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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

On the exact continuous mapping of fermions

We derive a rigorous, quantum mechanical map of fermionic creation and annihilation operators to continuous Cartesian variables that exactly reproduces the matrix structure of the many-fermion problem. We show how our scheme can be used to map a general many-fermion Hamiltonian and then consider two specific models that encode the fundamental physics of many fermionic systems, the Anderson impurity and Hubbard models. We use these models to demonstrate how efficient mappings of these Hamiltonians can be constructed using a judicious choice of index ordering of the fermions. This development provides an alternative exact route to calculate the static and dynamical properties of fermionic systems and sets the stage to exploit the quantum-classical and semiclassical hierarchies to systematically derive methods offering a range of accuracies, thus enabling the study of problems where the fermionic degrees of freedom are coupled to complex anharmonic nuclear motion and spins which lie beyond the reach of most currently available methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

DefectTrack: a deep learning-based multi-object tracking algorithm for quantitative defect analysis of in-situ TEM videos in real-time

Abstract In-situ irradiation transmission electron microscopy (TEM) offers unique insights into the millisecond-timescale post-cascade process, such as the lifetime and thermal stability of defect clusters, vital to the mechanistic understanding of irradiation damage in nuclear materials. Converting in-situ irradiation TEM video data into meaningful information on defect cluster dynamic properties (e.g., lifetime) has become the major technical bottleneck. Here, we present a solution called the DefectTrack , the first dedicated deep learning-based one-shot multi-object tracking (MOT) model capable of tracking cascade-induced defect clusters in in-situ TEM videos in real-time. DefectTrack has achieved a Multi-Object Tracking Accuracy (MOTA) of 66.43% and a Mostly Tracked (MT) of 67.81% on the test set, which are comparable to state-of-the-art MOT algorithms. We discuss the MOT framework, model selection, training, and evaluation strategies for in-situ TEM applications. Further, we compare the DefectTrack with four human experts in quantifying defect cluster lifetime distributions using statistical tests and discuss the relationship between the material science domain metrics and MOT metrics. Our statistical evaluations on the defect lifetime distribution suggest that the DefectTrack outperforms human experts in accuracy and speed.

42 ENGINEERING↗
DOE OSTI2023

Quantum simulation of fundamental particles and forces

Key static and dynamic properties of matter — from creation in the Big Bang to evolution into subatomic and astrophysical environments — arise from the underlying fundamental quantum fields of the standard model and their effective descriptions. However, the simulation of these properties lies beyond the capabilities of classical computation alone. Advances in quantum technologies have improved control over quantum entanglement and coherence to the point at which robust simulations of quantum fields are anticipated in the foreseeable future. In this Perspective article, we discuss the emerging area of quantum simulations of standard-model physics, outlining the challenges and opportunities for progress in the context of nuclear and high-energy physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Origin of short- and medium-range order in supercooled liquid Ge 3 Sb 2 Te 6 from ab initio molecular dynamics simulations

Phase-change materials such as Ge–Sb–Te compounds have attracted much attention due to their potential value in electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquids are far from being deeply understood despite their inevitable role in both amorphization and crystallization processes. To this end, we have studied the dynamics properties and structural characteristics of liquid and supercooled liquid Ge 3 Sb 2 Te 6 during the fast cooling process. As the temperature decreases, chemical bonds become more homogeneous, but coordination numbers of Ge, Sb and Te atoms change very little. Meanwhile, the structural order of short-range configuration is obviously enhanced. Further studies suggest that Ge-centered, Sb-centered and Te-centered configurations change to the more ordered defective octahedrons mainly by adjusting the bond-angle relationship and bond length, rather than just by changing the coordination environment. It is the more ordered octahedrons that promote the formation of medium-range order. Our findings provide a deep insight into the origin of local structural order in supercooled liquid Ge 3 Sb 2 Te 6 , which is of great importance for the comprehensive understanding of amorphization and crystallization processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations

In this work, we have performed systematic molecular dynamics simulations to study the structures of liquid carbon at 5000 K with the weight density ranging from 1.4 to 3.5 g cm –3 , using a three-center tight-binding potential of carbon. The simulation results show that the bonding characteristics of the liquid changes predominately from twofold to threefold, and then to fourfold coordination as the density increases. Signals of two structural changes at the densities of about 1.9 and 3.0 g cm –3 respectively are revealed by the slope changes in the density dependence of structural, electronic and dynamical properties. Our simulation results suggest that there are three distinct liquid carbon phases in this density range. However, further thermodynamics calculations, e.g. , free energy calculations, would be required to clarify the possible liquid–liquid transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structural origin of disorder-induced ion conduction in NaFePO 4 cathode materials

