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At least 613 records · Page 34

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DOE OSTI2023

Metal-insulator transition and magnetism of SU(3) fermions in the square lattice

We study the SU(3) symmetric Fermi-Hubbard model (FHM) in the square lattice at 1/3-filling using numerically exact determinant quantum Monte Carlo and numerical linked-cluster expansion techniques. We present the different regimes of the model in the T–U plane, which are characterized by local and short-range correlations, and capture signatures of the metal-insulator transition and magnetic crossovers. These signatures are detected as the temperature scales characterizing the rise of the compressibility, and an interaction-dependent change in the sign of the diagonal spin-spin correlation function. The analysis of the compressibility estimates the location of the metal-insulator quantum critical point at U c /t ~ 6, and provides a temperature scale for observing Mott physics at finite T. Furthermore, from the analysis of the spin-spin correlation function we observe that for U/t ≳ 6 and T ~ J = 4⁢t 2 /U there is a development of a short-range two-sublattice (2SL) antiferromagnetic structure, as well as an emerging three-sublattice (3SL) antiferromagnetic structure as the temperature is lowered below T/J ≲ 0.57. This crossover from 2SL to 3SL magnetic ordering agrees with Heisenberg limit predictions, and has observable effects on the density of on-site pairs. Finally, we describe how the features of the regimes in the T–U plane can be explored with alkaline-earth-like atoms in optical lattices with currently achieved experimental techniques and temperatures. Furthermore, the results discussed in this paper provide a starting point for the exploration of the SU(3) FHM upon doping.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1978

Statement of Doctor Robert A. Frosch, Administrator, National Aeronautics and Space Administration

Short term views must be taken in order to concentrate on the foundations and steps to be followed in the next 10 years so that the need for, economics, and tangible values of long range dreams can be fully understood. Although the technological basis for many projected applications already exist, there is difficulty in obtaining funding for the initial steps toward the realization of any venture unless a quantitative basis can be demonstrated for the costs and benefits to be achieved. Computations are exaggerated for space systems because of their extreme front-end capitalization problems. The investment for satellite solar-powered satellite systems is comparable in magnitude to that contemplated for other energy systems, although there is a difference in the economics of the problem and in the technologies of the problem.

Frosch, R. A.↗

NASA NTRS1979

Vibrational dependence of pressure induced spectral linewidths and line shifts - Application of the infinite order sudden scattering approximation

The infinite order sudden (IOS) approximation to molecular rotation is applied to simplify the theory of linewidths and shifts in vibration-rotation spectra. This approximation is expected to be most accurate for hard, short-range collisions and is therefore complementary to Anderson theory which is best for weak, glancing collisions. The IOS approximation predicts identical linewidths and shifts for P- and R-branch transitions with the same line number. It also predicts zero line shifts for pure rotational spectra. The dependence of linewidths and shifts on vibrational band is seen to be due mainly to variation in diagonal vibrational matrix elements of the intermolecular potential. Calculations are performed for the 0-0, 0-1, and 0-2 bands of CO perturbed by He, using a theoretical interaction potential with no semiempirical or adjustable parameters; results are in satisfactory accord with experimental data.

Green, S.↗

DOE OSTI2026

A Solid State Zwitterionic Plastic Crystal With High Static Dielectric Constant

Solid materials with a high dielectric constant have a wide range of applications in the energy storage field. In this research, an imidazolium-based zwitterion is designed, synthesized, and confirmed to have a plastic crystal phase based on the following experimental and computational evidence: (i) the presence of long-range order with weak intermolecular forces and competing attractive-repulsive interactions along different crystallographic directions; (ii) the observation of more than one endotherm on heating including a solid-solid phase transition at T s-s = −26 °C and melting of the plastic crystal at T m = 72°C; (iii) a low entropy of fusion at melting (2.1 JK −1 mol −1 ); (iv) a strongly anisotropic morphology; (v) relatively fast dynamics originating from short-range degrees of freedom. Furthermore, it exhibits a very high dielectric constant in the plastic crystal solid state (147 at −10°C and 103 at 70°C) due to the rotational degrees of freedom of plastic crystals that arise from weak net intermolecular interactions of zwitterions due to only having two carbons between the anion and cation. This material conveniently remains in the plastic crystal phase within 50 K of ambient temperature. This discovery opens new opportunities in the search for solid-state high dielectric constant materials.

