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At least 487 records · Page 27

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Environment of Metal–O–Fe Bonds Enabling High Activity in CO 2 Reduction on Single Metal Atoms and on Supported Nanoparticles

Single-atom catalysts are often reported to have catalytic properties that surpass those of nanoparticles, while a direct comparison of sites common and different for both is lacking. In this work, we show that single atoms of the Pt-group embedded into the surface of Fe 3 O 4 have a greatly enhanced interaction strength with CO 2 compared with Fe 3 O 4 surface. The strong CO 2 adsorption on single Rh atoms and corresponding low activation energies lead to two-orders-of-magnitude higher conversion rates of CO 2 compared to Rh nanoparticles. This high activity of single atoms stems from the partially oxidic state imposed by their coordination to the support. Fe 3 O 4 -supported Rh nanoparticles follow the behavior of single atoms for CO 2 interaction and reduction, which is attributed to the dominating role of partially oxidic sites at the Fe 3 O 4 -Rh interface. Thus, we show a likely common catalytic chemistry for two kinds of materials thought to be different, and we show that single atoms of Pt-group metals on Fe 3 O 4 are an especially successful material for catalyzed reactions that depend primarily upon sites with the metal-O-Fe environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Study of local structure and magnetism in high-T(sub c) copper oxide superconductors

The muon spin rotation (MUSR) study of local magnetism of Sr-doped La2CuO4 is reviewed. Emphasis is placed on magnetic order as detected by local and bulk probes with local atomic environments studied by x ray absorption fine structure (XAFS). Correlations between the MUSR study of local magnetic ordering and the bulk magnetization study are presented along with a discussion of the dependence upon oxygen stoichiometry. Results are presented for both superconducting phases and magnetic phases. Recent data which reveals the existence of local magnetic ordering in the hydrogen-doped YBa2Cu3O7 system are also discussed.

Budnick, J. I.↗

NASA NTRS1991

Studies of local magnetism and local structure in La(2-x)Sr(x)CuO4

The muon spin rotation (MUSR) study of local magnetism of Sr-doped La2CrO4 is reviewed. Emphasis is placed on magnetic order as detected by local and bulk probes with local atomic environments studies by x ray absorption fine structure (XAFS). Correlations between the MUSR study of local magnetic ordering and the bulk magnetization study are presented along with a discussion of the dependence upon oxygen stoichiometry. Results are presented for both superconducting phases and magnetic phases. Recent data which reveals the existence of local magnetic ordering in the hydrogen-doped YBa2Cu3O7 system are also discussed.

Budnick, J. I.↗

DOE OSTI2023

Solving the electronic structure problem for over 100000 atoms in real space

Using a real-space high-order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent field convergence of a system with over 100000 atoms: a Si 107,641 ⁢H 9,084 nanocluster with a diameter of 16 nm. Our approach uses Chebyshev-filtered subspace iteration to speed up the convergence of the eigenspace, and blockwise Hilbert space-filling curves to speed up sparse matrix-vector multiplications, all of which are implemented in the parsec code. For the largest system, we utilized 2048 nodes (114 688 cores) on the Frontera machine in the Texas Advanced Computing Center. Our quantitative analysis of the electronic structure shows how it gradually approaches its bulk counterpart as a function of nanocluster size. The band gap is enlarged due to quantum confinement in nanoclusters, but decreases as the system size increases, as expected. In conclusion, our work serves as a proof of concept for the capacity of the real-space approach in efficiently parallelizing very large calculations using high-performance computer platforms, which can straightforwardly be replicated in other systems with more than 10 5 atoms.

