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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Calculations of single crystal elastic constants for yttria partially stabilised zirconia from powder diffraction data

Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals. Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Revival of Metal-Insulator and Ferromagnetic-Paramagnetic Transitions by Ni Substitution at Mn Site in Charge-Ordered Monovalent Doped Nd{sub 0.75}Na{sub 0.25}MnO{sub 3} Manganites

Nd{sub 0.75}Na{sub 0.25}Mn{sub 1−x}Ni{sub x}O{sub 3} (x = 0 − 0.07) were synthesized using a conventional solid-state synthesis method to investigate the effect of Ni substitution on their magnetic and electrical transport properties. XRD analysis using the Rietvield refinement method showed an increase in unit cell volume with increasing Ni content, indicating the possibility of substituting Ni for the Mn site. For x = 0, magnetization measurements showed paramagnetic (PM) to antiferromagnetic (AFM) transition at the transition temperature, T{sub N} ∼ 185 K, which may be related to the presence of charge-ordering (CO) state. For Ni-substituted samples, ferromagnetic (FM) to PM transition was induced with Curie temperature (T{sub C}), increasing from 91 K (x = 0.01) to 115 K (x = 0.03), followed by decreases in T{sub C} to 60 K (x = 0.07). Electrical resistivity measurements showed that samples for x ≤ 0.01 exhibited insulator behavior while both x = 0.03 and 0.05 samples exhibited metal-insulator transition suggesting that the CO state is weakened. For x = 0.07, the sample shows re-entrant of insulating characteristic. Inducement of FM metallic (FMM) state, as well as increased of T{sub C} for x = 0.03 is suggested to be related to FM SE between Ni{sup 2+} and Mn{sup 4+}, which suppressed the CO state, hence inducing double-exchange (DE)-like mechanism. In addition, an increase in resistivity was observed as temperature decreased below the resistivity minimum (R{sub min}) at T{sub min} ∼ 40 K for x = 0.05 is possibly due to the Kondo-like effect mechanism. On one hand, the M(H) curve showed the presence of a hysteresis loop for x = 0 and 0.01 at T= 60 and 80 K, indicating the presence of an unstable phase, which may be related with the CO-AFM phase. For x = 0.03, no hysteresis loop was observed, indicating the suppression of the CO-AFM. Intriguingly, for x = 0.05 and 0.07, small hysteresis loop was observed, indicating the possible presence of a minor AFM component. Further, the observed MR behavior in present studies can be understood as a result of a decreased scattering mechanism in the presence of magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Projective imaging of high-energy nuclei via coherent exclusive vector meson production in electron-nucleus collisions

One of the major goals of modern nuclear experiments is to study the distributions of gluons inside nuclei at high energy. A key measurement is the coherent exclusive vector meson (VM) production in diffractive electron-nucleus collisions, where the gluon spatial distribution inside the nucleus can be obtained through a Fourier transform of the squared nuclear momentum transfer (|t|) distribution. This research aims to overcome the two main obstacles of the |t| measurement: limited precision in measuring |t| arising from the momentum resolution of the outgoing electron and the overwhelming incoherent background. We demonstrate that by measuring the projected |t| distribution along the direction perpendicular to the electron scattering plane, the effect of the outgoing electron’s momentum resolution can be effectively mitigated, and the diffractive pattern is largely restored. Furthermore, we propose to measure the angular distribution of the VM’s decay daughters to statistically remove the incoherent background.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Conformational Isomerization of Imide Anions Governs Solvation and Transport in Water-in-Salt Electrolytes

The behavior of highly concentrated electrolytes departs radically from the dilute-solution theory, yet the molecular origin of this transformation remains unresolved. Here, we identify the conformational isomerization of molecular ions as a decisive, previously unrecognized control parameter governing structure and transport in crowded aqueous electrolytes. Across a series of fluorosulfonimide anions, we show that increasing concentration drives a collective shift from extended transoid to compact cisoid conformers, revealed by small-angle X-ray scattering, vibrational spectroscopy, pulsed-field gradient NMR, and molecular dynamics simulations. This conformational transition triggers a collapse of the hydrogen-bonded water network and the emergence of densely packed ionic domains with confined water, producing a qualitative change in Li+ transport from solvent-mediated diffusion to network-confined hopping. Anion size and asymmetry systematically tune the onset of this transition, demonstrating that molecular geometry dictates mesoscale organization and dynamics in the ion-rich regime. Our results establish ion conformation, not merely composition or coordination, as a fundamental thermodynamic variable in concentrated solutions, providing a chemical framework that unifies solvation structure and transport in water-in-salt electrolytes and suggesting new principles for designing dense ionic media.

