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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Wall-crossing invariants: from quantum mechanics to knots

We offer a pedestrian-level review of the wall-crossing invariants. The story begins from the scattering theory in quantum mechanics where the spectrum reshuffling can be related to permutations of S-matrices. In nontrivial situations, starting from spin chains and matrix models, the S-matrices are operatorvalued and their algebra is described in terms of R- and mixing (Racah) U-matrices. Then the Kontsevich-Soibelman (KS) invariants are nothing but the standard knot invariants made out of these data within the Reshetikhin-Turaev-Witten approach. The R and Racah matrices acquire a relatively universal form in the semiclassical limit, where the basic reshufflings with the change of moduli are those of the Stokes line. Natural from this standpoint are matrices provided by the modular transformations of conformal blocks (with the usual identification R = T and U = S), and in the simplest case of the first degenerate field (2, 1), when the conformal blocks satisfy a second-order Shrödinger-like equation, the invariants coincide with the Jones (N = 2) invariants of the associated knots. Another possibility to construct knot invariants is to realize the cluster coordinates associated with reshufflings of the Stokes lines immediately in terms of check-operators acting on solutions of the Knizhnik-Zamolodchikov equations. Then the R-matrices are realized as products of successive mutations in the cluster algebra and are manifestly described in terms of quantum dilogarithms, ultimately leading to the Hikami construction of knot invariants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Scattering amplitudes and N -body post-Minkowskian Hamiltonians in general relativity and beyond

We present a general framework for calculating post-Minskowskian, classical, conservative Hamiltonians for N non-spinning bodies in general relativity from relativistic scattering amplitudes. Novel features for N > 2 are described including the subtraction of tree-like iteration contributions and the calculation of non-trivial many-body Fourier transform integrals needed to construct position space potentials. A new approach to calculating these integrals as an expansion in the hierarchical limit is described based on the method of regions. As an explicit example, we present the O(G 2 ) 3-body momentum space potential in general relativity as well as for charged bodies in Einstein-Maxwell. The result is shown to be in perfect agreement with previous post-Newtonian calculations in general relativity up to O(G 2 v 4 ). Furthermore, in appropriate limits the result is shown to agree perfectly with relativistic probe scattering in multi-center extremal black hole backgrounds and with the scattering of slowly-moving extremal black holes in the moduli space approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

The evolution of coal porosity during pyrolysis

Gasification of coal, municipal waste, or other organic materials is a potential hydrogen source that entails complex thermal decomposition and transport processes. This study provides a multiscale analysis of these processes for sub-bituminous (Usibelli, Healy, Alaska) and lignite (Center, North Dakota) coals and provides data useful for process design. The chemistry, mineralogy, and pore structures of pyrolyzed coal and their evolution with thermal decomposition are discussed. Samples pyrolyzed at 200–1000 °C were analyzed by small-angle neutron scattering; ultra-small, small-, and wide-angle X-ray scattering; and other complementary techniques. Scanning electron microscopy showed new pores in the high-temperature-pyrolyzed material. Upon heating, the coals became progressively denser, and the concentration of hydrogen decreased. Changes in pore volume fell into three temperature ranges: an initial, low-temperature range that, for the Usibelli coal, involved an increase in overall porosity; a mid-temperature range associated with pore volume loss; and a high-temperature range associated with significant porosity increase and char formation. This transformation was paralleled by changes in fractal dimension and correlation length. The higher the pyrolysis temperature the greater the small-pore-volume fraction and overall surface area became. Pyrolysis increased the lateral size of coal crystallites, decreased the amorphous fraction, and increased the aromatics fraction and overall coal rank. Comparisons of neutron and X-ray scattering data and subsequent water uptake studies showed that pre-dried coals can re-hydrate relatively rapidly upon exposure to air, which can significantly affect the porosity calculated from small-angle-scattering data. Fits to the cumulative porosity curves provide a method for modeling the physical and chemical transformation of hydrogen-containing feedstock during gasification.