0-dimensional systems↗

DOE OSTI2023

Spin-squeezing-enhanced dual-species atom interferometric accelerometer employing large momentum transfer for precision test of the equivalence principle

Here, we theoretically investigate the feasibility of applying spin squeezing to a light pulse atom interferometer in the presence of large momentum transfer using off resonant Raman transitions, in order to enhance the sensitivity of accelerometry close to the Heisenberg limit. We also show how to implement this scheme in a dual-species atom interferometer for a precision test of the equivalence principle by measuring the Eötvös parameter, and to identify the spin squeezing protocol that is best suited for such an experiment. For a space borne platform in low Earth orbit, such a scheme may eventually enable the measurement of the Eötvös parameter with a sensitivity of the order of 10 -20 within 150 days when 10 5 atoms are employed in each cycle of the experiment.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Structural Phase Transitions in the van der Waals Ferromagnets Fe x Pd y Te 2

Two-dimensional van der Waals (vdW) magnets are attracting significant attention, both as platforms for studying fundamental magnetic interactions and for the exciting possibility of utilizing them as building blocks in devices and heterostructures, which may lead to new physical phenomena and functionalities. Here, we provide a detailed study of the crystal structure and physical properties of the recently discovered vdW ferromagnet FePd 2 Te 2 . We find this compound has a relatively wide width of formation, and grow single crystals with compositions Fe x Pd y Te 2 where x ranges from 0.9 to 1.1 and y from 1.8 to 2.5, respectively. Temperature-dependent X-ray diffraction and transport measurements reveal that a first-order structural transition occurs in the range of T = 360–420 K, where the critical temperature, modulation wave vector, and corresponding room-temperature crystal structures all depend on chemical composition. Above the transition, the compounds with Pd fraction y > 2 adopt a disordered derivative of the tetragonal FeTe structure, with the Fe layer showing mixed Fe/Pd occupancy and the extra Pd atoms partially occupying interstitial sites. Below 370 K, the structure is incommensurately modulated, likely associated with the complex ordering of Pd/Fe atoms in the metal layers or the interstitial Pd in the vdW gaps. For y < 2, the composition Fe 1.1 Pd 1.8 Te 2 has monoclinic symmetry at room temperature that is consistent with the reported structure of FePd 2 Te 2 . This phase undergoes a structural transition at 420 K for which the high temperature structure is yet to be determined; however, based on the similarities with the y > 2 compounds, we speculate that its T > 420 K structure is also tetragonal. Importantly, the high temperature, symmetry-breaking structural transition observed here provides a likely explanation for the origin of the structural domains previously observed in FePd 2 Te 2 . All compounds investigated in the Fe x Pd y Te 2 series show metallic behavior, with magnetic characterization indicating that they are easy-plane, hard, ferromagnets with T C spanning 98–180 K. Both the critical temperature for the structural transition and the Curie temperature are moderately suppressed with increasing Pd fraction y and corresponding decreasing Fe fraction x, indicating that synthetic control over x and y paves way for the further exploration of these compounds.

crystal structure↗

NASA NTRS2001

Phase modulation for reduced vibration sensitivity in laser-cooled clocks in space

The standard interrogation technique in atomic beam clocks is square-wave frequency modulation (SWFM), which suffers a first order sensitivity to vibrations as changes in the transit time of the atoms translates to perceived frequency errors. Square-wave phase modulation (SWPM) interrogation eliminates sensitivity to this noise.

frequency standard frequency modulation phase modu↗

DOE OSTI2024

Precise Modulation of CO 2 Sorption in Ti 8 Ce 2 –Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility

Investigating the structure-property correlation in porous materials is a fundamental and consistent focus in various scientific domains, especially within sorption research. Metal oxide clusters with capping ligands, characterized by intrinsic cavities formed through specific solid-state packing, demonstrate significant potential as versatile platforms for sorption investigations due to their precisely tunable atomic structures and inherent long-range order. This study presents a series of Ti 8 Ce 2 -oxo clusters with subtle variations in coordinated linkers and explores their sorption behavior. Notably, Ti 8 Ce 2 -BA (BA denotes benzoic acid) manifests a distinctive two-step profile during CO 2 adsorption, accompanied by a hysteresis loop. This observation marks a new instance within the metal oxide cluster field. Of intrigue, the presence of unsaturated Ce(IV) sites was found to be correlated with the stepped sorption property. Moreover, the introduction of an electrophilic fluorine atom, positioned ortho or para to the benzoic acid, facilitated precise control over gate pressure and stepped sorption quantities. Advanced in-situ techniques systematically unraveled the underlying mechanism behind this unique sorption behavior. The findings elucidate that robust Lewis base-acid interactions are established between CO 2 molecules and Ce ions, consequently altering the conformation of coordinated linkers. Conversely, the F atoms primarily contribute to gate pressure variation by influencing the Lewis acidity of the Ce sites. This research advances the understanding in fabricating metal-oxo clusters with structural flexibility and provides profound insights into their host-guest interaction motifs. Furthermore, these insights hold substantial promise across diverse fields and offer valuable guidance for future adsorbent designs grounded in fundamental theories of structure-property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