dielectric relaxation↗

DOE OSTI2024

Machine Learning a Simple Interpretable Short-Range Potential for Silica

A wide array of models, spanning from computationally expensive ab initio methods to a spectrum of force-field approaches, have been developed and employed to probe silica polymorphs and understand growth processes and atomic-level dynamical transitions in silica. However, the quest for a model capable of making accurate predictions with high computational efficiency for various silica polymorphs is still ongoing. Recent developments in short-range machine-learned models, such as GAP and NNPScan, have shown promise in providing reasonable descriptions of silica, but their computational cost remains high compared to force fields such as BKS which are based on simple interpretable functional forms. Here, in this study, we build on the recent success of our reinforcement learning (RL) workflow to derive a new set of optimal parameters for a promising short-range BKS-based model proposed by Soules. We use RL to navigate the eight-dimensional parameter space of the Soules potential using an experimental training data set that includes both local and global structural features from approximately 21 experimentally realized silica polymorphs, including high density phases and porous zeolites. We compare the performance of our machine-learned ML-Soules model with other high quality models including our recent machine-learned parametrization of BKS (ML-BKS), a machine-learned potential (GAP), as well as predictions of ab initio calculations with the highly fidelity SCAN functional. The ML-Soules accurately captures the relative energetic ordering of various polymorphs as well as their structural features at a significantly reduced computational expense. The ML-Soules model also reasonably captures the structure, density, and elastic constants of quartz, as well as metastable silica polymorphs. We further discuss the limitations of the Soules functional form and propose potential enhancements, including the incorporation of additional three-body terms and/or the utilization of different short-ranged functional forms to achieve greater accuracy for both global and local features in the modeling of silica while retaining low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Isotope effects in x-ray absorption spectra of liquid water

The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular dynamics based on the advanced deep-learning technique. The neural network is trained on ab initio data obtained with SCAN density functional theory. The experimentally observed isotope effect in x-ray absorption spectra is reproduced semiquantitatively in theory. Compared to the spectrum in normal water, the blueshifted and less pronounced pre- and main-edge in heavy water reflect that the heavy water is more structured at short- and intermediate-range of the hydrogen-bond network. In contrast, we find the isotope effect on the spectrum is negligible at post-edge, which is consistent with the identical long-range ordering in both liquids as observed in the diffraction experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1992

Thin film diamond temperature sensor array for harsh aerospace environment

The feasibility of using polycrystalline CVD diamond films as temperature sensors in harsh aerospace environment associated with hypersonic flights was tested using patterned diamond resistors, fabricated on flat or curved oxidized Si surfaces, as temperature sensors at temperatures between 20 and 1000 C. In this temperature range, the measured resistance was found to vary over 3 orders of magnitude and the temperature coefficient of resistance to change from 0.017/K to 0.003/K. After an annealing treatment, the resistance change was reproducible within 1 percent on the entire temperature range for short measuring times.

Aslam, M.↗

NASA NTRS2016

Femtosecond Photon-Counting Receiver

An optical correlation receiver is described that provides ultra-precise distance and/or time/pulse-width measurements even for weak (single photons) and short (femtosecond) optical signals. A new type of optical correlation receiver uses a fourth-order (intensity) interferometer to provide micron distance measurements even for weak (single photons) and short (femtosecond) optical signals. The optical correlator uses a low-noise-integrating detector that can resolve photon number. The correlation (range as a function of path delay) is calculated from the variance of the photon number of the difference of the optical signals on the two detectors. Our preliminary proof-of principle data (using a short-pulse diode laser transmitter) demonstrates tens of microns precision.

Photons↗

NASA NTRS2016

Femtosecond Photon-Counting Receiver

An optical correlation receiver is described that provides ultra-precise distance and/or time-pulse-width measurements even for weak (single photons) and short (femtosecond) optical signals. A new type of optical correlation receiver uses a fourth-order (intensity) interferometer to provide micron distance measurements even for weak (single photons) and short (femtosecond) optical signals. The optical correlator uses a low-noise-integrating detector that can resolve photon number. The correlation (range as a function of path delay) is calculated from the variance of the photon number of the difference of the optical signals on the two detectors. Our preliminary proof-of principle data (using a short-pulse diode laser transmitter) demonstrates tens of microns precision.