Nguyen, Huong TD↗
DOE OSTI2015

Simulation of the interaction between discrete breathers of various types in a Pt{sub 3}Al crystal nanofiber

It is known that, in a molecular dynamics model of Pt{sub 3}Al crystal, a discrete breather (DB) with soft type nonlinearity (DB1) can be excited, which is characterized by a high degree of localization on a light atom (Al), stationarity, as well as a frequency that lies in the gap of the phonon spectrum and decreases with increasing amplitude of the DB. In this paper, it is demonstrated that a DB with hard type nonlinearity (DB2) can be excited in a Pt{sub 3}Al nanofiber; this DB is localized on several light atoms, can move along the crystal, and has a frequency that lies above the phonon spectrum and increases with the DB amplitude. It is noteworthy that the presence of free surfaces of a nanofiber does not prevent the existence of DB1 and DB2 in it. Collisions of two DBs counterpropagating with equal velocities, as well as a collision of DB2 with a standing DB1, are considered. Two colliding DBs with hard type nonlinearity are repelled almost elastically, losing only insignificant part of their energy during the interaction. DB2 is also reflected from a standing DB1; in this case, the energy of the breathers is partially scattered into the Al sublattice. The results obtained indicate that DBs can transfer energy along a crystal over large distances. During the collision of two or more DBs, the energy localized in space can be as high as a few electron-volts; this allows one to raise the question of the participation of DBs in structural transformations of the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Double injection, resonant-tunneling recombination, and current-voltage characteristics in double-graphene-layer structures

We evaluate the effect of the recombination associated with interlayer transitions in ungated and gated double-graphene-layer (GL) structures on the injection of electrons and holes. Using the proposed model, we derive analytical expressions for the spatial distributions of the electron and hole Fermi energies and the energy gap between the Dirac points in GLs as well as their dependences on the bias and gate voltages. The current-voltage characteristics are calculated as well. The model is based on hydrodynamic equations for the electron and hole transports in GLs under the self-consistent electric field. It is shown that in undoped double-GL structures with weak scattering of electrons and holes on disorder, the Fermi energies and the energy gap are virtually constant across the main portions of GLs, although their values strongly depend on the voltages and recombination parameters. In contrast, the electron and hole scattering on disorder lead to substantial nonuniformities. The resonant inter-GL tunneling enables N-shaped current-voltage characteristics provided that GLs are sufficiently short. The width of the current maxima is much larger than the broadening of the tunneling resonance. In the double-GL structures with relatively long GLs, the N-shaped characteristics transform into the Z-shaped characteristics. The obtained results are in line with the experimental observations [Britnell et al., Nat. Commun. 4, 1794–1799 (2013)] and might be useful for design and optimization of different devices based on double-GL structures, including field-effect transistors and terahertz lasers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetic field effects in an octupolar quantum spin liquid candidate

Quantum spin liquid (QSL) is a disordered state of quantum-mechanically entangled spins commonly arising from frustrated magnetic dipolar interactions. However, QSL in some pyrochlore magnets can also come from frustrated magnetic octupolar interactions. Although the key signature for both dipolar and octupolar interaction-driven QSL is the presence of a spin excitation continuum (spinons) arising from the spin quantum number fractionalization, an external magnetic field-induced ferromagnetic order will transform the spinons into conventional spin waves in a dipolar QSL. By contrast, in an octupole QSL, the spin waves carry octupole moments that do not couple, in the leading order, to an external magnetic field or to neutron moments but will contribute to the field dependence of the heat capacity. Here, in this study, we use neutron scattering to show that the application of a large external magnetic field to Ce 2 Zr 2 O 7 , an octupolar QSL candidate, induces an Anderson-Higgs transition by condensing the spinons into a static ferromagnetic ordered state with octupolar spin waves invisible to neutrons but contributing to the heat capacity. Our theoretical calculations also provide a microscopic, qualitative understanding for the presence of octupole scattering at large wave vectors in Ce 2 Sn 2 O 7 pyrochlore, and its absence in Ce 2 Zr 2 O 7 . Therefore, our results identify Ce 2 Zr 2 O 7 as a strong candidate for an octupolar U(1) QSL, establishing that frustrated magnetic octupolar interactions are responsible for QSL properties in Ce-based pyrochlore magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Asymptotic symmetries of massless QED in even dimensions