X-ray investigation of molten crystal hydrates H2SO4(nH2O) and HNO3(nH2O)

Integral analysis of the intensity of the electron density distribution curve in molten crystal hydrates provided by X-ray analysis, permits the following conclusions on the structure of the complex SO and NO ions, and the short-range order in the structure of the solution. The SO4 ion in the solution has a tetrahedral structure with an S to O distance equal to 1.5 A. For the NO3 in the solution, a planar triangular shape is probable, with an N to O distance equal to 1.2 A. Preferential distances between each of the oxygens of the SO ion and the nearest molecules of water proved near to the corresponding distances in solid crystal hydrates. For an (H2SO4)(H2O) solution, the average number of water molecules surrounding each oxygen atom of the SO4 (--) ion was on the order of 1.3 molecules. Hence the preferential distances between the water molecules and the oxygen atoms of the SO ion, and the preference of their mutual position, correspond to the fixed position of these same elements of the structure in the solid crystal hydrate.

Romanova, A. V.↗

DOE OSTI2022

Magnons and magnetic fluctuations in atomically thin MnBi 2 Te 4

Electron band topology is combined with intrinsic magnetic orders in MnBi 2 Te 4 , leading to novel quantum phases. Here we investigate collective spin excitations (i.e. magnons) and spin fluctuations in atomically thin MnBi 2 Te 4 flakes using Raman spectroscopy. In a two-septuple layer with non-trivial topology, magnon characteristics evolve as an external magnetic field tunes the ground state through three ordered phases: antiferromagnet, canted antiferromagnet, and ferromagnet. The Raman selection rules are determined by both the crystal symmetry and magnetic order while the magnon energy is determined by different interaction terms. Using non-interacting spin-wave theory, we extract the spin-wave gap at zero magnetic field, an anisotropy energy, and interlayer exchange in bilayers. We also find magnetic fluctuations increase with reduced thickness, which may contribute to a less robust magnetic order in single layers.

36 MATERIALS SCIENCE↗

NASA NTRS1981

Titan's hydrogen torus

A model of Titan's hydrogen torus, capable of describing its time evolution under the influence of the gravitational fields of both the satellite and the planet, is presented. Estimated lifetimes for hydrogen atoms near Titan's orbit of the order of 10 to the 7th s, based on recent Pioneer 11 measurements, suggest that the torus completely encircles Saturn and is angularly unsymmetric, having an enhanced gas density near the satellite. New model calculations confirm this and provide an explanation for the torus detected by the Copernicus satellite and the UV instrument of Pioneer 11. Agreement between calculated and observed Lyman alpha intensities suggests a hydrogen escape flux between 1 x 10 to the 9th/sq cm-s and 3 x 10 to the 9th/sq cm-s should be operative at Titan. This produces a torus containing some 10 to the 34th hydrogen atoms.

