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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Direct Demonstration of Topological Stability of Magnetic Skyrmions via Topology Manipulation

Topological protection precludes a continuous deformation between topologically inequivalent configurations in a continuum. Motivated by this concept, magnetic skyrmions, topologically nontrivial spin textures, are expected to exhibit topological stability, thereby offering a prospect as a nanometer-scale nonvolatile information carrier. In real materials, however, atomic spins are configured as not continuous but discrete distributions, which raises a fundamental question if the topological stability is indeed preserved for real magnetic skyrmions. Answering this question necessitates a direct comparison between topologically nontrivial and trivial spin textures, but the direct comparison in one sample under the same magnetic fields has been challenging. Here we report how to selectively achieve either a skyrmion state or a topologically trivial bubble state in a single specimen and thereby experimentally show how robust the skyrmion structure is in comparison with the bubbles. We demonstrate that topologically nontrivial magnetic skyrmions show longer lifetimes than trivial bubble structures, evidencing the topological stability in a real discrete system. Our work corroborates the physical importance of the topology in the magnetic materials, which has hitherto been suggested by mathematical arguments, providing an important step toward ever-dense and more-stable magnetic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

New Co–Pd–Zn γ-Brasses with Dilute Ferrimagnetism and Co 2 Zn 11 Revisited: Establishing the Synergism between Theory and Experiment

A synergism between electronic structure theory and the targeted synthesis of new ternary γ-brass compounds is demonstrated in the Co–Zn system. Co 2 Zn 11 , which adopts a cubic γ-brass structure, is shown to be at the Zn-rich end of a homogeneity range that varies from 15.4 to 22.1 atom % Co. Four samples were examined by single-crystal diffraction, all of which crystallize in space group I43¯m with the lattice parameter ranging from 8.9851(1) to 8.8809(1) Å as the Co content increases. In the 26-atom γ-brass clusters, Co atoms preferentially occupy the outer tetrahedron (OT) sites and then replace Zn atoms at the octahedron (OH) sites at higher Co concentrations. In addition, a small fraction of vacancies occurs on the inner tetrahedron (IT) sites. The electronic structure of Co 2 Zn 11 shows two distinct pseudogaps near the Fermi level: one at 292 valence electrons per primitive unit cell and the other at 302–304 valence electrons per primitive unit cell. Using molecular orbital arguments applied to the body-centered cubic packing of the 26-atom Co 4 Zn 22 γ-brass cluster, these pseudogaps arise from (i) splitting among the valence s and p orbitals, which gives rise to the Hume–Rothery electron counting rule, and (ii) splitting within the manifold of Co 3d orbitals via Co–Zn orbital interactions. Co 2 Zn 11 is Pauli paramagnetic, although the density of states at the Fermi level is large, whereas Curie–Weiss behavior emerges for higher Co concentrations. Because Pd has a size and an electronegativity similar to those of Zn, and inspired by the pseudogaps in the electronic density of states curve of Co 2 Zn 11 , Pd-doped γ-brass compounds were designed and two new γ-brass compounds were obtained: Co 0.92(2) Pd 1.08 Zn 11 and Co 2.50(1) Pd 2.50 Zn 8 . In these, the site preferences for Co and Pd can be rationalized by electronic structure calculations. The densities of states indicate that Co 3d states are the major contributors near their Fermi levels, with the Pd 4d band lying ~2–3 eV below this. The magnetic properties of the Co–Pd–Zn γ-brasses are quite different from those of Co 2 Zn 11 : a giant magnetic moment on the Co atom is induced by the Pd atom, and Co 2.50(1) Pd 2.50 Zn 8 shows magnetization consistent with a dilute ferrimagnet. The results of first-principles calculations on two different models of the 26-atom γ-brass clusters indicate that intracluster Co–Co exchange is ferromagnetic, whereas intercluster Co–Co exchange is antiferromagnetic. These different magnetic exchange interactions provide rationalization for the high-temperature magnetization behavior of Co 2.50(1) Pd 2.50 Zn 8 .

