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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Pressure-induced structural phase transitions in CrSBr

There is growing interest in combining chemical complexity with external stimuli like pressure, field, and light for property control in van der Waals solids. This is because extreme conditions trigger the development of new states of matter and functionality. In this work, we bring together synchrotron-based infrared absorption, Raman scattering, and diamond anvil cell techniques with first-principles calculations of the lattice dynamics and energy landscape to reveal the series of structural phase transitions in CrSBr. By tracking how the phonons change under pressure, we uncover a remarkable chain of complex symmetry modifications, interlayer interactions, and chemical reactions. A group-subgroup analysis suggests that CrSBr undergoes an orthorhombic Pmmn → monoclinic P2/m transition at 7.6 GPa, and based upon a comparison with model oxychlorides like FeOCl and CrOCl, we propose that changes in the pendant halide groups drive the system to a P2 1 /m-like space group above 15.3 GPa. Compression above 20.2 GPa is irreversible, resulting in the formation of an entirely new compound that is metastable for months. This work opens the door to the use of pressure and possibly strain to control the properties of CrSBr.

Microscopy↗
NASA NTRS1996

Structure of Water Ice in the Solar System

Nearly all of the properties of solar system ices (chemical reaction rates, volatile retention and release, vaporization behavior, thermal conductivity, infrared spectral characteristics and the like) are a direct consequence of ice structure. However, the characterization of astrophysical ices and their laboratory analogs has typically utilized indirect measurements which yield phenomenological interpretations. When water ice is vapor-deposited at 14 K and warmed until it volatilizes in moderate vacuum, the ice undergoes a series of amorphous to amorphous and amorphous to crystalline structural transitions which we have characterized by diffraction methods. These structural transitions correlate with and underlie many phenomena observed in laboratory infrared and gas release experiments. The elucidation of the dynamic structural changes which occur in vapor-deposited water ice as a function of time, temperature and radiation history allows for the more complete interpretation of remote observations of astrophysical ices and their laboratory analogs.

Blake, David↗
NASA NTRS1984

Mean streamwise spacing of organized structures in transitional and developed bounded turbulent flows

The mean periods of passage of organized structures detected by a wide variety of criteria in all regions of turbulent boundary layers, pipes, and channel flows over a range of two Reynolds number decades are compared to that of the transition 'spike'. When scaled with the local mean velocities and the shear layer thicknesses to form a nondimensional streamwise spacing, they fall within a fairly narrow range of TU/delta = 1.5-3.5. The streamwise spacing shows little variation across most of the shear layer for any particular data set.

Wallace, J. M.↗
NASA NTRS1974

Noise produced by the large-scale transition region structure of turbulent jets

The 'orderly' structure which has been observed recently by numerous researchers within the transition region of subsonic turbulent jets is analyzed to reveal its noise-producing potential. For the case of a circular jet, this structure is modeled as a train of toroidal vortex rings which are formed near the jet exit and propagate downstream. The noise produced by the model is evaluated from a reformulation of Lighthill's expression for the far-field acoustic density which emphasizes the importance of the vorticity within the turbulent flow field. It is shown that the noise production occurs mainly close to the jet exit and depends primarily upon temporal changes in the toroidal radii. These results suggest a new approach to noise suppression which has been substantiated experimentally.

Hardin, J. C.↗
NASA NTRS1989

Coherent structures in transitional and turbulent free shear flows

The development of a quantitative understanding of large-scale coherent structures in shear flows has led to the recognition of their evolutionary features and 'rules' of nonlinear interaction among each other. These determinations, in conjunction with the study of fine-grained turbulence and mean motion, constitute a general view of hydrodynamical instabilities that has resulted in useful concepts for the achievement of shear-flow control. The dynamical role of longitudinal structures in free shear flows is presently exemplified by the axisymmetric and helical modes in a round jet, which resemble the two-dimensional and spanwise-periodic three-dimensional modes in a two-dimensional mean flow.