Photons↗

NASA NTRS2016

Femtosecond Photon-Counting Receiver

Photons↗

NASA NTRS2010

Ultra-Wideband Angle-of-Arrival Tracking Systems

Systems that measure the angles of arrival of ultra-wideband (UWB) radio signals and perform triangulation by use of those angles in order to locate the sources of those signals are undergoing development. These systems were originally intended for use in tracking UWB-transmitter-equipped astronauts and mobile robots on the surfaces of remote planets during early stages of exploration, before satellite-based navigation systems become operational. On Earth, these systems could be adapted to such uses as tracking UWB-transmitter-equipped firefighters inside buildings or in outdoor wildfire areas obscured by smoke. The same characteristics that have made UWB radio advantageous for fine resolution ranging, covert communication, and ground-penetrating radar applications in military and law-enforcement settings also contribute to its attractiveness for the present tracking applications. In particular, the waveform shape and the short duration of UWB pulses make it possible to attain the high temporal resolution (of the order of picoseconds) needed to measure angles of arrival with sufficient precision, and the low power spectral density of UWB pulses enables UWB radio communication systems to operate in proximity to other radio communication systems with little or no perceptible mutual interference.

Arndt, G. Dickey↗

DOE OSTI2022

Self-assembly of nanocrystals into strongly electronically coupled all-inorganic supercrystals

Colloidal nanocrystals of metals, semiconductors, and other functional materials can self-assemble into long-range ordered crystalline and quasicrystalline phases, but insulating organic surface ligands prevent the development of collective electronic states in ordered nanocrystal assemblies. We reversibly self-assembled colloidal nanocrystals of gold, platinum, nickel, lead sulfide, and lead selenide with conductive inorganic ligands into supercrystals exhibiting optical and electronic properties consistent with strong electronic coupling between the constituent nanocrystals. The phase behavior of charge-stabilized nanocrystals can be rationalized and navigated with phase diagrams computed for particles interacting through short-range attractive potentials. By finely tuning interparticle interactions, the assembly was directed either through one-step nucleation or nonclassical two-step nucleation pathways. In the latter case, the nucleation was preceded by the formation of two metastable colloidal fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Nonlinear Aeroacoustics Computations by the Space-Time CE/SE Method

The Space-Time Conservation Element and Solution Element Method, or CE/SE Method for short, is a recently developed numerical method for conservation laws. Despite its second order accuracy in space and time, it possesses low dispersion errors and low dissipation. The method is robust enough to cover a wide range of compressible flows: from weak linear acoustic waves to strong discontinuous waves (shocks). An outstanding feature of the CE/SE scheme is its truly multi-dimensional, simple but effective non-reflecting boundary condition (NRBC), which is particularly valuable for computational aeroacoustics (CAA). In nature, the method may be categorized as a finite volume method, where the conservation element (CE) is equivalent to a finite control volume (or cell) and the solution element (SE) can be understood as the cell interface. However, due to its careful treatment of the surface fluxes and geometry, it is different from the existing schemes. Currently, the CE/SE scheme has been developed to a matured stage that a 3-D unstructured CE/SE Navier-Stokes solver is already available. However, in the present review paper, as a general introduction to the CE/SE method, only the 2-D unstructured Euler CE/SE solver is chosen and sketched in section 2. Then applications of the 2-D and 3-D CE/SE schemes to linear, and in particular, nonlinear aeroacoustics are depicted in sections 3, 4, and 5 to demonstrate its robustness and capability.

Loh, Ching Y.↗

NASA NTRS2014

High-resolution Local Gravity Model of the South Pole of the Moon from GRAIL Extended Mission Data

We estimated a high-resolution local gravity field model over the south pole of the Moon using data from the Gravity Recovery and Interior Laboratory's extended mission. Our solution consists of adjustments with respect to a global model expressed in spherical harmonics. The adjustments are expressed as gridded gravity anomalies with a resolution of 1/6deg by 1/6deg (equivalent to that of a degree and order 1080 model in spherical harmonics), covering a cap over the south pole with a radius of 40deg. The gravity anomalies have been estimated from a short-arc analysis using only Ka-band range-rate (KBRR) data over the area of interest. We apply a neighbor-smoothing constraint to our solution. Our local model removes striping present in the global model; it reduces the misfit to the KBRR data and improves correlations with topography to higher degrees than current global models.