In this work, we consider the scattering of massless particles coupled to an abelian gauge field in 2n-dimensional Minkowski spacetime. Weinberg’s soft photon theorem is recast asWard identities for infinitely many new nontrivial symmetries of the massless QED S-matrix, with one such identity arising for each propagation direction of the soft photon. These symmetries are identified as large gauge transformations with angle-dependent gauge parameters that are constant along the null generators of null infinity. Almost all of the symmetries are spontaneously broken in the standard vacuum and the soft photons are the corresponding Goldstone bosons. In conclusion, our result establishes a relationship between soft theorems and asymptotic symmetry groups in any even dimension.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Temperature-dependent adsorption of surfactant molecules and associated crystallization kinetics of noncentrosymmetric Fe(IO{sub 3}){sub 3} nanorods in microemulsions

Graphical abstract: - Highlights: • Crystallization of Fe(IO{sub 3}){sub 3} in microemulsions probed by hyper-Rayleigh scattering. • A faster growth and a better shape control of nanorods are obtained at 80 °C. • Different persistent cell deformations are related to the crystallization kinetics. • A temperature-dependent adsorption of surfactants on nanorods is suggested. - Abstract: Aggregation-induced crystallization of iron iodate nanorods within organic–inorganic aggregates of primary amorphous precursors is probed by time-dependent hyper-Rayleigh scattering measurements in Triton X-100 based-microemulsions. In the context of a growing interest of noncentrosymmetric oxide nanomaterials in multi-photon bioimaging, we demonstrate by a combination of X-ray diffraction and electron microscopy that an increase in the synthesis of temperature results in faster crystallization kinetics and in a better shape-control of the final Fe(IO{sub 3}){sub 3} nanorods. For initial microemulsions of fixed composition, room-temperature synthesis leads to bundles of 1–3 μm long nanorods, whereas shorter individual nanorods are obtained when the temperature is increased. Results are interpreted in terms of kinetically unfavorable mesoscale transformations due to the strong binding interactions with Triton molecules. The interplay between the nanorod crystallization kinetics and their corresponding unit cell deformation, evidenced by lattice parameter refinements, is attributed to a temperature-dependent adsorption of surfactants molecules at the organic–inorganic interface.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Celestial leaf amplitudes

Celestial amplitudes may be decomposed as weighted integrals of AdS 3 -Witten diagrams associated to each leaf of a hyperbolic foliation of spacetime. We show, for the Kleinian three-point MHV amplitude, that each leaf subamplitude is smooth except for the expected light-cone singularities. Moreover, we find that the full translationally-invariant celestial amplitude is simply the residue of the pole in the leaf amplitude at the point where the total conformal weights of the gluons equals three. This full celestial amplitude vanishes up to light-cone contact terms, as required by spacetime translation invariance, and reduces to the expression previously derived by Mellin transformation of the Parke-Taylor formula.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Photoluminescence and compositional-structural properties of ion-beam sputter deposited Er-doped TiO{sub 2−x}N{sub x} films: Their potential as a temperature sensor

Er-doped TiO{sub 2−x}N{sub x} films were grown by Ar{sup +} ion-beam sputtering a Ti + Er target under different N{sub 2} + O{sub 2} high-purity atmospheres. The compositional-structural properties of the samples were investigated after thermal annealing the films up to 1000 °C under a flow of oxygen. Sample characterization included x-ray photoelectron spectroscopy, grazing incidence x-ray diffraction, Raman scattering, and photoluminescence experiments. According to the experimental data, both composition and atomic structure of the samples were very sensitive to the growth conditions and annealing temperature. In the as-deposited form, the N-rich TiO{sub 2−x}N{sub x} films presented TiN crystallites and no photoluminescence. As the thermal treatments proceed, the films were transformed into TiO{sub 2} and Er{sup 3+}-related light emission were observed in the visible and near-infrared ranges at room-temperature. Whereas the development of TiO{sub 2} occurred due to the insertion-diffusion of oxygen in the films, light emission originated because of optical bandgap widening and/or structural-chemical variations in the vicinity of the Er{sup 3+} ions. Finally, the photoluminescence results in the visible range suggested the potential of the present samples in producing an optically based temperature sensor in the ∼150–500 K range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Electronic Origin of Delicate Antiferromagnetism in Fe 𝑥 ⁢NbS 2