Diffusion in NaFePO 4 can be enhanced through amorphization. Based on computations using DFT and machine learning potentials, we ascribe this phenomenon to the formation of less constrained Na-ion environments upon disordering. Most modern battery technologies depend on solid-state crystalline cathode materials. However, some of these materials are constrained by the low ionic conductivity of their most stable phases. An example of this is maricite (NaFePO 4 ). Interestingly, experiments have shown that maricite can improve its rate capability through disordering (amorphization). However, experimental characterization of amorphous cathode materials remains a major challenge, hindering a clear understanding of the structural origin of the disorder-induced improvement in sodium-ion mobility. To address this, we here employ molecular dynamics simulations by first training a machine learning potential for NaFePO 4 based on the atomic cluster expansion approach and a batch active learning potential parameterization scheme. This potential is then applied to explore the structural and dynamical properties of NaFePO 4 glasses as cathode materials. Specifically, we investigate the effect of glass structure on sodium-ion diffusion, revealing the relative influences of short-range and medium-range order features. We find significant heterogeneity in sodium-ion diffusivity in the glass, with fast-conducting ions residing in less constrained atomic environments with fewer P and Fe neighbors. These more mobile ions are also surrounded by larger ring-type structures. Overall, the results and developed approach present promising avenues for developing high-performance glassy cathodes for next-generation batteries.

Christensen, Rasmus↗
DOE OSTI2022

CAPOS: The bulge Cluster APOgee Survey: III. Spectroscopic tomography of Tonantzintla 2

Here, we performed the first detailed spectral analysis of red giant members of the relatively high-metallicity globular cluster (GC) Tononzintla 2 (Ton 2) using high-resolution near-infrared spectra collected with the Apache Point Observatory Galactic Evolution Experiment II survey (APOGEE-2), obtained as part of the bulge Cluster APOgee Survey. We investigated chemical abundances for a variety of species including the light, odd-Z, α-, Fe-peak, and neutron-capture elements from high S/N spectra of seven giant members. The derived mean cluster metallicity is [Fe/H] = –0.70 ± 0.05, with no evidence for an intrinsic metallicity spread. Ton 2 exhibits a typical α-enrichment that follows the trend for high-metallicity Galactic GCs, similar to that seen in 47 Tucanae and NGC 6380. We find a significant nitrogen spread (> 0.87 dex), and a large fraction of nitrogen-enriched stars that populate the cluster. Given the relatively high-metallicity of Ton 2, these nitrogen-enriched stars are well above the typical Galactic levels, indicating the prevalence of the multiple-population phenomenon in this cluster that also contains several stars with typical low first-generation N abundances. We also identify the presence of [Ce/Fe] abundance spread in Ton 2, which is correlated with the nitrogen enhancement, indicating that the s-process enrichment in this cluster has likely been produced by relatively low-mass asymptotic giant branch stars. Furthermore, we find a mean radial velocity of the cluster, –178.6 ± 0.86 km s –1 , with a small velocity dispersion, 2.99 ± 0.61 km s –1 , which is typical of GCs. We also find a prograde bulge-like orbit for Ton 2 that appears to be radial and highly eccentric. Finally, the considerably nitrogen-enhanced population observed in Ton 2, combined with its dynamical properties, makes this object a potential progenitor for the nitrogen-enriched field stars identified so far toward the bulge region at similar metallicity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Horizon-scale variability of M87* from 2017–2021 EHT observations

Here, we report three epochs of polarized images of M87* at 230 GHz using data from the Event Horizon Telescope (EHT) taken in 2017, 2018, and 2021. The baseline coverage of the 2021 observations is significantly improved through the addition of two new EHT stations: the 12 m Kitt Peak Telescope and the Northern Extended Millimetre Array (NOEMA). All observations result in images dominated by a bright, asymmetric ring with a persistent diameter of 43.9 ± 0.6 µas, consistent with expectations for lensed synchrotron emission encircling the apparent shadow of a supermassive black hole. We find that the total intensity and linear polarization of M87* vary significantly across the three epochs. Specifically, the azimuthal brightness distribution of the total intensity images varies from year to year, as expected for a stochastic accretion flow. However, despite a gamma-ray flare erupting in M87 quasi-contemporaneously to the 2018 observations, the 2018 and 2021 images look remarkably similar. The resolved linear polarization fractions in 2018 and 2021 peak at ∼5%, compared to ∼15% in 2017. The spiral polarization pattern on the ring also varies from year to year, including a change in the electric vector position angle helicity in 2021 that could reflect changes in the magnetized accretion flow or an external Faraday screen. The improved 2021 coverage also provides the first EHT constraints on jet emission outside the ring, on scales of ≲ 1 mas. Overall, these observations provide strong proof of the reliability of the EHT images and probe the dynamic properties of the horizon-scale accretion flow surrounding M87*.