South Pole↗

DOE OSTI2023

Revisiting proton–proton fusion in chiral effective field theory

We calculate the S-factor for proton–proton fusion using chiral effective field theory interactions and currents. By performing order-by-order calculations with a variety of chiral interactions that are regularized and calibrated in different ways, we assess the uncertainty in the S-factor from the truncation of the effective field theory expansion and from the sensitivity of the S-factor to the short-distance axial current determined from three- and four-nucleon observables. We find that S(0) = (4.100 ± 0.024(syst) ± 0.013(stat) ± 0.008(g$_{A}$)) × 10$^{−23}$ MeV fm$^{2}$, where the three uncertainties arise, respectively, from the truncation of the effective field theory expansion, use of the two-nucleon axial current fit to few-nucleon observables and variation of the axial coupling constant within the recommended range. The increased value of S(0) compared to previous calculations is mainly driven by an increase in the recommended value for the axial coupling constant and is in agreement with a recent analysis based on pionless effective field theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Solute clustering in polycrystals: Unveiling the interplay of grain boundary junction and long-range solute attraction effects

Spectral analysis of local atomic environments has become a powerful tool for studying solute atom segregation and interactions at grain boundaries in nanocrystalline alloys. When applied to individual grain boundaries, the spectral analysis has shown that solute-solute interaction can be either attractive or repulsive, with long-range relative attraction enhancing the likelihood for solute atoms to begin clustering. In this article, we combine this analysis with a new grain-boundary structure descriptor based on grain-boundary atom coordination, to investigate the impact of grain-boundary junctions on solute atom segregation in polycrystals. Specifically, we systematically characterize the tendency of solute clusters to begin forming at various types of ordinary grain boundaries, triple junctions, and high-order junctions in Ag polycrystals containing either Ni or Cu solute atoms. Our findings demonstrate that the formation of solute clusters at grain boundaries is primarily driven by long-range relative solute attraction, rather than short-range solute-solute interactions. Furthermore, this effect is most pronounced near grain-boundary junctions. Our study highlights the multiscale nature of solute segregation at crystalline interfaces and provides new insights into the complex phenomena governing heterogeneous solute segregation in grain-boundary networks.

Grain-boundary junction↗

NASA NTRS1992

Daily estimates of the earth's pole position with the Global Positioning System

Daily estimates of the earth's pole position have been obtained with measurements from a worldwide network of GPS receivers, obtained during the three week GIG '91 experiment in January-February 1991. For this short-term study, the GPS based polar motion series agrees with the other space based geodetic techniques (Very Long Baseline Interferometry and Satellite Laser Ranging) to about 0.4 mas rms, after the removal of mean biases of order 1-3 mas. The small error in day-to-day variability is not sensitive to the fiducial strategy used, nor are fiducial sites even necessary for monitoring high frequency pole position variability. The small biases indicate that the applied reference frames of the three geodetic techniques are nearly aligned, that the GPS fiducial errors are small, and that systematic errors in GPS are also small (of order 5 ppb). A well determined reference frame is necessary for monitoring the long-term stability of polar motion and for separating it from other long-term signals such as tectonic motion and internal systematic errors.

Lindqwister, Ulf J.↗

NASA NTRS1991

Optical system design for a Lunar Optical Interferometer

The moon offers particular advantages for interferometry, including a vacuum environment, a large stable base on which to assemble multi-kilometer baselines, and a cold nighttime temperature to allow for passive cooling of optics for high IR sensitivity. A baseline design for a Lunar Optical Interferometer (LOI) which exploits these features is presented. The instrument operates in the visible to mid-IL region, and is designed for both astrometry and synthesis imaging. The design uses a Y-shaped array of 12 siderostats, with maximum arm lengths of about 1 km. The inner siderostats are monitored in three dimensions from a central laser metrology structure to allow for high precision astrometry. The outer siderostats, used primarily for synthesis imaging, exploit the availability of bright reference stars in order to determine the instrument geometry. The path delay function is partitioned into coarse and fine components, the former accomplished with switched banks of range mirrors monitored with an absolute laser metrology system, and the latter with a short cat's eye delay line. The back end of the instrument is modular, allowing for beam combiners for astrometry, visible and IR synthesis imaging, and direct planet detection. With 1 m apertures, the instrument will have a point-source imaging sensitivity of about 29 mag; with the laser metrology system, astrometry at the microarcsecond level will be possible.

Colavita, M. M.↗