Anovitz, Lawrence {Larry} [ORNL] (ORCID:0000000226↗
DOE OSTI2016

Coherent scattering of an atom in the field of a standing wave under conditions of initial quantum correlation of subsystems

Coherent scattering of a two-level atom in the field of a quantized standing wave of a micromaser is considered under conditions of initial quantum correlation between the atom and the field. Such a correlation can be produced by a broadband parametric source. The interaction leading to scattering of the atom from the nonuniform field occurs in the dispersion limit or in the wing of the absorption line of the atom. Apart from the quantized field, the atom simultaneously interacts with two classical counterpropagating waves with different frequencies, which are acting in the plane perpendicular to the atom’s propagation velocity and to the wavevector of the standing wave. Joint action of the quantized field and two classical waves induces effective two-photon and Raman resonance interaction on the working transition. The effective Hamiltonian of the interaction is derived using the unitary transformation method developed for a moving atom. A strong effect is detected, which makes it possible to distinguish the correlated initial state of the atom and the field in the scattering of atom from the state of independent systems. For all three waves, scattering is not observed when systems with quantum correlation are prepared using a high-intensity parametric source. Conversely, when the atom interacts only with the nonuniform field of the standing wave, scattering is not observed in the case of the initial factorized state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Phase relations of Fe 3 C and Fe 7 C 3 up to 185 GPa and 5200 K: Implication for the stability of iron carbide in the Earth's core

We have investigated phase relations and melting behavior of Fe 3 C and Fe 7 C 3 using X-ray diffraction in a laser-heated diamond cell up to 185 GPa and 5200 K. Our results show that the starting Fe 3 C sample decomposes into a mixture of solid orthorhombic Fe 7 C 3 and hcp-Fe at above 145 GPa upon laser heating and then transforms into Fe-C liquid and solid Fe 7 C 3 at temperatures above 3400 K. Using the intensity of the diffuse scattering as a primary criteria for detecting melting, the experimentally derived liquidus for a bulk composition of Fe 3 C fitted with the Simon-Glatzel equation is T m (K) = 1800 × [1 + (P m -5.7)/15.10 ± 2.55] 1/2.41 ± 0.17 at 24–185 GPa, which is ~500 K higher than the melting curve of iron reported by Anzellini et al. (2013) at Earth's core pressures. The higher melting point and relative stability of Fe 7 C 3 in Fe-rich Fe-C system at Earth's core conditions indicate that Fe 7 C 3 could solidify out of the early Earth's molten core to become a constituent of the innermost inner core.

58 GEOSCIENCES↗
DOE OSTI2025

Evolution of Structural Order and Magnetic Anisotropy in Yb 0.5 (Co 1– x Fe x ) 3 Ge 3 through Doping of a Kagome Lattice

Kagome materials provide fruitful grounds for exploring the intersection of topology and magnetism. In this article, the single crystal growth of Yb 0.5 (Co 1–x Fe x ) 3 Ge 3 (x = 0.00, 0.25, 0.50, 0.75, and 1.00) is reported. As Fe is substituted into the Co-containing kagome net, the structure transforms from the disordered Y 0.5 Co 3 Ge 3 /CoSn-type hybrid structure to the ordered HfFe 6 Ge 6 -type structure. Diffusive scattering is observed in all doped concentrations that eventually converge to a single reflection in the Fe end member, ultimately doubling the unit cell along the c-axis. Anisotropic magnetic measurements were performed to evaluate how the magnetism of the kagome lattice is influenced by Fe substitution. Magnetic interactions are primarily observed along the c-axis. Additionally, a reorientation of the magnetic easy axis is observed with increasing Fe incorporation, highlighting how the magnetism of this material can be chemically tuned. Resistivity with unusual behavior observed in the doped compositions is also reported. Furthermore, the rationale behind the structural evolution from disordered to ordered is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Size-dependent phase transition of Er 2 O 3 under high pressure

In this work, The size effect on the structural and optical properties of cubic Er 2 O 3 was investigated under pressure by in-situ angular dispersive synchrotron x-ray diffraction (AD-XRD), Raman scattering, photoluminescence (PL), and impedance spectroscopy. Contrary to the phase transition sequence of cubic→monoclinic→hexagonal in bulk Er 2 O 3 , a transformation from cubic directly to hexagonal was observed in Er 2 O 3 nanoparticals. Compared with bulk Er 2 O 3 , nano-Er 2 O 3 showed an obvious elevation of phase transition pressure and larger bulk module. A third-order Birch-Murnaghan fitting yields zero pressure bulk moduli ( B 0 ) of 181(5), and 226(4) GPa and their pressure derivatives ( B' 0 ) of 4.0(7), 1.9(5) for the cubic and hexagonal phases, respectively. The multiple PL lines of 4 S 3/2 → 4 I 15/2 originating from the cubic phase are also altered due to phase transformation. The impedance spectroscopy indicated that the nano-Er 2 O 3 is an insulator up to 30 GPa. These findings give a fresh understanding of size influence on the phase transition sequences and sheds light on the applications of nano-Er 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Hydrogenation effects on carrier transport in boron-doped ultrananocrystalline diamond/amorphous carbon films prepared by coaxial arc plasma deposition