accretion, accretion disks↗
DOE OSTI2021

Machine learning on neutron and x-ray scattering and spectroscopies

Neutron and x-ray scattering represent two classes of state-of-the-art materials characterization techniques that measure materials structural and dynamical properties with high precision. These techniques play critical roles in understanding a wide variety of materials systems from catalysts to polymers, nanomaterials to macromolecules, and energy materials to quantum materials. In recent years, neutron and x-ray scattering have received a significant boost due to the development and increased application of machine learning to materials problems. This article reviews the recent progress in applying machine learning techniques to augment various neutron and x-ray techniques, including neutron scattering, x-ray absorption, x-ray scattering, and photoemission. We highlight the integration of machine learning methods into the typical workflow of scattering experiments, focusing on problems that challenge traditional analysis approaches but are addressable through machine learning, including leveraging the knowledge of simple materials to model more complicated systems, learning with limited data or incomplete labels, identifying meaningful spectra and materials representations, mitigating spectral noise, and others. We present an outlook on a few emerging roles machine learning may play in broad types of scattering and spectroscopic problems in the foreseeable future.

Chen, Zhantao↗
DOE OSTI2023

Design and construction of a compact, high-repetition-rate ultrafast electron diffraction instrument

We present the design and performance of a compact ultrafast electron diffraction instrument. The diffractometer provides a means of examining time-resolved ultrafast dynamical properties of solids. The system’s utilization is discussed in terms of instrument parameters and diffraction data from selected condensed matter samples. Here, the difractometer’s performance is highlighted in terms of detection sensitivity, instrumental temporal resolution, and the electron beam transverse coherence length. Following specific details of the construction, we present a practical discussion of parameters such as repetition rate and provide advice on general construction approaches for laboratory-based, keV ultrafast electron diffractometers. In addition, design guidance for constructing a compact electron gun source that is well-suited for studying diffraction from hard condensed matter is given. A unique data acquisition scheme, utilizing high laser repetition rates, is presented.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Dynamics of water in real space and time

Owing to marked advances in instrumentation in X-ray and neutron scattering the time-dependent pair correlation function, the Van Hove function, can now be determined by inelastic X-ray and neutron scattering measurements. The local dynamics of water in real space and time is visualised by this approach. We discuss how the dynamic properties, such as viscosity and diffusion, can be elucidated through the Van Hove function of water.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Signatures for quark matter from multi-messenger observations

In this article we review the prospects for detecting quark matter in neutron star cores. We survey the proposed signatures and emphasize the importance of data from neutron star mergers, which provide access to dynamical properties that operate on short timescales that are not probed by most other neutron star observables.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Active and passive defects in tetragonal tungsten bronze relaxor ferroelectrics

Tetragonal tungsten bronze (TTB) based oxides constitute a large family of dielectric materials which are known to exhibit complex distortions producing incommensurately modulated superstructures as well as significant local deviations from their average symmetry. The local deviations produce diffuse scattering in diffraction experiments. The structure as well as the charge dynamics of these materials are anticipated to be sensitive to defects, such as cation or oxygen vacancies. In this work, in an effort to understand how the structural and charge dynamical properties respond to these two types of vacancy defects, we have performed measurements of dielectric susceptibilities and single crystal diffraction experiments of two types of TTB materials with both ‘filled’ (Ba 2 NdFeNb 4 O 15 and Ba 2 PrFeNb 4 O 15 ) and ‘unfilled’ (Sr 0.5 Ba 0.5 Nb 2 O 6 ) cation sublattices. We also perform these measurements before and after oxygen annealing, which alters the oxygen vacancy concentrations. Surprisingly, we find that many of the diffuse scattering features that are present in the unfilled structure are also present in the filled structure, suggesting that the random fields and disorder that are characteristic of the unfilled structure are not responsible for many of the local structural features that are reflected in the diffuse scattering. Furthermore, oxygen annealing clearly affected both color and dielectric properties, consistent with a diminishment of the oxygen vacancy concentration, but had little effect on observed diffuse patterns.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Automated characterization of spatial and dynamical heterogeneity in supercooled liquids via implementation of machine learning

Abstract A computational approach by an implementation of the principle component analysis (PCA) with K -means and Gaussian mixture (GM) clustering methods from machine learning algorithms to identify structural and dynamical heterogeneities of supercooled liquids is developed. In this method, a collection of the average weighted coordination numbers ( W C N s ‾ ) of particles calculated from particles’ positions are used as an order parameter to build a low-dimensional representation of feature (structural) space for K -means clustering to sort the particles in the system into few meso-states using PCA. Nano-domains or aggregated clusters are also formed in configurational (real) space from a direct mapping using associated meso-states’ particle identities with some misclassified interfacial particles. These classification uncertainties can be improved by a co-learning strategy which utilizes the probabilistic GM clustering and the information transfer between the structural space and configurational space iteratively until convergence. A final classification of meso-states in structural space and domains in configurational space are stable over long times and measured to have dynamical heterogeneities. Armed with such a classification protocol, various studies over the thermodynamic and dynamical properties of these domains indicate that the observed heterogeneity is the result of liquid–liquid phase separation after quenching to a supercooled state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Model-based approach to investigate equipment-induced error in pressure-waveform derived hemodynamic measurements