Liu, J. T. C.↗
NASA NTRS1991

Cross-flow vortex structure and transition measurements using multi-element hot films

An experiment on a 45-degree swept wing was conducted to study three-dimensional boundary-layer characteristics using surface-mounted, micro-thin, multi-element hot-film sensors. Cross-flow vortex structure and boundary-layer transition were measured from the simultaneously acquired signals of the hot films. Spanwise variation of the root-mean-square (RMS) hot-film signal show a local minima and maxima. The distance between two minima corresponds to the stationary cross-flow vortex wavelength and agrees with naphthalene flow-visualization results. The chordwise and spanwise variation of amplified traveling (nonstationary) cross-flow disturbance characteristics were measured as Reynolds number was varied. The frequency of the most amplified cross-flow disturbances agrees with linear stability theory.

Agarwal, Naval K.↗
NASA NTRS1987

Spanwise structures in transitional flow around circular cylinders

An experimental investigation of the flow around a smooth circular cylinder at the beginning of the critical transition, where the drag coefficient starts to decrease, was carried out. The measurements disclosed the presence of spanwise structures occurring symmetrically on both sides of the cylinder, associated with large amplitude, low frequency flow components. Mean pressure maps and spanwise cross correlations of pressures and velocities are presented.

Kim, H. J.↗
NASA NTRS1977

Mechanical properties and the electronic structure of transition of metal alloys

This interdiscipline research program was undertaken in an effort to investigate the relationship between the mechanical strength of Mo based alloys with their electronic structure. Electronic properties of these alloys were examined through optical studies, and the classical solid solution strengthening mechanisms were considered, based on size and molecular differences to determine if these mechanisms could explain the hardness data.

Arsenault, R. J.↗
NASA NTRS1986

Chromospheric and transition region structure of the Herbig emission stars HR 5999 and BN Ori

The IUE spectra of HR 5999 and BN Ori were analyzed, showing strong emission lines of C II, C IV, O I, and Si IV (also Mg II in HR 5999), indicating the presence of chromospheres and transition regions around these high mass premain sequence (PMS) stars. Infrared, optical, and ultraviolet observations show that BN Ori has a spectral type of FO-2 IIIe, a bolometric luminosity of 36 L, age 1.5 million yr, and mass 2 to 2.5 solar mass. As HR 5999 fades, the ratio of total to selective absorption increases indicating the appearance of larger grains or changes in grain alignment. Emission measure distributions are used to investigate the atmospheric structure of the stars. As HR 5999 fades the emission measure distribution rises systematically and the inferred transition region pressures increase. The transition region and chromospheric radiative losses are large and imply input mechanical energy fluxes similar to those of lower mass PMS stars.

Brown, A.↗
DOE OSTI2025

High-resolution neutron diffraction determination of noncollinear antiferromagnetic order in the honeycomb magnetoelectric Fe 4 ⁢Nb 2⁢ O 9

Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, Fe 4 ⁢Nb 2 ⁢O 9 has attracted special attention because of its pronounced dielectric signal at high magnetic transition temperatures. However, the magnetic ground state, which is essential information for understanding its unusual magnetoelectricity, remains unclarified. Here, we report a noncollinear magnetic ground state of Fe 4 ⁢Nb 2 ⁢O 9 . To examine the magnetoelectric effect associated with sequential magnetic and structural transitions upon cooling, we conducted combined x-ray diffraction, magnetic susceptibility, magnetization, dielectric constant, and magnetodielectric experiments. Powder neutron diffraction experiments revealed a series of magnetic Bragg peaks and clear splitting of peaks via structural transition. Magnetic Rietveld refinements, combined with group theory analysis, determined a noncollinear antiferromagnetic structure including a significant 𝑐-axis moment component at 1.5 K. This article provides insights into the understanding of its magnetoelectric properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

Development of Complexity Science and Technology Tools for NextGen Airspace Research and Applications