Among the family of intercalated transition-metal dichalcogenides (TMDs), Fe 𝑥 ⁢NbS 2 is found to possess unique current-induced resistive switching behaviors, tunable antiferromagnetic states, and a commensurate charge order, all of which are tied to a critical Fe doping of 𝑥 𝑐 = 1/3. However, the electronic origin of such extreme stoichiometry sensitivities remains unclear. Combining angle-resolved photoemission spectroscopy (ARPES) with density functional theory (DFT) calculations, we identify and characterize a dramatic eV-scale electronic restructuring that occurs across the 𝑥𝑐. Moment-carrying Fe 3⁢𝑑 𝑧 2 electrons manifest as narrow bands within 200 meV of the Fermi level, distinct from other transition metal intercalated TMD magnets. These states strongly hybridize with itinerant electrons in the TMD layer and rapidly lose coherence above 𝑥 𝑐 due to correlation-driven effects. This sudden quasiparticle decoherence collapses the Fe-Nb hybridization, which explicitly suppresses the out-of-plane effective Fe-Fe exchange interaction, driving the transformation of the magnetic ground state from an antiferromagnetic stripe phase to a zigzag phase. Furthermore, these observations resemble the exceptional electronic and magnetic sensitivity of strongly correlated systems, and demonstrate that quantifying orbital-specific hybridization via ARPES offers an alternative pathway to evaluate effective magnetic exchange in metallic magnets, complementing inelastic neutron and resonant x-ray scattering probes.

Angle-resolved photoemission spectroscopy↗
NASA NTRS1990

Task reports on developing techniques for scattering by 3D composite structures and to generate new solutions in diffraction theory using higher order boundary conditions

There are two tasks described in this report. First, an extension of a two dimensional formulation is presented for a three dimensional body of revolution. With the introduction of a Fourier expansion of the vector electric and magnetic fields, a coupled two dimensional system is generated and solved via the finite element method. An exact boundary condition is employed to terminate the mesh and the fast fourier transformation is used to evaluate the boundary integrals for low O(n) memory demand when an iterative solution algorithm is used. Second, the diffraction by a material discontinuity in a thick dielectric/ferrite layer is considered by modeling the layer as a distributed current sheet obeying generalized sheet transition conditions (GSTC's).

Volakis, John L.↗
NASA NTRS2018

Retrievals of Cloud Droplet Size from the Research Scanning Polarimeter Data: Validation Using In Situ Measurements

We present comparisons of cloud droplet size distributions (DSDs) retrieved from the research scanning polarimeter (RSP) data with correlative in situ measurements made during the North Atlantic Aerosols and Marine Ecosystems Study (NAAMES). The airborne portion of this field experiment was based out of St. John's airport, Newfoundland, Canada with the focus of this paper being on the deployment in May - June 2016. RSP was onboard the NASA C-130 aircraft together with an array of in situ and other remote sensing instrumentation. The RSP is an along-track scanner measuring the polarized and total reflectance in 9 spectral channels. Its uniquely high angular resolution allows for characterization of liquid water droplet sizes using the rainbow structure observed in the polarized reflectance over the scattering angle range from 135 to 165.degrees The rainbow is dominated by single scattering of light by cloud droplets, so its structure is characteristic specifically of the droplet sizes at cloud top (within unit optical depth into the cloud, equivalent to approximately 50m). A parametric fitting algorithm applied to the polarized reflectance provides retrievals of the droplet effective radius and variance assuming a prescribed size distribution shape (gamma distribution). In addition to this, we use a non-parametric method, the Rainbow Fourier Transform (RFT), which allows us to retrieve the droplet size distribution itself. The latter is important in the case of clouds with complex microphysical structure, or multiple layers of cloud, which result in multi-modal DSDs. During NAAMES the aircraft performed a number of flight patterns specifically designed for comparisons between remote sensing retrievals and in situ measurements. These patterns consisted of two flight segments above the same straight ground track. One of these segments was flown above clouds allowing for remote sensing measurements, while the other was near the cloud top where cloud droplets were sampled. We compare the DSDs retrieved from the RSP data with in situ measurements made by the Cloud Droplet Probe (CDP). The comparisons generally show good agreement (better than 1 micron for effective radius and in most cases better than 0.02 for effective variance) with deviations explainable by the position of the aircraft within the cloud, or by the presence of additional cloud layers between the cloud being sampled by the in situ instrumentation and the altitude of the remote sensing segment. In the latter case, the multi-modal DSDs retrieved from the RSP data were consistent with the multi-layer cloud structures observed in the correlative High Spectral Resolution Lidar (HSRL) profiles. The results of these comparisons provide a rare validation of polarimetric droplet size retrieval techniques, demonstrating their accuracy and robustness and the potential of satellite data of this kind on a global scale.