36 MATERIALS SCIENCE↗
DOE OSTI2012

Staged Self-Assembly of Colloidal Metastructures

We demonstrate sequential assembly of chemically patchy colloids such that their valence differs from stage to stage to produce hierarchical structures. For proof of concept, we employ ACB triblock spheres suspended in water, with the C middle band electrostatically repulsive. In the first assembly stage, only A–A hydrophobic attraction contributes, and discrete clusters form. They can be stored, but subsequently activated to allow B–B attractions, leading to higher-order assembly of clusters with one another. The growth dynamics, observed at a single particle level by fluorescence optical microscopy, obey the kinetics of stepwise polymerization, forming chains, pores, and networks. Between linked clusters, we identify three possible bond geometries, linear, triangular, and square, by an argument that is generalizable to other patchy colloid systems. Furthermore, this staged assembly strategy offers a promising route to fabricate colloidal assemblies bearing multiple levels of structural and functional complexity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning

Following the work of L. C. Allen, the work reported here begins by relating the central chemical concept of electronegativity with the average binding energy of electrons in a system. The average electron binding energy, $\overline{χ}$, is in principle accessible from experiment, through photoelectron and X-ray spectroscopy. It can also be estimated theoretically. $\overline{χ}$ has a rigorous and understandable connection to the total energy. That connection defines a new kind of energy decomposition scheme. The changing total energy in a reaction has three primary contributions to it: the average electron binding energy, the nuclear–nuclear repulsion, and multielectron interactions. This partitioning allows one to gain insight into the predominant factors behind a particular energetic preference. We can conclude whether an energy change in a transformation is favored or resisted by collective changes to the binding energy of electrons, the movement of nuclei, or multielectron interactions. For example, in the classical formation of H 2 from atoms, orbital interactions dominate nearly canceling nuclear–nuclear repulsion and two-electron interactions. While in electron attachment to an H atom, the multielectron interactions drive the reaction. Looking at the balance of average electron binding energy, multielectron, and nuclear–nuclear contributions one can judge when more traditional electronegativity arguments can be justifiably invoked in the rationalization of a particular chemical event.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unique Conductivity Behavior in Water-In-Salt Electrolytes Driven by Ion Clusters

Understanding and predicting ion transport in aqueous electrolytes are crucial for advanced energy storage and biophysics, and many emergent technologies yet remain elusive. Herein, we introduce a unified framework to quantitatively describe and predict electrolyte conductivity that shifts from conventional molar concentration-based metrics to a volume fraction-based approach. Through analyzing a variety of electrolyte solutions via this perspective, we observe a universal conductivity peak at a 37% volume fraction. Small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations reveal that nanometer-scale ion clusters drive this general behavior. Moreover, key geometric features of the ion transport pathwayssuch as pore size, tortuosity, and connectivityfollow a consistent dependence with respect to the volume fraction, reinforcing the argument for the universal conductivity trend. This paradigm shift opens new avenues for designing high-performance electrolytes and provides transformative insights for advancing studies in many fields, wherein molecular aggregates dictate transport properties.

Nguyen, Huong T. D.↗
DOE OSTI2018

Many Body Effects and Icosahedral Order in Superlattice Self-Assembly

Here, we elucidate how nanocrystals “bond” to form ordered structures. For that purpose we consider nanocrystal configurations consisting of regular polygons and polyhedra, which are the motifs that constitute single component and binary nanocrystal superlattices, and simulate them using united atom models. We compute the free energy and quantify many body effects, i.e., those that cannot be accounted for by pair potential (two-body) interactions, further showing that they arise from coalescing vortices of capping ligands. We find that such vortex textures exist for configurations with local coordination number ≤6. For higher coordination numbers, vortices are expelled and nanocrystals arrange in configurations with tetrahedral or icosahedral order. We provide explicit formulas for the optimal separations between nanocrystals, which correspond to the minima of the free energies. Our results quantitatively explain the structure of superlattice nanocrystals as reported in experiments and reveal how packing arguments, extended to include soft components, predict ordered nanocrystal aggregation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Bonded Paths and van der Waals Interactions in Orpiment, As2S3