The objective of this research by NextGen AeroSciences, LLC is twofold: 1) to deliver an initial "toolbox" of algorithms, agent-based structures, and method descriptions for introducing trajectory agency as a methodology for simulating and analyzing airspace states, including bulk properties of large numbers of heterogeneous 4D aircraft trajectories in a test airspace -- while maintaining or increasing system safety; and 2) to use these tools in a test airspace to identify possible phase transition structure to predict when an airspace will approach the limits of its capacity. These 4D trajectories continuously replan their paths in the presence of noise and uncertainty while optimizing performance measures and performing conflict detection and resolution. In this approach, trajectories are represented as extended objects endowed with pseudopotential, maintaining time and fuel-efficient paths by bending just enough to accommodate separation while remaining inside of performance envelopes. This trajectory-centric approach differs from previous aircraft-centric distributed approaches to deconfliction. The results of this project are the following: 1) we delivered a toolbox of algorithms, agent-based structures and method descriptions as pseudocode; and 2) we corroborated the existence of phase transition structure in simulation with the addition of "early warning" detected prior to "full" airspace. This research suggests that airspace "fullness" can be anticipated and remedied before the airspace becomes unsafe.

Holmes, Bruce J.↗
DOE OSTI2026

Adsorption, charge transfer and a coverage-driven transition of alkali metals on rutile TiO 2 (110)

The interaction of alkali metals with metal oxide surfaces is central to tuning surface reactivity in heterogeneous catalysis and photocatalysis. Here we present a comprehensive DFT+U study of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on the (110) surface of rutile TiO 2 . At low coverage (θ = 1/8), all alkali metals bind preferentially to bridging oxygen sites with adsorption energies in the range −4.06 to −3.33 eV, transferring nearly one full electron (0.92–0.99 |e|) to the substrate and inducing Ti 4+ → Ti 3+ reduction. The excess charge localizes preferentially at subsurface Ti sites in the form of small polarons. Diffusion barriers indicate facile motion along bridging-oxygen rows, whereas inter-row hopping is strongly hindered. Coverage effects were examined systematically for potassium: adsorption energy and charge transfer per K atom decrease monotonically with increasing θ. Strikingly, a sharp energy discontinuity occurs between θ = 4/8 and θ = 5/8 (ΔE ≈ 1 eV per atom), which we identify as a coverage-driven structural transition arising from steric packing constraints and enhanced K–K electrostatic repulsion once every (1×1) surface cell is occupied. This structural transition perfectly correlates with a dramatic drop in the work function down to an ultra-low minimum of 0.84 eV at θ=5/8, followed by a metallization- driven recovery at higher coverages. Ab initio molecular dynamics simulations confirm zigzag K arrangements at moderate coverage (θ = 1/3), while at high coverage (θ = 2/3) short-range K–K correlations emerge without long-range order. These results provide atomistic insight into the structure–activity relationships underlying alkali promotion effects on oxide-supported catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Thermodynamic properties and phase transitions in CO2 molecular clusters

The thermodynamic properties of (CO2)N molecular aggregates of size N between 2 and 13 have been investigated. These crystallites exhibit well defined orientational order-disorder rotational transitions accompanied by a structural transition into a plastic crystallite phase. In addition, they exhibit melting and disassociation transitions. It is shown that the interpretation of experimental data, based upon dimer properties, depends crucially on these results. Equilibrium structures and orientations are also given.

Etters, R. D.↗
NASA NTRS1994

Morphology of the interstellar cooling lines detected by COBE

The Far-Infrared Absolute Spectrophotometer (FIRAS) on the COBE satellite has conducted an unbiased survey of the far-infrared emission from our Galaxy. The first results of this survey were reported by Wright et al. (1991). We report the results of new analyses of this spectral survey, which includes emission lines from 158 micrometer C(+), 122 and 205 micrometer N(+), 370 and 609 micrometer C(0), and CO J = 2 goes to 1 through J = 5 goes to 4. We report the morphological distribution along the Galactic plane (b = 0 deg) of the spectral line emission, and the high Galactic latitude intensities of the C(+) and 205 micrometer N(+) emission. In the Galactic plane the 205 micrometer line of N(+) generally follows the 158 micrometer C(+) line distribution, but the intensities scale as I(N(+) 205 micrometer) varies as I(C(+) 158 micrometer)(exp 1.5) toward the inner Galaxy. The high Galactic latitude intensity of the 158 micrometer fine-structure transition from C(+) is I(C(+) 158 micrometer) = (1.43 +/- 0.12) x 10(exp -6) csc (absolute value of b) ergs/sq cm s sr for absolute value of b greater than 15 deg, and it decreases more rapidly than the far-infrared intensity with increasing Galactic latitude. C(+) and neutral atomic hydrogen emission are closely correlated with a C(+) cooling rate of (2.65 +/- 0.15) x 10(exp -26) ergs/s. We conclude that this emission arises almost entirely from the cold neutral medium. The high Galactic latitude intensity of the 205 micrometer fine-structure transition from N(+) is I(N(+) 205 micrometer) = (4 +/- 1) x 10(exp -8) csc (absolute value of b) ergs/((sq cm)(s)(sr)) arising entirely from the warm ionized medium. We estimate the total ionizing photon rate in the Galaxy to be phi = 3.5 x 10(exp 53) ionizing photons per second, based on the 205 micrometer N(+) transition.