Boron-doped ultrananocrystalline diamond/hydrogenated amorphous carbon composite (UNCD/a-C:H) films were deposited by coaxial arc plasma deposition with a boron-blended graphite target at a base pressure of <10{sup −3} Pa and at hydrogen pressures of ≤53.3 Pa. The hydrogenation effects on the electrical properties of the films were investigated in terms of chemical bonding. Hydrogen-scattering spectrometry showed that the maximum hydrogen content was 35 at. % for the film produced at 53.3-Pa hydrogen pressure. The Fourier-transform infrared spectra showed strong absorptions by sp{sup 3} C–H bonds, which were specific to the UNCD/a-C:H, and can be attributed to hydrogen atoms terminating the dangling bonds at ultrananocrystalline diamond grain boundaries. Temperature-dependence of the electrical conductivity showed that the films changed from semimetallic to semiconducting with increasing hydrogen pressure, i.e., with enhanced hydrogenation, probably due to hydrogenation suppressing the formation of graphitic bonds, which are a source of carriers. Carrier transport in semiconducting hydrogenated films can be explained by a variable-range hopping model. The rectifying action of heterojunctions comprising the hydrogenated films and n-type Si substrates implies carrier transport in tunneling.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Testing Fixture For Microwave Integrated Circuits

Testing fixture facilitates radio-frequency characterization of microwave and millimeter-wave integrated circuits. Includes base onto which two cosine-tapered ridge waveguide-to-microstrip transitions fastened. Length and profile of taper determined analytically to provide maximum bandwidth and minimum insertion loss. Each cosine taper provides transformation from high impedance of waveguide to characteristic impedance of microstrip. Used in conjunction with automatic network analyzer to provide user with deembedded scattering parameters of device under test. Operates from 26.5 to 40.0 GHz, but operation extends to much higher frequencies.

Romanofsky, Robert↗
NASA NTRS1991

A comparison of three time-dependent wave packet methods for calculating electron-atom elastic scattering cross sections

Three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials are compared. The three methods are the time-dependent amplitude density method (TDADM), a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, the time-dependent amplitude density is propagated, while in the other two, the wave function is propagated. As a numerical example, phase shifts and cross sections are calculated using a screened Coulomb, Yukawa type potential over the range 200-1000 eV. It is found that, in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l = 0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy.

Judson, Richard S.↗
NASA NTRS1984

Bidirectional Spectral Reflectance of Earth Resources: Influence of Scene Complexity and Atmospheric Effects on Remote Sensing

Practical methods for remote sensing when scene complexity and atmospheric effects modify intrinsic reflective properties are developed. The radiation history from ground to space of light reflected from individual leaves is initially multiply scattered within the crop canopy, whose geometry provides a controlling influence, then scattered and attenuated as a result of transmission through the Earth's atmosphere. The experimental and theoretical tools for studying these effects quantitatively are under development. A new radiative transfer code which uses Fourier transforms to solve the 3-D equation of transfer was developed. The initial version permits inhomogeneous non-Lambertian surfaces but assumes horizontal uniformity for the atmosphere. The computational results are in excellent agreement with Monte Carlo calculations. Laboratory apparatus to study the variation of spectral reflectance of individual leaves as a function of illumination incidence angle and reflection angle was used. These data can then be used in models to determine canopy scattering effects. Stress tests by observing leaf reflectance at 0.9 microns as a function of time following clipping from the stem was performed. A reflectance increase due to loss of water has been observed.