Bond critical properties and bond paths have been calculated for the thioarsenide molecular crystal orpiment, As2S3. In addition to the intramolecular As-S bond paths and van der Waals As-S and S-S bond paths within the layers, intermolecular S-S, As-S and As-As van der Waals paths exist between the layers. The S-S bond paths between the layers are identified with the main interlayer restoring forces responsible for the vibrational internal-mode splitting and the low frequency rigid layer modes previously documented in infrared and Raman studies of orpiment. These S-S bond paths are comparable with those calculated for orthorhombic native sulfur and the As4Sn (n = 3,4,5) molecules for several arsenide molecular crystals. The As-S bond paths show that the two nonequivalent arsenic atoms are each coordinated by a highly distorted octahedral array of sulfur atoms. The octahedra consist of three As-S intramolecular bonded interactions and three longer van der Waals interactions (two intramolecular and one intermolecular). One of the arsenic atoms is also coordinated by an arsenic atom in an interlayer As-As bonded interaction. Laplacian isosurface envelopes calculated for the arsenic and sulfur atoms are comparable with those calculated for native arsenic and orthorhombic sulfur. The intermolecular As-S bond paths connect Lewis acid domains on arsenic and an Lewis base domains on sulfur. Van der Waals interactions are traditionally defined as attractive interactions other than those ascribed to bond formation. However, theoretical evidence and arguments, as well as the connection between the bond paths and the vibrational spectra, indicate that the van der Waals interactions in orpiment are directed bonded interactions in the Slater sense. The experimental bond lengths for the As-S and S-S bonded interactions decrease nonlinearly with the increasing value of the electron density at the bond critical point, concomitant with a decrease in the bonded radii of arsenic and sulfur. On the basis of the local energy density, the intramolecular As-S bonded interactions classify as shared interactions and the intramolecular and intermolecular As-S and S-S bonded interactions and the intermolecular As-As van der Waals interactions classify as closed-shell interactions. The so called planar lone electron pair micelle picture for orpiment is spanned by bond paths, substantiating the claim that the layers in the orpiment structure are linked by weak van der Waals bonded interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Comparison of Fickian and temporally nonlocal transport theories over many scales in an exhaustively sampled sandstone slab

It is not a compelling argument, solely on the basis of a better fit to solute breakthrough curve (BTC) data, that a temporally nonlocal model is necessary to simulate transport in an advection-dominated system. One may counter that the classical advection-dispersion equation (ADE) is a valid model at some small scale and that the detailed hydraulic conductivity (K) data must be well-represented: then the nonlocality is only a result of upscaling and loss of information. But is the nonlocal model demonstrably necessary at all scales? We examine the experiment conducted by Klise et al. (2008) in which a 30.5 by 30.5 cm slab of relatively homogeneous, cross-bedded sandstone was exhaustively sampled for K. The slab was sealed, saturated with potassium iodide, and X-rayed 10 times while being flushed with fresh water. The 8,649 air-permeameter measurements were down- and upscaled to make finer and coarser grids on which the velocity field was solved and the ADE applied. The optimized parameters in the ADE were found to scale predictably, most notably the longitudinal dispersivity (α L ), which grew linearly with upscaling. But at all levels of up- and downscaling, including the original K measurement scale of 0.33 cm, the ADE did not adequately represent the late-time tails. The temporally nonlocal, time- fractional ADE (t-FADE) was applied and the optimized parameters (α L and the immobile capacity beta) did not depend on scale. The better fit provided by the t-FADE in the late BTC tails did not bring about a sacrificed fit elsewhere in the BTC. Furthermore, the optimized ADE and t-FADE solutions do not converge at the smallest scale, directly implying that the temporal nonlocality is a necessary model component. We conclude that the logical inference if the ADE is valid in heterogeneous material, then there is tailing in the BTC'' is not a proof that the reverse is true. We provide a clear counterexample. A corollary is that a mismatch between data and a discretized solution to the ADE does not imply that more data will improve fits or predictive ability.