Remote Sensing↗
DOE OSTI2016

Effect of SrO Doping on LaGaO 3 Synthesis via Magnetron Sputtering

The high temperature growth behavior of epitaxial LaGaO 3 thin films with and without SrO is determined with real-time X-ray scattering. In this study, we find SrO alters the thin film growth mode of LaGaO 3 , both when predeposited on a surface as well as when SrO and LaGaO 3 are codeposited. We also find that depositing a small amount of SrO on a LaGaO 3 surface induces significant structural rearrangement in the film. We describe mechanisms under which these transformations can occur. In conclusion, the strong effect of SrO on the microstructure of La 1–x Sr x GaO 3 likely has wider implications for other ionically conducting oxide materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

N -way parametric frequency beamsplitter for quantum photonics

Optical networks are the leading platform for the transfer of information due to their low loss and ability to scale to many information channels using optical frequency modes. To fully leverage the quantum properties of light in this platform, it is desired to manipulate higher-dimensional superpositions by orchestrating linear, beamsplitter-type interactions between several channels simultaneously. We propose a method of achieving simultaneous, all-to-all coupling between N optical frequency modes via N -way Bragg-scattering four-wave mixing. By exploiting the frequency degree of freedom, additional modes can be multiplexed in an interaction medium of fixed volume and loss while avoiding the introduction of excess noise. We generalize the theory of the frequency-encoded two-mode interaction to N modes under this four-wave-mixing approach, finding that arbitrary unitary transformations are possible through successive four-wave-mixing pump configurations. We experimentally verify the quantum nature of this scheme by demonstrating three-way multiphoton interference. Two input photons are shared among three frequency modes and display interference differing from that of two classical (coherent-state) inputs. These results show the potential of our approach for the scalability of photonic quantum information processing to general N -mode systems in the frequency domain. Published by the American Physical Society 2025

Oliver, Richard (ORCID:0000000207760657)↗
DOE OSTI2025

Characterization and Optimization of the Fitting of Quantum Correlation Functions

This case study presents a characterization and optimization of an application code for extracting parton distribution functions from high energy electron-proton scattering data. Profiling this application code reveals that the phase-space density computation accounts for 93% of the overall execution time for a single iteration on a single core. When executing multiple iterations in parallel on a multicore system, the application spends 78% of its overall execution time idling due to load imbalance. We address these issues by first transforming the application code from Python to C++ and then tackling the application load imbalance via a hybrid scheduling strategy that combines dynamic and static scheduling. These techniques result in a 62% reduction in CPU idle time and a 2.46x speedup in overall execution time per node. In addition, the typically enabled power-management mechanisms in supercomputers (e.g., AMD Turbo Core, Intel Turbo Boost, and RAPL) can significantly impact intra-node scalability when more than 50% of the CPU cores are used. This finding underscores the importance of understanding system interactions with power management, as they can adversely impact application performance, and highlights the necessity of intra-node scaling tests to identify performance degradation that inter-node scaling tests might otherwise overlook.

Chuang, Pi-Yueh [Virginia Tech,Dept. of Computer S↗