Smyth, W. H.↗

DOE OSTI2025

Coexistence of ordered and disordered vacancies in tungsten diboride with a broken hexagonal symmetry

As an important member of transition-metal borides, tungsten diboride (i.e., WB 2+𝑥 ) contains complex atomic vacancies with the originally assigned hexagonal symmetries, exhibiting many fascinating properties such as superconductivity and superior hardness. However, due to the difficulties in exploring atomic vacancies of transition-metal borides, the actual structure and composition of WB 2+𝑥 have been long-standing unsettled issues, which have impeded in-depth understanding of its structural stability and origins of such extraordinary properties. Here, we report a systematic investigation of the crystal structure of high-pressure synthesized WB 2+𝑥 samples by combination of state-of-the-art diffraction techniques and microstructural observations, leading to the discovery of an unusual coexistence of both the ordered and disordered atomic vacancies in WB 2+𝑥 with a broken hexagonal symmetry that can be well described by a dual-phase model involving hP12-W 0.70 ⁢B 1.73 and P1-W 0.75⁢ B 1.64 . Superposition of thin sample layers with disordered vacancies along the [001] or [110] direction is revealed to produce ordered vacancies, rationalizing the observed size-dependent symmetry breaking. In conclusion, these findings not only provide solid foundations for studying the phase stability and properties of this boride but also give powerful insights into how the intricate atomic vacancies can influence crystal structures of transition-metal borides.

high pressure↗

DOE OSTI2021

Lattice symmetry breaking transition and critical size limit for ferroic orders in nanophase BiFeO3

Finite size effects on the ferroic orders in BiFeO 3 are studied by atomic pair distribution function analysis and magnetic measurements. While bulk rhombohedral BiFeO 3 exhibits ferroelectricity and antiferromagnetism with a cycloidal magnetic moment arrangement leading to zero magnetization and weak magnetoelectric coupling, BiFeO 3 nanoparticles with a size smaller than the spin cycloid period of 62 nm preserve their polar rhombohedral structure and develop ferromagnetism, thus exhibiting coexisting polarization and nonzero magnetization that enhances the magnetoelectric coupling. When the nanoparticles become smaller than 17 nm, however, their crystal lattice expands and becomes nonpolar cubic. They also become superparamagnetic and thus simultaneously cease exhibiting both ferroelectricity and ferromagnetism. Our findings shed light on the interaction between the lattice structure and ferroic orders in nanophase perovskites and also provide a rare example of a lattice symmetry breaking phase transition that determines their critical size.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1977

Measurement of the Specific Refractivities of CF4 and C2F6

In order to relate the measured fringe shift of an interferometer to density, the relation between density rho and refractive index n must be known. For gases where the refractive index is close to unity, this relation between density and refractive index is very closely approximated by (n - 1) = K rho where K is the specific refractivity, or the Gladstone-Dale constant. The specific refractivity, which is weakly dependent on wavelength and temperature, is readily available for a number of common test gases such as N2 and air. For more unique test gases such as CF4 and C2F6 for which refractive index data at optical wavelengths is not readily available, the constants can be estimated from the atomic refractivities of carbon and fluorine. In order to verify this estimation, a two-beam interferometer was used to experimentally determine the specific refractivities of CF4 and C2F6. This data was required for holographic interferometric measurements made at the Langley Hypersonic CF4 Tunnel. A Twyman-Green interferometer with a He-Ne laser light source of vacuum wavelength lambda equal to 633 nm was used to measure the constants. One beam of the two-beam interferometer passed through an optical cell of known inside length l which could be evacuated and slowly filled with the test gas to a density of 7.2 kg/cu m for CF4 or 5.7 kg/cu m for C2F6. If the refractive index (and hence density) is constant along the optical path through the cell, the fringe shift M and density change Delta rho are related M = 2Kl Delta rho/lambda for the double pass interferometer. Thus K can be determined by measuring the fringe shift as the density is changed. The output of a photodiode used to detect the fringe shift was recorded on a strip chart recorder. The rate of pressure increase of the test gas in the cell was controlled such that the fringes shifted at a rate of 0.5 to 1 fringe per sec. The pressure in the test cell was measured with a high accuracy quartz crystal pressure transducer and recorded approximately every 20 fringe peaks. The temperature of the cell was measured with a thermocouple and recorded at the start, midpoint, and end of each test.

