes with respect to the exchange of the chain indices. We have found very different behaviors for the weak and strong interaction cases. Our calculated phase diagram is compared to the one obtained by Balents and Fisher using the weak coupling renormalization group technique.

Park, Youngho↗
NASA NTRS1988

Metallic behavior of lanthanum disilicide

Polycrystalline thin films of LaSi2 were prepared by reaction of sputter-deposited lanthanum layers with silicon wafers. Samples of the low-temperature tetragonal and the high-temperature orthorhombic phases were separately obtained. The room-temperature intrinsic resistivities were 24 and 57 microohm cm for the low- and high-temperature structures, respectively. Although lanthanum disilicide had been previously reported to be a semiconductor, classical metallic behavior was found for both phases.

Long, Robert G.↗
DOE OSTI2021

Comparative study of three yttrium organometallic compounds for the stabilization of the cubic phase in YSZ deposited by PE-CVD

In this work, the efficiencies of three organometallic yttrium precursors used to produce YSZ coatings by plasma-enhanced chemical vapor deposition were studied. Yttrium (III) acetylacetonate, Y (acac) 3 , yttrium (III) hexafluoroacetylacetonate, Y (acacF 6 ) 3 , and yttrium (III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate), Y (tmhd) 3 , were used to stabilize the cubic phase in zirconia deposited at temperatures from 500 to 800 °C. Our results showed that at temperatures between 500 and 600 °C, Y (tmhd) 3 appeared to be the most efficient dopant as it introduced the highest concentration of yttria (1–2.7 mol%) with only 6.4–5.6 at.% carbon. However, at 700 and 800 °C, Y (acac) 3 introduced twice as much yttria (8–15 mol%) as Y (tmhd) 3 with almost the same amount of carbon (5.4–3 at.%). Conversely, Y (acacF6)3 was the least efficient as it maintained a low concentration of yttria of around 0.7–1.8 mol% with 3.6–8.2 at.% carbon for all the deposition temperatures. Among these precursors, only Y (acac) 3 surpassed 8 mol% yttria and achieved a fully stabilized cubic phase at 800 °C, with the remaining samples stabilizing only the tetragonal phase. The tetragonal phase was stabilized due to the formation of crystallites of around 10 nm. The observed difference in the efficiency of the three precursors was correlated to important differences in their decomposition behavior as observed by mass spectrometry and thermogravimetry/differential scanning calorimetry.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Deformation behavior of NiAl-based alloys containing iron, cobalt, and hafnium

The effects of alloying additions on the mechanical properties of the B2 intermetallic NiAl have been investigated in both the melt-spun ribbon and consolidated, bulk form. The study is based on a matrix of NiAl-based alloys with up to 20 at. pct Co and Fe additions and with reduced Al levels in the range of 30-40 at. pct. Characterization of the melt-spun ribbon by optical and scanning electron microscopy indicates a range of microstructures, including single-phase beta, gamma-prime necklace phase surrounding either martensitic or beta grains, and a mixture of equiaxed martensitic and gamma-prime grains. Bend ductility is present in melt-spun and annealed ribbons exhibiting the gamma-prime necklace structure and in a single-phase beta material containing 20 at. pct Fe. The analysis of compressive flow behavior on consolidated, bulk specimens indicates that the single-phase beta alloys exhibit a continuous decrease in yield stress with increasing temperature and profuse microcracking at grain boundaries. In contrast, multiphase (gamma-prime + either martensite or beta) alloys tend to display a peak in flow stress between 600 and 800 K, with little or no signs of microcracking. In general, heat treatments which convert the martensitic grains to beta + gamma-prime result in improved strength at temperatures above 600 K and better resistance to crack initiation.

Pank, D. R.↗
DOE OSTI2022

Vapor-Phase Aggregation of Cerium Oxide Nanoparticles in a Rapidly Cooling Plasma

Local conditions, such as temperature and oxygen availability, have a pronounced effect on the formation and evolution of fallout following a nuclear explosion. While the behavior of nuclear-relevant materials such as uranium has begun to be explored under a wider range of environments, little is known about the behavior of plutonium. Here, using cerium as a surrogate, we track the vapor-phase aggregation of cerium oxide nanoparticles created in a plasma flow reactor under conditions of controlled temperature at two different oxygen fugacities. In situ optical emission spectroscopy is used to measure the variations in the spectral intensity of atomic and molecular species with temperature and oxygen content. We find that the relative rate of gas-phase oxidation of cerium is highly dependent on both temperature and local redox conditions within the flow reactor, to the extent that doubling the oxygen availability effectively doubles the amount of vapor-phase cerium monoxide at high temperatures (>2000 K). Condensed cerium oxide nanoparticles are also collected and analyzed ex situ via transmission electron microscopy and grazing-incidence small-angle X-ray scattering to determine their elemental composition, crystal structure, and size distribution. The size and morphology of the condensed nanoparticles are independent of local redox conditions, forming the same crystal type with the same size distribution regardless of oxygen availability. Postcondensation particle evolution, however, is found to be predominantly driven by temperature, with the average particle size increasing as particles cool and subsequently aggregate. These results expand our understanding of the chemical and physical behavior of refractory oxides that form during the early stages of fallout formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Model interpretation of type III radio burst characteristics. II - Temporal aspects

A model of the radio emission region for kilometric type II bursts is used to interpret systematic variations observed in the temporal behavior of the burst parameters. The temporal behavior of the burst parameters observed by the ISEE-3 spacecraft is reviewed, and it is pointed out that the phase and modulation of the antenna signal vary in a systematic way with both time and observing frequency. The source azimuth is observed to drift with time, with the magnitude and sense of the drift depending on the location of the radio source relative to the observer. The modulation factor usually decreases uniformly with time and is frequently peaked near the burst onset. The model of the radio emission region is developed and used to obtain the intensity, phase, and modulation of the radio signal. Model results are used to show how the behavior of the burst parameters are related to attributes of the source region. It is shown that the temporal behavior of the radio parameters for an observed type II burst is well represented by the model.

Reiner, M. J.↗
DOE OSTI2025

Sub‐5 Ångstrom Porosity Tuning in Calixarene‐Derived Porous Liquids via Supramolecular Complexation Construction

Abstract Sub‐Ångstrom‐level porosity engineering, which is appealing in gas separations, has been demonstrated in solid carbon, polymer, and framework materials but rarely achieved in the liquid phase. In this work, a gas molecular sieving effect in the liquid phase at sub‐5 Ångstrom scale is created via sophisticated porosity tuning in calixarene‐derived porous liquids (PLs). Type II PLs are constructed via supramolecular complexation between the sodium salts of calixarene derivatives and crown ether solvents. The chemical structure variation and assembly behavior of the porous host upon PL construction are monitored by spectroscopy‐, X‐ray‐, and neutron‐scattering techniques. The presence of permanent porosity in calixarene‐derived PLs is verified by pressure swing gas uptake, altered CO 2 physisorption behavior, and molecular simulations. Sub‐5 Ångstrom porosity tuning within the PL phase is achieved by introducing bulky substituted groups on the benzene ring of the calixarene host, which then greatly affects the dynamic motion and transport behavior of CO 2 molecules and the Xe uptake performance. The approach being demonstrated in this work represents a promising pathway to tune and leverage the porosity effect for enhanced gas uptake capacity and selectivity in liquid sorbents.

Li, Errui [Department of Chemistry University of T↗