Advanced hemodynamic monitoring systems have provided less invasive methods for estimating pressure-derived measurements such as pressure-derived cardiac output (CO) measurements. These devices apply algorithms to arterial pressure waveforms recorded via pressure recording components that transmit the pressure signal to a pressure monitor. While standards have been developed for pressure monitoring equipment, it is unclear how the equipment-induced error can affect secondary measurements from pressure waveforms. We propose an approach for modelling different components of a pressure monitoring system and use this model-based approach to investigate the effect of different pressure recording configurations on pressure-derived hemodynamic measurements. The proposed model-based approach is a three-step process. (1) Modelling the response of pressure recording components using bench tests; (2) verifying the identified models through nonparametric equivalence tests; and (3) assessing the effects of pressure recording components on pressure-derived measurements. To delineate the application of this approach, we performed a series of model-based analyses to quantify the combined effect of a wide range of tubing configurations with various damping ratios and natural frequencies and monitors with different bandwidths on pressure waveforms and CO measurements by six pulse contour algorithms. Model-based results show the error in pressure-derived CO measurements because of tubing configurations with different natural frequencies and damping ratios. Tubing configurations with low natural frequencies (<23 Hz) altered characteristics of pressure waveforms in a way that affected the CO measurement, some by as much as 20%. Our method can serve as a tool to quantify the performance of pressure recording systems with different dynamic properties. In conclusion, this approach can be applied to investigate the effects of physiologic signal recording configurations on various pressure-derived hemodynamic measurements.

42 ENGINEERING↗
DOE OSTI2023

MaNGA DynPop – II. Global stellar population, gradients, and star-formation histories from integral-field spectroscopy of 10K galaxies: link with galaxy rotation, shape, and total-density gradients

ABSTRACT This is the second paper of the Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Dynamics and stellar Population (DynPop) series, which analyses the global stellar population, radial gradients, and non-parametric star-formation history of ∼10K galaxies from the MaNGA Survey final data release 17 and relates them with dynamical properties of galaxies. We confirm the correlation between the stellar population properties and the stellar velocity dispersion σe, but also find that younger galaxies are more metal-poor at fixed σe. Stellar age, metallicity, and mass-to-light ratio (M*/L) all decrease with increasing galaxy rotation, while their radial gradients become more negative (i.e. lower value at the outskirts). The exception is the slow rotators, which also appear to have significantly negative metallicity gradients, confirming the mass–metallicity gradient correlation. Massive disc galaxies in the green valley, on the $(\sigma _{\rm e},\rm age)$ plane, show the most negative age and metallicity gradients, consistent with their old central bulges surrounded by young star-forming discs and metal-poor gas accretion. Galaxies with high σe, steep total mass-density slope, low dark matter fraction, high M*/L, and high metallicity have the highest star-formation rate at earlier times, and are currently quenched. We also discover a population of low-mass star-forming galaxies with low rotation but physically distinct from the massive slow rotators. A catalogue of these stellar population properties is provided publicly.

Astronomy & Astrophysics↗
DOE OSTI2024

Structural complexity of snapshots of two-dimensional Fermi-Hubbard systems

The development of quantum gas microscopy for two-dimensional optical lattices has provided an unparalleled tool to study the Fermi-Hubbard model (FHM) with ultracold atoms. Spin-resolved projective measurements, or snapshots, have played a significant role in quantifying correlation functions, theory verification, and thus the uncovering of underlying physical phenomena such as antiferromagnetism at commensurate filling on bipartite lattices and other charge and spin correlations, as well as dynamical properties at various densities. Here we employ a recent concept, the multiscale structural complexity, and show that when computed for the snapshots (of single spin species, local moments, or total density) it can provide a theory-free property, immediately accessible to experiments. Specifically, after benchmarking results for Ising and $XY$ models, we study the structural complexity of snapshots of the repulsive FHM in the two-dimensional square lattice as a function of doping and temperature. We generate projective measurements using determinant quantum Monte Carlo and compare their complexities against those from the experiment. We demonstrate that these complexities are linked to relevant physical observables such as the entropy and double occupancy. Their behaviors capture the development of correlations and relevant length scales in the system. Furthermore, we provide an open-source code in python which can be implemented into data analysis routines in experimental settings for the square lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