Diner, D. J.↗
DOE OSTI2015

Scattering Solar Thermal Concentrators

This program set out to explore a scattering-based approach to concentrate sunlight with the aim of improving collector field reliability and of eliminating wind loading and gross mechanical movement through the use of a stationary collection optic. The approach is based on scattering sunlight from the focal point of a fixed collection optic into the confined modes of a sliding planar waveguide, where it is transported to stationary tubular heat transfer elements located at the edges. Optical design for the first stage of solar concentration, which entails focusing sunlight within a plane over a wide range of incidence angles (>120 degree full field of view) at fixed tilt, led to the development of a new, folded-path collection optic that dramatically out-performs the current state-of-the-art in scattering concentration. Rigorous optical simulation and experimental testing of this collection optic have validated its performance. In the course of this work, we also identified an opportunity for concentrating photovoltaics involving the use of high efficiency microcells made in collaboration with partners at the University of Illinois. This opportunity exploited the same collection optic design as used for the scattering solar thermal concentrator and was therefore pursued in parallel. This system was experimentally demonstrated to achieve >200x optical concentration with >70% optical efficiency over a full day by tracking with <1 cm of lateral movement at fixed latitude tilt. The entire scattering concentrator waveguide optical system has been simulated, tested, and assembled at small scale to verify ray tracing models. These models were subsequently used to predict the full system optical performance at larger, deployment scale ranging up to >1 meter aperture width. Simulations at an aperture widths less than approximately 0.5 m with geometric gains ~100x predict an overall optical efficiency in the range 60-70% for angles up to 50 degrees from normal. However, the concentrator optical efficiency was found to decrease significantly with increasing aperture width beyond 0.5 m due to parasitic waveguide out-coupling loss and low-level absorption that become dominant at larger scale. A heat transfer model was subsequently implemented to predict collector fluid heat gain and outlet temperature as a function of flow rate using the optical model as a flux input. It was found that the aperture width size limitation imposed by the optical efficiency characteristics of the waveguide limits the absolute optical power delivered to the heat transfer element per unit length. As compared to state-of-the-art parabolic trough CPV system aperture widths approaching 5 m, this limitation leads to an approximate factor of order of magnitude increase in heat transfer tube length to achieve the same heat transfer fluid outlet temperature. The conclusion of this work is that scattering solar thermal concentration cannot be implemented at the scale and efficiency required to compete with the performance of current parabolic trough CSP systems. Applied within the alternate context of CPV, however, the results of this work have likely opened up a transformative new path that enables quasi-static, high efficiency CPV to be implemented on rooftops in the form factor of traditional fixed-panel photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2014

Phase transformation in multiferroic Bi{sub 5}Ti{sub 3}FeO{sub 15} ceramics by temperature-dependent ellipsometric and Raman spectra: An interband electronic transition evidence

Thermal evolution and an intermediate phase between ferroelectric orthorhombic and paraelectric tetragonal phase of multiferroic Bi{sub 5}Ti{sub 3}FeO{sub 15} ceramic have been investigated by temperature-dependent spectroscopic ellipsometry and Raman scattering. Dielectric functions and interband transitions extracted from the standard critical-point model show two dramatic anomalies in the temperature range of 200–873 K. It was found that the anomalous temperature dependence of electronic transition energies and Raman mode frequencies around 800 K can be ascribed to intermediate phase transformation. Moreover, the disappearance of electronic transition around 3 eV at 590 K is associated with the conductive property.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Amorphization and recrystallization of single-crystalline hydrogen titanate nanowires by N{sup +} ion irradiation

We report on the phase transformation of hydrogen titanate (H{sub 2}Ti{sub 3}O{sub 7}) nanowires induced by 50 keV N{sup +} ion irradiation at room temperature with fluences of 1 × 10{sup 15} ions/cm{sup 2} and 1 × 10{sup 16} ions/cm{sup 2}, respectively. Using transmission electron microscopy, the internal structure of the ion irradiated nanowires is analyzed. At low fluence, a transformation from crystalline H{sub 2}Ti{sub 3}O{sub 7} to amorphous TiO{sub 2} is observed. However, at higher fluence, a remarkable crystalline-amorphous TiO{sub 2} core-shell structure is formed. At this higher fluence, the recrystallization occurs in the core of the nanowire and the outer layer remains amorphous. The phase transformation and formation of core-shell structure are explained using the thermal spike model, radiation enhanced diffusion, and classical theory of nucleation and growth under non-equilibrium thermodynamics. X-ray photoelectron spectroscopy and Raman scattering reveal further insight into the structure of the nanowires before and after ion irradiation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Benchmarking universal machine learning interatomic potentials for rapid analysis of inelastic neutron scattering data