Bennett, C. L.↗
DOE OSTI2025

Magnetostriction and temperature dependent Gilbert damping in boron doped Fe 80 ⁢Ga 20 thin films

Magnetic thin films with strong magnetoelastic coupling and low Gilbert damping are key materials for many magnetoelectric devices. Here, we investigated the effects of boron doping concentration on magnetostriction and temperature dependent Gilbert damping in magnetron sputtered (Fe 80 ⁢Ga 20 ) 1−𝑥 ⁢B 𝑥 films. A crystalline to amorphous structural transition was observed for a boron content near 8% and coincided with a decrease in coercivity from 76 Oe to 3 Oe. A 10% doping concentration is optimal for achieving both large magnetostriction of 48.8 ppm and low Gilbert damping of 6×10 −3 . The temperature dependence of the damping shows an increase at low temperatures with a peak around 40 K, and we associate the relative increase Δ⁢𝛼/𝛼 RT with magnetoelastic contributions to the damping, which has a maximum of 55.7% at 8% boron. An increase in the inhomogeneous linewidth broadening was observed in the structural transition regime at about 8% boron concentration. Furthermore, this study suggests that incorporation of glass forming elements, in this case boron, into Fe 80 ⁢Ga 20 is a practical pathway for simultaneously achieving enhanced magnetoelastic coupling and reduced Gilbert damping.

Cryogenics↗
DOE OSTI2025

Single-crystalline orthorhombic GdAlGe as a rare-earth magnetic Dirac nodal-line metal

Crystal engineering is a method for discovering new quantum materials and phases, which may be achieved using external pressure or strain. Chemical pressure is unique in that it generates internal pressure perpetually to the lattice. As an example, GdAlSi from the rare-earth (𝑅) 𝑅⁢Al⁢𝑋 (𝑋=Si or Ge) family of Weyl semimetals is considered. Replacing Si with the larger isovalent element Ge creates sufficiently large chemical pressure to induce a structural transition from the tetragonal structure of GdAlSi, compatible with a Weyl semimetallic state, to an orthorhombic phase in GdAlGe, resulting in an inversion-symmetry-protected nodal-line metal. We find that GdAlGe hosts an antiferromagnetic ground state with two successive orderings, at 𝑇 N ⁢1=35K and 𝑇 N ⁢2=30K. In-plane isothermal magnetization shows a magnetic field induced metamagnetic transition at 6.2 T for 2 K. Furthermore, electron-hole compensation gives rise to a large magnetoresistance of ∼100% at 2 K and 14 T. Angle-resolved photoemission spectroscopy measurements and density functional theory calculations reveal a Dirac-like linear band dispersion over an exceptionally large energy range of ∼1.5eV with a high Fermi velocity of ∼10 6 m/s, a rare feature not observed in any magnetic topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Approximations for proton excitation of coronal ion fine structure

Explicit approximations that yield proton excitation cross sections and rate coefficients for fine-structure transitions in a wide variety of ions over the low and intermediate energy ranges are obtained in terms of the electric quadrupole transition probability and quadrupole radial integral of a given ion. The range of applicability of these approximations is discussed, and comparisons are made with available cross sections and rate coefficients. Values of quadrupole radial integrals are given for ground configurations of even-Z elements in higher stages of ionization. Proton excitation rate coefficients are computed for coronal transitions involving fine-structure levels in the ions Fe XIII, Fe XV, Fe XVIII, Fe XXI, and Ca XIII.

Kastner, S. O.↗