58 GEOSCIENCES↗
DOE OSTI2019

Evaluating a Moist Isentropic Framework for Poleward Moisture Transport: Implications for Water Isotopes Over Antarctica

The ability to identify moisture source regions and sinks, and to model the transport pathways that link them in simple yet physical ways, is critical for our understanding of climate today and in the past. Using water tagging and isotopic tracer experiments in the Community Earth System Model, combined with theoretical arguments, this work provides compelling evidence of the utility of a moist isentropic view of poleward moisture transport. Importantly, because conservation of moist entropy requires that air masses trade sensible and latent heat for potential energy, the moist isentropic framework provides strong energetic constraints on the atmosphere's effective rainout, which the isotope ratios of water vapor and precipitation record. The analysis confirms not only that distinct zonal bands supply moisture to high- and low-elevation polar sites, but also that changes in these source regions are inextricably linked to changes in temperature and rainout.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Tropical Cyclone Frequency

Abstract The frequency with which tropical cyclones (TCs) occur controls all other aspects of tropical cyclone risk since a storm that does not occur can do no harm. Yet this frequency is poorly understood. There is no accepted theory that explains the average number of TCs that occur each year on the Earth, nor how that number will change with global warming. Arguments based on global budgets of heat or moisture do not yet appear helpful, nor does a detailed understanding of the physical processes of TC genesis. Empirical indices that predict TC frequency as a function of large‐scale environmental variables can explain some of its relative variations in space and time, but not its absolute value. Global numerical models with horizontal grid spacings on the order of 25–50 km have allowed much improved simulations of TC activity, however. Many such models project a decrease in frequency with warming, but some project an increase. Idealized simulations, including those at higher resolutions, offer promise by allowing a systematic, deductive investigation of the roles of individual environmental factors. In addition to the larger‐scale environmental modulation of genesis likelihood, precursor disturbances, or “seeds”, may exert an independent influence on TC frequency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Dynamics of Megafire Smoke Plumes in Climate Models: Why a Converged Solution Matters for Physical Interpretations

As the climate system warms, megafires have become more frequent with devastating effects. A byproduct of these events is the creation of smoke plumes that can rise into the stratosphere and spread across the globe where they reside for many months. To gain a deeper understanding of the plume dynamics, global climate simulations of a megafire were performed at a wide range of grid spacings from 2.0° down to 7 km, including a 7 km nonhydrostatic experiment. The analysis focuses on how the resolved dynamics affects the specification of the plume characteristics such as injection height and black carbon (BC) mass. Prior studies initialize the smoke plume at one or a few grid points and this is shown here to produce severely dissipative dynamics. In order to validate such simulations with observations, enhancements of the plume characteristics to offset the dissipation is necessary. Using a numerically converged simulation, sensitivity tests show that to approximate the observed stratospheric lifetime, a reduction in BC fraction by 50% is necessary for external mixtures. The vorticity dynamics of the plume is also analyzed with a Lagrangian budget to understand the mechanisms responsible for the evolution of a collocated anticyclonic vortex. The results can be distilled down into a simple conceptual model. As the plume rises, the air diverges at the top of the updraft where the largest concentrations of smoke are found. This divergence induces a dilution of the background cyclonic absolute vorticity producing an anticyclonic vortex. Vortex decay occurs from opposite arguments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Implementation and Exploration of Parameterizations of Large-Scale Dynamics in NCAR's Single Column Atmosphere Model SCAM6