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potentials (uMLIPs) offer a transformative alternative by employing pre-trained neural network surrogates to predict interatomic forces directly from atomic coordinates. This approach dramatically reduces computation time and minimizes the need for technical knowledge. In this paper, we produce a phonon database comprising nearly 5000 inorganic crystals to benchmark the performance of several leading uMLIPs. We further assess these models in real-world applications by using them to analyze experimental inelastic neutron scattering data collected on a variety of materials. Through detailed comparisons, we identify the strengths and limitations of these uMLIPs, providing insights into their accuracy and suitability for fast calculations of phonons and related properties, as well as the potential for real-time interpretation of neutron scattering spectra. Our findings highlight how the rapid advancement of AI in science is revolutionizing experimental research and data analysis.

inelastic neutron scattering↗
NASA NTRS1993

A theoretical and numerical study of polarimetric scattering and emission from random rough surfaces with anisotropic directional spectrum

In this paper, theoretical and numerical results of the polarimetric scattering and emission from random rough surfaces with anisotropic directional spectrum are presented for the remote sensing of ocean and soil surfaces. The polarimetric scattered field for rough dielectric surfaces is derived to the second order by the small perturbation method (SPM). It is found that the second-order scattered field is coherent in nature, and its coefficients for different polarizations present the lowest-order corrections to the Fresnel reflection coefficients of the surfaces. In addition, the cross-polarized (HV and VH) components of the coherent fields are reciprocal and not zero for surfaces with anisotropic directional spectrum when the azimuth angle of the incident direction is not aligned with the symmetry directions of surfaces. In order to verify the energy conservation condition of the theoretical results, which is important if the theory is to be applied to the passive polarimetry of rough surfaces, a Monte Carlo simulation is performed to numerically calculate the polarimetric reflectivities of one-dimensional random rough surfaces which are generated with a prescribed power-law spectrum in the spectral domain and transformed to the spatial domain by the FFT. The surfaces simulated by this approach are periodic with the period corresponding to the low-wavenumber cutoff. To calculate the scattering from periodic dielectric surfaces, the authors present a new numerical technique which applies the Floquet theorem to reduce the problem to one period and does not require the evaluation of one-dimensional periodic Green's function used in the conventional method of moment formulation. Once the scattering coefficients are obtained, the polarimetric Stokes vectors for the emission from the random surfaces are then calculated according to the Kirchhoff's law and are illustrated as functions of relative azimuth observation and row directions. The second-order SPM is also reduced to this one-dimensional case, and theoretical results for all four Stokes parameters are in excellent agreement with the numerical results obtained from the Monte Carlo simulation. Moreover, the second order coherent fields are found to be necessary for the theoretical evaluation of the third and fourth Stokes parameters. Without that, the reflectivities of random rough surfaces are significantly over-estimated, and the signs of the third and the fourth Stokes parameters are found to be incorrect, if calculated by using the first-order incoherent fields alone.

Yueh, S. H.↗
DOE OSTI2020

In-Operando Study of Shape Retention and Microstructure Development in a Hydrolyzing Sol–Gel Ink during 3D-Printing

3D printing of amorphous and crystalline ceramics is of paramount importance for the fabrication of a wide range of devices with applications across different technology fields. Printed ceramics are remarkably enabled by the sol-gel synthesis method in conjunction with continuous filament direct ink writing. During printing, multiple processes contribute to the evolution of inks including shape retention, chemical conversion, solidification, and microstructure formation. Traditionally, depending on the ink composition and printing environment, several mechanisms have been associated with the shape retention and solidification of 3D printed structures: gelation, rapid solvent evaporation, energy-driven phase transformation, and chemical-driven phase transformation. Understanding the fundamental differences between these mechanisms becomes key since they strongly influence the spatiotemporal evolution of the materials, as the out-of-equilibrium processes inherent to the extrusion, relaxation, and solidification of printed materials have significant effects on the materials properties. Herein, we investigate the shape retention mechanism and the hydrolysis-induced material conversion and microstructure formation during the 3D printing of a water reactive sol-gel ink that transforms into titanium dioxide-based ceramic. This study aims at identifying characteristic mechanisms associated with the material transformation, establishing connections between the microstructure development and the timescales associated with solidification under operando 3D-printing conditions. The investigation of this material's out-of-equilibrium pathways under processing conditions is enabled by time-resolved coherent X-ray scattering, providing simultaneous access to temporospatially resolved microstructural and dynamics information. Furthermore, we explore X-ray speckle tracking as a tool to resolve deformations of the microstructure in a printed filament associated with the deposition of consecutive filaments. Through this work, we aim at providing a fundamental understanding of the relationships behind these transformative processes in 3D printing and their timescales as the basis for achieving unprecedented control over printed materials microstructure.

36 MATERIALS SCIENCE↗