Burner, A. W.↗

NASA NTRSDate not supplied

On Computationally Efficient Radiative Transfer Calculations for Three-dimensional Entry Problems

The current work presents an efficient simulation framework for rigorously modeling radiative fields emanating from non-equilibrium planetary entry flows in complex three-dimensional domains. Key to this endeavor is adoption of finite-volume discretization in lieu of brute-force ray tracing. This change in conjunction with mesh sweeping and Lebedev-type quadrature for angular integration allows spatial-angular resolution of radiative transfer to be performed in a computationally tractable manner. Additionally, a new methodology has been established to build standalone reduced-order spectral databases for non-equilibrium radiative properties that can be applied to a broad range of hypersonic planetary entry problems with minimal loss in accuracy. The efficacy of the new framework has been demonstrated on the atomic nitrogen radiative system. The resulting reduced-order model requires three orders-of-magnitude fewer spectral evaluations and results in a 95% decrease in memory footprint. A comparative study for representative forebody and afterbody lines-of-sight from Stardust, FIRE II, and meteor entries into the Earth atmosphere indicates that both total intensity variation and detailed spectra can be retrieved with as few as 625 reduced-order groups (contrasting with the 100,000 frequencies in the original full set model). Similarly, three-dimensional predictions of radiative heating experienced by the Orion forebody are in excellent agreement with legacy radiation solvers while requiring only a sliver (roughly 0.5%) of computing wall time.

3D radiation↗

NASA NTRSDate not supplied

On Computationally Efficient Radiative Transfer Calculations for Three-Dimensional Entry Problems

3D radiation↗

DOE OSTI2025

A dissipation-induced superradiant transition in a strontium cavity-QED system

Driven-dissipative many-body systems are ubiquitous in nature and a fundamental resource for quantum technologies. However, they are also complex and hard to model because they cannot be described by the standard tools in equilibrium statistical mechanics. Probing nonequilibrium critical phenomena in pristine setups can illuminate fresh perspectives on these systems. Here, we use an ensemble of cold 88 Sr atoms coupled to a driven high-finesse cavity to study the cooperative resonance fluorescence (CRF) model, a classic driven-dissipative model describing coherently driven dipoles superradiantly emitting light. We observe its nonequilibrium phase diagram characterized by a second-order phase transition. Below a critical drive strength, the atoms quickly reach the so-called superradiant steady state featuring a macroscopic dipole moment; above the critical point, the atoms undergo persistent Rabi-like oscillations. At longer times, spontaneous emission transforms the second-order transition into a discontinuous first-order transition. Our observations pave the way for harnessing robust entangled states and exploring boundary time crystals in driven-dissipative systems.

Science & Technology - Other Topics↗

DOE OSTI2024

Nanosecond Structural Dynamics during Electrical Melting of Charge Density Waves in 1⁢T-TaS 2

Electrical control of charge density waves has been of immense interest, as the strong underlying electron-lattice interactions potentially open new, efficient pathways for manipulating their ordering and, consequently, their electronic properties. However, the transition mechanisms are often unclear as electric field, current, carrier injection, heat, and strain can all contribute and play varying roles across length scales and timescales. Here, we provide insight on how electrical stimulation melts the room temperature charge density wave order in 1T-TaS 2 by visualizing the atomic and mesoscopic structural dynamics from quasistatic to nanosecond pulsed melting. Using a newly developed ultrafast electron microscope setup with electrical stimulation, we reveal the order and strain dynamics during voltage pulses as short as 20 ns. The order parameter dynamics across a range of pulse amplitudes and durations support a thermally driven mechanism even for fields as high as 19 kV cm -1 . In addition, time-resolved imaging reveals a heterogeneous, mesoscopic strain response across the flake, including MHz-scale acoustic resonances that emerge during sufficiently short pulsed excitation which may modulate the order. In conclusion, these results suggest that metallic charge density wave phases like studied here may be more robust to electronic switching pathways than insulating ones, motivating further investigations at higher fields and currents in this and other related systems.

36 MATERIALS SCIENCE↗