A single column model with parameterized large-scale (LS) dynamics is used to better understand the response of steady-state tropical precipitation to relative sea surface temperature under various representations of radiation, convection, and circulation. The large-scale dynamics are parametrized via the weak temperature gradient (WTG), damped gravity wave (DGW), and spectral weak temperature gradient (Spectral WTG) method in NCAR's Single Column Atmosphere Model (SCAM6). Radiative cooling is either specified or interactive, and the convective parameterization is run using two different values of a parameter that controls the degree of convective inhibition. Results are interpreted in the context of the Global Atmospheric System Studies -Weak Temperature Gradient (GASS-WTG) Intercomparison project. Using the same parameter settings and simulation configuration as in the GASS-WTG Intercomparison project, SCAM6 under the WTG and DGW methods produces erratic results, suggestive of numerical instability. However, when key parameters are changed to weaken the large-scale circulation's damping of tropospheric temperature variations, SCAM6 performs comparably to single column models in the GASS-WTG Intercomparison project. The Spectral WTG method is less sensitive to changes in convection and radiation than are the other two methods, performing qualitatively similarly across all configurations considered. Under all three methods, circulation strength, represented in 1D by grid-scale vertical velocity, is decreased when barriers to convection are reduced. This effect is most extreme under specified radiative cooling, and is shown to come from increased static stability in the column's reference radiative-convective equilibrium profile. This argument can be extended to interactive radiation cases as well, though perhaps less conclusively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

The spatial extent and dynamics of the Antarctic Cold Reversal

Antarctic ice cores show that a millennial-scale cooling event, the Antarctic Cold Reversal (14,700 to 13,000 years ago), interrupted the last deglaciation1,2,3. The Antarctic Cold Reversal coincides with the Bølling–Allerød warm stage in the North Atlantic, providing an example of the inter-hemispheric coupling of abrupt climate change generally referred to as the bipolar seesaw4,5,6,7,8,9. However, the ocean–atmosphere dynamics governing this coupling are debated10,11,12,13,14,15. Here we examine the extent and expression of the Antarctic Cold Reversal in the Southern Hemisphere using a synthesis of 84 palaeoclimate records. We find that the cooling is strongest in the South Atlantic and all regions south of 40° S. At the same time, the terrestrial tropics and subtropics show abrupt hydrologic variations that are significantly correlated with North Atlantic climate changes. Our transient global climate model simulations indicate that the observed extent of Antarctic Cold Reversal cooling can be explained by enhanced northward ocean heat transport from the South to North Atlantic10, amplified by the expansion and thickening of sea ice in the Southern Ocean. The hydrologic variations at lower latitudes result from an opposing enhancement of southward heat transport in the atmosphere mediated by the Hadley circulation. Our findings reconcile previous arguments about the relative dominance of ocean5,10,11 and atmospheric14,15 heat transports in inter-hemispheric coupling, demonstrating that the spatial pattern of past millennial-scale climate change reflects the superposition of both.

Geology↗
DOE OSTI2010

Robust isothermal electric control of exchange bias at room temperature

Voltage-controlled spin electronics is crucial for continued progress in information technology. It aims at reduced power consumption, increased integration density and enhanced functionality where non-volatile memory is combined with high-speed logical processing. Promising spintronic device concepts use the electric control of interface and surface magnetization. From the combination of magnetometry, spin-polarized photoemission spectroscopy, symmetry arguments and first-principles calculations, we show that the (0001) surface of magnetoelectric Cr{sub 2}O{sub 3} has a roughness-insensitive, electrically switchable magnetization. Using a ferromagnetic Pd/Co multilayer deposited on the (0001) surface of a Cr{sub 2}O{sub 3} single crystal, we achieve reversible, room-temperature isothermal switching of the exchange-bias field between positive and negative values by reversing the electric field while maintaining a permanent magnetic field. This effect reflects the switching of the bulk antiferromagnetic domain state and the interface magnetization coupled to it. The switchable exchange bias sets in exactly at the bulk Neel temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of a single protein by ultrafast X-ray diffraction

The idea of using ultrashort X-ray pulses to obtain images of single proteins frozen in time has fascinated and inspired many. It was one of the arguments for building X-ray free-electron lasers. According to theory, the extremely intense pulses provide sufficient signal to dispense with using crystals as an amplifier, and the ultrashort pulse duration permits capturing the diffraction data before the sample inevitably explodes. This was first demonstrated on biological samples a decade ago on the giant mimivirus. Since then, a large collaboration has been pushing the limit of the smallest sample that can be imaged. The ability to capture snapshots on the timescale of atomic vibrations, while keeping the sample at room temperature, may allow probing the entire conformational phase space of macromolecules. Here we show the first observation of an X-ray diffraction pattern from a single protein, that of Escherichia coli GroEL which at 14 nm in diameter is the smallest biological sample ever imaged by X-rays, and demonstrate that the concept of diffraction before destruction extends to single proteins. From the pattern, it is possible to determine the approximate orientation of the protein. Our experiment demonstrates the feasibility of ultrafast imaging of single proteins, opening the way to single-molecule time-resolved studies on the femtosecond timescale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Non-equilibrium anisotropic colloidal single crystal growth with DNA

Abstract Anisotropic colloidal crystals are materials with novel optical and electronic properties. However, experimental observations of colloidal single crystals have been limited to relatively isotropic habits. Here, we show DNA-mediated crystallization of two types of nanoparticles with different hydrodynamic radii that form highly anisotropic, hexagonal prism microcrystals with AB 2 crystallographic symmetry. The DNA directs the nanoparticles to assemble into a non-equilibrium crystal shape that is enclosed by the highest surface energy facets (AB 2 (10 $$\overline 1$$ 1 ¯ 0) and AB 2 (0001)). Simulations and theoretical arguments show that this observation is a consequence of large energy barriers between different terminations of the AB 2 (10 $$\overline 1$$ 1 ¯ 0) facet, which results in a significant deceleration of the (10 $$\overline 1$$ 1 ¯ 0) facet growth rate. In addition to reporting a hexagonal colloidal crystal habit, this work introduces a potentially general plane multiplicity mechanism for growing non-equilibrium crystal shapes, an advance that will be useful for designing colloidal crystal habits with important applications in both optics and photocatalysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Reply to ‘Increases in temperature do not translate to increased flooding’

Replying to Wasko et al. Nature Communications https://doi.org/10.1038/s41467-019-13613-4 (2019). We are thankful for the interest of Wasko et al.1 in our work2. The correspondence from Wasko et al. argued that our finding on the positive scaling rate between storm runoff extremes and temperature can be mainly attributed to snowmelt processes, and claimed that storm runoff extremes should have a negative scaling rate globally. However, we do not agree with their arguments for several reasons.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Anisotropic resistance with a 90° twist in a ferromagnetic Weyl semimetal, Co 2 MnGa

Weyl semimetals exhibit exotic magnetotransport phenomena such as the chiral anomaly and surface-to-bulk quantum oscillations (Weyl orbits) due to chiral bulk states and topologically protected surface states. Here we report a unique transport property in crystals of the ferromagnetic nodal-line Weyl semimetal Co 2 MnGa that have been polished to micron thicknesses using a focused ion beam. These thin crystals exhibit a large planar resistance anisotropy (10 × ) with axes that rotate by 90 degrees between opposite faces of the crystal. We use symmetry arguments and electrostatic simulations to show that the observed anisotropy resembles that of an isotropic conductor with surface states that are impeded from hybridization with bulk states. The origin of these states awaits further experiments that can correlate the surface bands with the observed 90° twist.

36 MATERIALS SCIENCE↗